************************************************************************ *************** 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 08:26:07 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/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 ---------------------------- 7 : 0.00000000 0.00000000 1.40000000 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 --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % 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 ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.371340 0.000000 1.000000 0.000000 IC 15.371340 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32878.01 MHz ( 1.096692 cm-1) @ Nuclear repulsion energy : 17.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.672362 -1.218616 -0.531942 Huckel EHT eigenvalues for symmetry : 2 -0.590755 Huckel EHT eigenvalues for symmetry : 3 -0.590755 Huckel EHT eigenvalues for symmetry : 5 -15.673619 -0.856611 -0.324449 Huckel EHT eigenvalues for symmetry : 6 -0.426645 Huckel EHT eigenvalues for symmetry : 7 -0.426645 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:26:07 2019 Host name : nazare087.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 14 @ 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 7 | 3 1 1 0 2 0 0 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 14 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 -108.565771697 1.64D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.014841 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.690004579 2.08D-01 -1.24D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011400 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.693506191 5.80D-02 -3.50D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012825 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.693830186 1.18D-02 -3.24D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012286 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.693844259 1.93D-03 -1.41D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012356 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.693844676 2.34D-04 -4.17D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012338 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.693844682 2.92D-05 -6.07D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012339 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.693844682 1.85D-06 -9.28D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012339 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.693844682 1.85D-07 -2.98D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.693844682311 1.85D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.78182761 -1.23996654 -0.57504965 0.84552691 0.96660857 1.88642557 2.20557141 3.70435794 2 B3u -0.48701254 0.91876819 1.70258297 3 B2u -0.48701254 0.91876819 1.70258297 4 B1g 1.88642557 5 B1u -15.78102685 -0.88177233 0.31792459 0.85671613 1.32216379 2.10315375 3.04408399 4.06454037 6 B2g 0.01888838 1.00242884 2.56133655 7 B3g 0.01888838 1.00242884 2.56133655 8 Au 2.10315375 E(LUMO) : 0.01888838 au (symmetry 6) - E(HOMO) : -0.48701254 au (symmetry 3) ------------------------------------------ gap : 0.50590092 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.693844682311 @ Nuclear repulsion: 17.500000000000 @ Electronic energy: -126.193844682311 @ Final gradient norm: 0.000000185101 Date and time (Linux) : Wed Oct 9 08:26:07 2019 Host name : nazare087.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 N :s 0.7070 0.0026 -0.0022 -0.4048 0.1057 0.0000 0.1532 2 N :s 0.0005 0.6708 0.2060 -1.7292 0.3603 0.0000 0.7005 3 N :s 0.0013 -0.1030 0.1218 2.2180 -0.2841 -0.0000 -0.6260 4 N :pz -0.0015 -0.1792 0.6686 -0.2368 -0.9005 0.0000 -0.5585 5 N :pz 0.0011 0.0406 -0.0494 0.2756 1.1802 -0.0000 0.5573 6 N :dxx -0.0005 -0.0039 0.0025 -0.1015 -0.0141 -0.3466 0.2071 7 N :dyy -0.0005 -0.0039 0.0025 -0.1015 -0.0141 0.3466 0.2071 8 N :dzz -0.0005 0.0153 -0.0220 -0.1506 0.1294 -0.0000 -0.3406 Orbital 8 1 N :s 0.1917 2 N :s 2.1039 3 N :s -0.2568 5 N :pz -0.0504 6 N :dxx -0.5679 7 N :dyy -0.5679 8 N :dzz -0.4615 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6050 -1.0589 0.1097 2 N :px 0.0419 1.1185 -0.0014 3 N :dxz -0.0337 0.0405 0.6433 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6050 -1.0589 0.1097 2 N :py 0.0419 1.1185 -0.0014 3 N :dyz -0.0337 0.0405 0.6433 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6932 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0103 0.0040 -0.0892 0.6053 -0.0000 -0.2762 2 N :s 0.0001 0.7417 -0.3812 -0.4178 2.3507 -0.0000 -0.7745 3 N :s -0.0002 0.0022 -0.6753 -0.0580 -4.8000 0.0000 2.7316 4 N :pz -0.0013 0.2040 0.6373 -0.9730 -0.3134 0.0000 -0.3230 5 N :pz 0.0016 -0.0318 0.6964 1.6019 1.8666 -0.0000 -1.2671 6 N :dxx -0.0004 0.0001 -0.0046 -0.0190 0.1165 -0.3610 -0.3549 7 N :dyy -0.0004 0.0001 -0.0046 -0.0190 0.1165 0.3610 -0.3549 8 N :dzz -0.0001 -0.0065 0.0108 -0.1008 0.1206 -0.0000 0.5626 Orbital 8 1 N :s 0.1091 2 N :s 1.8401 3 N :s 0.9237 4 N :pz 0.2211 5 N :pz -0.5633 6 N :dxx -0.5804 7 N :dyy -0.5804 8 N :dzz -0.6805 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6627 -1.0464 0.0602 2 N :px 0.1745 1.4568 -0.3145 3 N :dxz 0.0106 0.0166 0.8267 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6627 -1.0464 0.0602 2 N :py 0.1745 1.4568 -0.3145 3 N :dyz 0.0106 0.0166 0.8267 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7219 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:26:07 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -109.1696596792116480 Iter. 1: Coupled cluster CC2 energy : -109.1681856334093510 Iter. 2: Coupled cluster CC2 energy : -109.1905646904768759 Iter. 3: Coupled cluster CC2 energy : -109.1961265648725430 Iter. 4: Coupled cluster CC2 energy : -109.1962652838626013 Iter. 5: Coupled cluster CC2 energy : -109.1963125847002232 Iter. 6: Coupled cluster CC2 energy : -109.1963116555699713 Iter. 7: Coupled cluster CC2 energy : -109.1963121323458381 Iter. 8: Coupled cluster CC2 energy : -109.1963124536325012 Iter. 9: Coupled cluster CC2 energy : -109.1963123677226406 Iter. 10: Coupled cluster CC2 energy : -109.1963123804742537 Iter. 11: Coupled cluster CC2 energy : -109.1963123692796955 Iter. 12: Coupled cluster CC2 energy : -109.1963123681416761 CC2 energy converged to within 0.10D-07 is -109.196312368142 Final 2-norm of the CC vector function: 1.51283057D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6938446823 Total MP2 energy: -109.1696596792 Total CC2 energy: -109.1963123681 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7033359471 19.1387446845 2 0.8774542268 23.8767440929 3 0.9096687384 24.7533455439 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.492976421067382 @@ 1 2 -108.318858141313498 @@ 1 3 -108.286643629758473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5937 % Double Excitation Contribution : 12.4063 % ||T1||/||T2|| : 2.6571 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 | | -0.927407 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.098654 | | 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.096743 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.174607 | | 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.096743 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.174606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.187183 Printed all double excitations greater than 0.070445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.5585 % Double Excitation Contribution : 54.4415 % ||T1||/||T2|| : 0.9148 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 | | -0.188234 | | 2 2 | 1 1 | 16 | | 0.438084 | | 3 3 | 1 1 | 18 | | 0.438104 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.317173 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.545672 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.317187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.134994 Printed all double excitations greater than 0.147569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.6696 % Double Excitation Contribution : 47.3304 % ||T1||/||T2|| : 1.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.509134 | | 3 3 | 1 1 | 18 | | -0.509119 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.461648 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.461635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.145148 Printed all double excitations greater than 0.137594 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6458795366 17.5752762228 2 0.8996866176 24.4817182192 3 0.9153937043 24.9091297898 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.550432831576828 @@ 1 2 -108.296625750572076 @@ 1 3 -108.280918663889409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3171 % Double Excitation Contribution (+/-): 1.2076 % / 2.4753 % ||T1||/||T2|| : 5.1140 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 | | -0.969080 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.048421 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.062551 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.079859 | | 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.048421 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.062551 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.079859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2256 % Double Excitation Contribution (+/-): 14.8162 % / 0.9582 % ||T1||/||T2|| : 2.3107 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 | | -0.356089 | | 2 2 | 1 1 | 16 | | -0.580484 | | 3 3 | 1 1 | 18 | | -0.580484 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.372190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.183549 Printed all double excitations greater than 0.079434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5826 % Double Excitation Contribution (+/-): 0.5625 % / 25.8549 % ||T1||/||T2|| : 1.6689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.602632 | | 3 3 | 1 1 | 18 | | 0.602632 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.493165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.171561 Printed all double excitations greater than 0.102796 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.964 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 0.4747776568 12.9193572322 2 0.9614081900 26.1612476396 3 1.0299913432 28.0274901724 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.721534711389040 @@ 2 2 -108.234904178180827 @@ 2 3 -108.166321024954684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3662 % Double Excitation Contribution : 16.6338 % ||T1||/||T2|| : 2.2387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.903825 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.136590 | | 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.101150 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.236845 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.193832 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.106582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.182610 Printed all double excitations greater than 0.081569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3429 % Double Excitation Contribution : 20.6571 % ||T1||/||T2|| : 1.9598 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 | | 0.854047 | | 6 5 | 1 2 | 16 | | -0.239431 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.272416 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.246673 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.118815 | | 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.101962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.178149 Printed all double excitations greater than 0.090900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4115 % Double Excitation Contribution : 7.5885 % ||T1||/||T2|| : 3.4897 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 | | 0.952460 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.066318 | | 5 5 2 1 | 4 6 1 3 | 13 18 | 1073 | -0.077925 | | 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.128778 | | 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.120201 | | 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.057738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192262 Printed all double excitations greater than 0.055094 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.964 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 0.3942861012 10.7290705886 2 0.9339914855 25.4152011596 3 1.0023346489 27.2749132395 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.802026266934092 @@ 2 2 -108.262320882685515 @@ 2 3 -108.193977719192844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5260 % Double Excitation Contribution (+/-): 0.8806 % / 2.5934 % ||T1||/||T2|| : 5.2712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.975937 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.050267 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.067583 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.066865 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.086654 | | 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.049987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196495 Printed all double excitations greater than 0.037277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4070 % Double Excitation Contribution (+/-): 2.8206 % / 7.7723 % ||T1||/||T2|| : 2.9052 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 | | -0.199323 | | 2 1 | 1 3 | 5 | | -0.899901 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.195521 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.146206 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.149000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.189111 Printed all double excitations greater than 0.065094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5511 % Double Excitation Contribution (+/-): 0.6660 % / 1.7828 % ||T1||/||T2|| : 6.3115 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 | | 0.969432 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.056230 | | 5 5 2 1 | 4 6 1 3 | 13 18 | (-) 1073 | 0.032536 | | 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.045761 | | 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.045879 | | 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.049661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031298 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.964 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4747777928 12.9193609339 2 0.9614089773 26.1612690648 3 1.0299917430 28.0275010522 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.721534575353289 @@ 3 2 -108.234903390821287 @@ 3 3 -108.166320625127682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3662 % Double Excitation Contribution : 16.6338 % ||T1||/||T2|| : 2.2387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.903825 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.101151 | | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.136590 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.193832 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.236845 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.106582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.182610 Printed all double excitations greater than 0.081569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3427 % Double Excitation Contribution : 20.6573 % ||T1||/||T2|| : 1.9598 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 | | -0.854046 | | 7 5 | 1 2 | 16 | | 0.239428 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.246673 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.272421 | | 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.101959 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.118813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.178149 Printed all double excitations greater than 0.090901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4116 % Double Excitation Contribution : 7.5884 % ||T1||/||T2|| : 3.4897 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 | | 0.952460 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.066287 | | 7 6 1 2 | 1 2 3 1 | 7 20 | 1107 | -0.077919 | | 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | -0.120205 | | 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | -0.128782 | | 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.057737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192262 Printed all double excitations greater than 0.055094 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 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 0.3942855067 10.7290544119 2 0.9339908050 25.4151826427 3 1.0023349271 27.2749208075 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.802026861417446 @@ 3 2 -108.262321563168371 @@ 3 3 -108.193977441072349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5260 % Double Excitation Contribution (+/-): 0.8806 % / 2.5934 % ||T1||/||T2|| : 5.2712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.975938 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.050268 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.086653 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.067583 | | 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.049988 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.066864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196495 Printed all double excitations greater than 0.037277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4069 % Double Excitation Contribution (+/-): 2.8210 % / 7.7721 % ||T1||/||T2|| : 2.9052 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 | | 0.199332 | | 3 1 | 1 3 | 5 | | 0.899898 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.148996 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.195519 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.146217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.189110 Printed all double excitations greater than 0.065094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5512 % Double Excitation Contribution (+/-): 0.6655 % / 1.7832 % ||T1||/||T2|| : 6.3116 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 | | 0.969431 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.056233 | | 7 6 1 2 | 1 2 3 1 | 7 20 | (-) 1107 | 0.032535 | | 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | 0.049665 | | 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | 0.045765 | | 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | 0.045883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031297 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9096682806 24.7533330858 2 0.9177733742 24.9738839025 3 1.0118017559 27.5325263229 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.286644087586637 @@ 4 2 -108.278538993961646 @@ 4 3 -108.184510612287411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8535 % Double Excitation Contribution : 63.1465 % ||T1||/||T2|| : 0.7640 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 | | 0.425887 | | 3 2 | 1 1 | 4 | | 0.425869 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.413252 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.359045 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.413267 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.359061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.121414 Printed all double excitations greater than 0.158929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6475 % Double Excitation Contribution : 63.3525 % ||T1||/||T2|| : 0.7606 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 | | -0.424777 | | 3 2 | 1 1 | 4 | | 0.424799 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.388522 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.388520 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.388497 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.388499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.121074 Printed all double excitations greater than 0.159189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5325 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.683267 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.729430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9153936304 24.9091277796 2 0.9166180804 24.9424467593 3 1.0118010770 27.5325078515 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.280918737762562 @@ 4 2 -108.279694287749791 @@ 4 3 -108.184511291097991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5827 % Double Excitation Contribution (+/-): 0.5625 % / 25.8548 % ||T1||/||T2|| : 1.6690 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 | | 0.602642 | | 3 2 | 1 1 | 4 | | 0.602623 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.266728 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.226428 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.266738 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.226435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.171561 Printed all double excitations greater than 0.102796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4704 % Double Excitation Contribution (+/-): 0.5485 % / 29.9810 % ||T1||/||T2|| : 1.5085 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 | | 0.584869 | | 3 2 | 1 1 | 4 | | -0.584903 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.304043 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.224273 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.304028 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.224260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.166698 Printed all double excitations greater than 0.110507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0003 % Double Excitation Contribution (+/-): 0.0000 % / 99.9997 % ||T1||/||T2|| : 0.0016 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 | | 0.000658 | | 2 3 | 2 1 | 7 | | 0.000907 | | 3 2 | 1 1 | 4 | | -0.000657 | | 3 2 | 2 1 | 5 | | -0.000905 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.424385 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.563156 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.426926 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.566113 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000317 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2782780516 7.5723309781 2 0.3938899931 10.7182919391 3 0.6149173839 16.7327531903 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.918034316584524 @@ 5 2 -108.802422375028527 @@ 5 3 -108.581394984254842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5643 % Double Excitation Contribution : 2.4357 % ||T1||/||T2|| : 6.3289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.695824 | | 7 3 | 1 1 | 22 | | 0.695824 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.040375 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.036827 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.036827 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.040375 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043968 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7918 % Double Excitation Contribution : 3.2082 % ||T1||/||T2|| : 5.4927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.593795 | | 6 2 | 1 1 | 19 | | -0.545753 | | 7 3 | 1 1 | 22 | | -0.545753 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.051480 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.059992 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.059992 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.037269 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.037269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196766 Printed all double excitations greater than 0.035823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8083 % Double Excitation Contribution : 6.1917 % ||T1||/||T2|| : 3.8924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.209638 | | 5 1 | 1 3 | 13 | | 0.820054 | | 6 2 | 1 1 | 19 | | 0.310339 | | 7 3 | 1 1 | 22 | | 0.310339 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.054074 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.099403 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.109833 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.109833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.193709 Printed all double excitations greater than 0.049766 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565049948 4.2587175446 2 0.2053947663 5.5890759000 3 0.4349431609 11.8354054612 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.039807373328316 @@ 5 2 -108.990917601860119 @@ 5 3 -108.761369207225727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4709 % Double Excitation Contribution (+/-): 0.1874 % / 0.3417 % ||T1||/||T2|| : 13.7120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697960 | | 7 3 | 1 1 | 22 | | 0.697960 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.015879 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.015144 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.015879 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.015144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4428 % Double Excitation Contribution (+/-): 0.1403 % / 0.4168 % ||T1||/||T2|| : 13.3596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.700760 | | 7 3 | 1 1 | 22 | | 0.700760 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.016238 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.016943 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.016943 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.016238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6372 % Double Excitation Contribution (+/-): 0.4546 % / 0.9082 % ||T1||/||T2|| : 8.5075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.979099 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045891 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045891 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037464 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023348 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2430756397 6.6144246232 2 0.5191414049 14.1265562276 3 0.7708737845 20.9765427273 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.953236728470088 @@ 6 2 -108.677170963258249 @@ 6 3 -108.425438583644677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4086 % Double Excitation Contribution : 5.5914 % ||T1||/||T2|| : 4.1091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.965809 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.084958 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.128662 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7244 % Double Excitation Contribution : 2.2756 % ||T1||/||T2|| : 6.5532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.976466 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.033803 | | 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.040235 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.040214 | | 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.034181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197711 Printed all double excitations greater than 0.030170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1642 % Double Excitation Contribution : 16.8358 % ||T1||/||T2|| : 2.2225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.884622 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082227 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.285796 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.192357 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.182389 Printed all double excitations greater than 0.082063 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2037944986 5.5455304025 2 0.4670034902 12.7078113989 3 0.7460427267 20.3008552734 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.992517869495074 @@ 6 2 -108.729308877954082 @@ 6 3 -108.450269641435696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4942 % Double Excitation Contribution (+/-): 0.4783 % / 1.0275 % ||T1||/||T2|| : 8.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.984741 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026166 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.031054 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.027450 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.040978 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052411 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.041028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3828 % Double Excitation Contribution (+/-): 0.1386 % / 0.4786 % ||T1||/||T2|| : 12.6893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.977381 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.017871 | | 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.016872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1298 % Double Excitation Contribution (+/-): 0.4686 % / 2.4016 % ||T1||/||T2|| : 5.8173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.959224 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.045145 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.044318 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.095882 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.044826 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.047898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197109 Printed all double excitations greater than 0.033883 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2430756397 6.6144246232 2 0.5191414049 14.1265562276 3 0.7708737845 20.9765427273 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.953236728470088 @@ 7 2 -108.677170963258263 @@ 7 3 -108.425438583644677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4086 % Double Excitation Contribution : 5.5914 % ||T1||/||T2|| : 4.1091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.965809 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.084958 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.128662 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7244 % Double Excitation Contribution : 2.2756 % ||T1||/||T2|| : 6.5532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.976466 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.033803 | | 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.040235 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.040214 | | 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.034181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197711 Printed all double excitations greater than 0.030170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1642 % Double Excitation Contribution : 16.8358 % ||T1||/||T2|| : 2.2225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.884622 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082227 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.285796 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.192357 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.182389 Printed all double excitations greater than 0.082063 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2037944986 5.5455304025 2 0.4670034902 12.7078113989 3 0.7460427267 20.3008552734 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.992517869495074 @@ 7 2 -108.729308877954082 @@ 7 3 -108.450269641435696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4942 % Double Excitation Contribution (+/-): 0.4783 % / 1.0275 % ||T1||/||T2|| : 8.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.984741 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.031054 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.027450 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026166 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.040978 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.041028 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3828 % Double Excitation Contribution (+/-): 0.1386 % / 0.4786 % ||T1||/||T2|| : 12.6893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.977381 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.017871 | | 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.016872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1298 % Double Excitation Contribution (+/-): 0.4686 % / 2.4016 % ||T1||/||T2|| : 5.8173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.959224 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.045145 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.044318 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.044826 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.095882 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197109 Printed all double excitations greater than 0.033883 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2496304832 6.7927909886 2 0.2782779719 7.5723288115 3 1.1304485304 30.7610692911 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.946681884949925 @@ 8 2 -108.918034396206963 @@ 8 3 -108.065863837714062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0967 % Double Excitation Contribution : 1.9033 % ||T1||/||T2|| : 7.1792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.697161 | | 7 2 | 1 1 | 4 | | -0.697154 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.034889 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.033545 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.033541 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.034893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5642 % Double Excitation Contribution : 2.4358 % ||T1||/||T2|| : 6.3289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.695823 | | 7 2 | 1 1 | 4 | | 0.695824 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.032392 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.037484 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.037484 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.032393 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.043969 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.043969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0468 % Double Excitation Contribution : 9.9532 % ||T1||/||T2|| : 3.0078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.667793 | | 7 2 | 2 1 | 5 | | 0.667847 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.107366 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.125464 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.125473 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.107357 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.068975 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.068975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.189786 Printed all double excitations greater than 0.063097 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2053876090 5.5888811414 2 0.2443730794 6.6497297548 3 1.1230985387 30.5610658409 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.990924759107457 @@ 8 2 -108.951939288716162 @@ 8 3 -108.073213829490001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4426 % Double Excitation Contribution (+/-): 0.1404 % / 0.4170 % ||T1||/||T2|| : 13.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700758 | | 7 2 | 1 1 | 4 | | 0.700761 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.015331 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.017863 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.017862 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.015332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2466 % Double Excitation Contribution (+/-): 0.1686 % / 0.5848 % ||T1||/||T2|| : 11.4775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.701143 | | 7 2 | 1 1 | 4 | | 0.701152 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.020088 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.020086 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.021765 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.021765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4277 % Double Excitation Contribution (+/-): 0.4827 % / 2.0896 % ||T1||/||T2|| : 6.1544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.693386 | | 7 2 | 2 1 | 5 | | 0.693441 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.048168 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.057406 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.057407 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.048168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197411 Printed all double excitations greater than 0.032077 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.1963123681416761 Iter. 1: Coupled cluster CCSD energy : -109.0351558916892714 Iter. 2: Coupled cluster CCSD energy : -109.0925684257655917 Iter. 3: Coupled cluster CCSD energy : -109.0987449773159028 Iter. 4: Coupled cluster CCSD energy : -109.1053777574088457 Iter. 5: Coupled cluster CCSD energy : -109.1068385465713249 Iter. 6: Coupled cluster CCSD energy : -109.1071680589778623 Iter. 7: Coupled cluster CCSD energy : -109.1072753278908607 Iter. 8: Coupled cluster CCSD energy : -109.1072889786292421 Iter. 9: Coupled cluster CCSD energy : -109.1072842251819850 Iter. 10: Coupled cluster CCSD energy : -109.1072858009297590 Iter. 11: Coupled cluster CCSD energy : -109.1072837184752586 Iter. 12: Coupled cluster CCSD energy : -109.1072840835686577 Iter. 13: Coupled cluster CCSD energy : -109.1072839096111977 Iter. 14: Coupled cluster CCSD energy : -109.1072838671163936 Iter. 15: Coupled cluster CCSD energy : -109.1072838313207853 Iter. 16: Coupled cluster CCSD energy : -109.1072838188828484 Iter. 17: Coupled cluster CCSD energy : -109.1072838168314547 CCSD energy converged to within 0.10D-07 is -109.107283816831 Final 2-norm of the CC vector function: 9.45372430D-09 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6938446823 Total RSTAR energy: -109.1963123681 Total CCSD energy: -109.1072838168 +--------------------------------------------+ ! 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: 1995 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 3 4.84161227D-01 6.82738690D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33186920 2 0.47555077 3 0.48416123 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 6.827387D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3318692418 9.0306214466 2 0.3985493866 10.8450804855 3 0.4757396599 12.9455346684 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.775414575012789 @@ 1 2 -108.708734430229057 @@ 1 3 -108.631544156971941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5469 % Double Excitation Contribution : 99.4531 % ||T1||/||T2|| : 0.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.045745 | | 3 3 | 1 1 | 18 | | -0.045746 | | 5 5 | 1 2 | 26 | | 0.028761 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394291 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394293 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.770363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.014790 Printed all double excitations greater than 0.199452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285082 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.570166 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285080 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.285082 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.570166 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.285082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0900 % Double Excitation Contribution : 99.9100 % ||T1||/||T2|| : 0.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.020294 | | 3 3 | 1 1 | 18 | | 0.020294 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.694069 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.694070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.006001 Printed all double excitations greater than 0.199910 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3306181220 8.9965767449 2 0.5237987243 14.2532883368 3 0.5300347112 14.4229781718 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.776665694818220 @@ 1 2 -108.583485092487550 @@ 1 3 -108.577249105603912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1020 % Double Excitation Contribution (+/-): 0.0454 % / 99.8526 % ||T1||/||T2|| : 0.0320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.022078 | | 3 3 | 1 1 | 18 | | 0.022078 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.985301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.006388 Printed all double excitations greater than 0.199898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2175 % Double Excitation Contribution (+/-): 10.1950 % / 85.5875 % ||T1||/||T2|| : 0.2098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.140119 | | 3 3 | 1 1 | 18 | | -0.140119 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.205169 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.205169 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.880710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.041073 Printed all double excitations greater than 0.195737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4117 % Double Excitation Contribution (+/-): 79.3883 % / 15.2000 % ||T1||/||T2|| : 0.2392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.100691 | | 3 3 | 1 1 | 18 | | 0.100691 | | 5 5 | 1 2 | 26 | | 0.176836 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.211451 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.257264 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.211451 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.257264 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.831629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.046526 Printed all double excitations greater than 0.194513 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.3998918357 10.8816103831 2 0.5157572694 14.0344692159 3 0.5440650992 14.8047644486 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.707391981152171 @@ 2 2 -108.591526547461925 @@ 2 3 -108.563218717665535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.8661 % Double Excitation Contribution : 64.1339 % ||T1||/||T2|| : 0.7478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.591405 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.607621 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.188121 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.440506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.119777 Printed all double excitations greater than 0.160167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1589 % Double Excitation Contribution : 67.8411 % ||T1||/||T2|| : 0.6885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.563099 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.601007 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.485598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.113418 Printed all double excitations greater than 0.164731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3836 % Double Excitation Contribution : 65.6164 % ||T1||/||T2|| : 0.7239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.581399 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.459576 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.183423 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.542593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.117275 Printed all double excitations greater than 0.162008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.3758720353 10.2279983665 2 0.3955851213 10.7644187246 3 0.4607346168 12.5372266778 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.731411781523434 @@ 2 2 -108.711698695487769 @@ 2 3 -108.646549199985358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6511 % Double Excitation Contribution (+/-): 0.1419 % / 8.2070 % ||T1||/||T2|| : 3.3133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.950338 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.169157 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.187675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.191469 Printed all double excitations greater than 0.057789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9831 % Double Excitation Contribution (+/-): 11.2105 % / 86.8064 % ||T1||/||T2|| : 0.1422 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 | | 0.096522 | | 6 5 | 1 2 | 16 | | 0.093011 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.627636 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.327314 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.653550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.028165 Printed all double excitations greater than 0.198007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3990 % Double Excitation Contribution (+/-): 32.7146 % / 36.8864 % ||T1||/||T2|| : 0.6609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.546592 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.563222 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.459342 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.359574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.110271 Printed all double excitations greater than 0.166854 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.3998918356 10.8816103818 2 0.5157571959 14.0344672180 3 0.5440652166 14.8047676453 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.707391981200374 @@ 3 2 -108.591526620882718 @@ 3 3 -108.563218600188563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.8661 % Double Excitation Contribution : 64.1339 % ||T1||/||T2|| : 0.7478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.591405 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.188124 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.607618 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.440508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.119777 Printed all double excitations greater than 0.160167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1590 % Double Excitation Contribution : 67.8410 % ||T1||/||T2|| : 0.6885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.563100 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.485698 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.600907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.113418 Printed all double excitations greater than 0.164731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3840 % Double Excitation Contribution : 65.6160 % ||T1||/||T2|| : 0.7239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.581402 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.183547 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.459701 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.542465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.117276 Printed all double excitations greater than 0.162007 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.3758720179 10.2279978921 2 0.3955851018 10.7644181915 3 0.4466366005 12.1536001375 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.731411798959613 @@ 3 2 -108.711698715080132 @@ 3 3 -108.660647216366684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6511 % Double Excitation Contribution (+/-): 0.1419 % / 8.2070 % ||T1||/||T2|| : 3.3133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.950338 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.169155 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.187677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.191469 Printed all double excitations greater than 0.057789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9832 % Double Excitation Contribution (+/-): 11.2105 % / 86.8063 % ||T1||/||T2|| : 0.1422 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 | | -0.096520 | | 7 5 | 1 2 | 16 | | -0.093018 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.627696 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.327314 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.653489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.028165 Printed all double excitations greater than 0.198007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1766 % Double Excitation Contribution (+/-): 0.1078 % / 99.7156 % ||T1||/||T2|| : 0.0421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.029718 | | 4 2 | 1 1 | 7 | | -0.029717 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.492754 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.492755 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.492753 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.492755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.008405 Printed all double excitations greater than 0.199823 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3985493465 10.8450793947 2 0.4757396472 12.9455343237 3 0.4839901006 13.1700405815 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.708734470314980 @@ 4 2 -108.631544169637152 @@ 4 3 -108.623293716222506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495196 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495196 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495196 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0456 % Double Excitation Contribution : 99.9544 % ||T1||/||T2|| : 0.0214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.014446 | | 3 2 | 1 1 | 4 | | -0.014446 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.518403 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.469652 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.518401 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.469651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004272 Printed all double excitations greater than 0.199954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8931 % Double Excitation Contribution : 98.1069 % ||T1||/||T2|| : 0.1389 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 | | 0.093595 | | 3 2 | 1 1 | 4 | | 0.093595 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.216039 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.440517 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.485458 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.440515 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.485458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.027518 Printed all double excitations greater than 0.198098 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3306181322 8.9965770213 2 0.3904227657 10.6239438823 3 0.5015594636 13.6481272682 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.776665684659335 @@ 4 2 -108.716861051112133 @@ 4 3 -108.605724353228581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1020 % Double Excitation Contribution (+/-): 0.0454 % / 99.8526 % ||T1||/||T2|| : 0.0320 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 | | 0.022078 | | 3 2 | 1 1 | 4 | | 0.022078 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494536 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.490764 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494536 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.490764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.006388 Printed all double excitations greater than 0.199898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3559 % Double Excitation Contribution (+/-): 0.1083 % / 99.5358 % ||T1||/||T2|| : 0.0598 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 | | 0.041335 | | 3 2 | 1 1 | 4 | | -0.041335 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.497800 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.485391 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497800 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.485392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.011931 Printed all double excitations greater than 0.199644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3497 % Double Excitation Contribution (+/-): 6.9142 % / 88.7361 % ||T1||/||T2|| : 0.2132 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 | | -0.141269 | | 2 3 | 2 1 | 7 | | 0.042325 | | 3 2 | 1 1 | 4 | | 0.141269 | | 3 2 | 2 1 | 5 | | -0.042325 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.390553 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.404553 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.408345 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.404553 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.408345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.041712 Printed all double excitations greater than 0.195602 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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 0.2256921267 6.1413951731 2 0.3695754921 10.0566607090 3 0.6626356473 18.0312331911 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.881591690120075 @@ 5 2 -108.737708324771660 @@ 5 3 -108.444648169485802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9779 % Double Excitation Contribution : 4.0221 % ||T1||/||T2|| : 4.8849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.689485 | | 7 3 | 1 1 | 22 | | 0.689485 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.072274 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040189 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040189 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.072274 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.061261 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.045162 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061261 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.045162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1234 % Double Excitation Contribution : 3.8766 % ||T1||/||T2|| : 4.9796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.639209 | | 6 2 | 1 1 | 19 | | -0.514140 | | 7 3 | 1 1 | 22 | | -0.514140 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.058308 | | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.041901 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048830 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.041901 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048830 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052264 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.052264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196085 Printed all double excitations greater than 0.039378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7749 % Double Excitation Contribution : 8.2251 % ||T1||/||T2|| : 3.3404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.253472 | | 5 1 | 1 3 | 13 | | 0.728963 | | 6 2 | 1 1 | 19 | | 0.364560 | | 7 3 | 1 1 | 22 | | 0.364560 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.097298 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.099524 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.099524 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.066894 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.094470 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.066894 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.094470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057359 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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 0.0787948923 2.1441180869 2 0.1483183245 4.0359469121 3 0.4035725657 10.9817681417 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.028488924577175 @@ 5 2 -108.958965492376578 @@ 5 3 -108.703711251136397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5072 % Double Excitation Contribution (+/-): 0.1404 % / 0.3524 % ||T1||/||T2|| : 14.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697620 | | 7 3 | 1 1 | 22 | | 0.697620 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014086 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4306 % Double Excitation Contribution (+/-): 0.0751 % / 0.4943 % ||T1||/||T2|| : 13.2148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.700579 | | 7 3 | 1 1 | 22 | | 0.700579 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.020632 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.020632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8154 % Double Excitation Contribution (+/-): 0.1783 % / 1.0063 % ||T1||/||T2|| : 9.1331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.975677 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.038740 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.038740 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.023464 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.023464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021768 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.2189191594 5.9570933565 2 0.4640249357 12.6267608096 3 0.6475732511 17.6213645393 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.888364657463640 @@ 6 2 -108.643258881083952 @@ 6 3 -108.459710565747201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4439 % Double Excitation Contribution : 5.5561 % ||T1||/||T2|| : 4.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.966439 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.072098 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136804 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.078705 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194365 Printed all double excitations greater than 0.047143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9775 % Double Excitation Contribution : 4.0225 % ||T1||/||T2|| : 4.8847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.964213 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.043895 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.080635 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.046107 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.049191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6274 % Double Excitation Contribution : 51.3726 % ||T1||/||T2|| : 0.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.668499 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.534348 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.188165 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.376836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.139467 Printed all double excitations greater than 0.143349 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.1725290181 4.6947533983 2 0.4106311599 11.1738422613 3 0.6477888320 17.6272307954 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.934754798754199 @@ 6 2 -108.696652656906352 @@ 6 3 -108.459494984796166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8461 % Double Excitation Contribution (+/-): 0.1751 % / 0.9787 % ||T1||/||T2|| : 9.2555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.986811 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026195 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021986 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031880 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1315 % Double Excitation Contribution (+/-): 0.0959 % / 0.7726 % ||T1||/||T2|| : 10.6840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.975951 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.020178 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.030501 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.019251 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8470 % Double Excitation Contribution (+/-): 3.4822 % / 36.6708 % ||T1||/||T2|| : 1.2208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.757005 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.316395 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.177252 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.470581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.154722 Printed all double excitations greater than 0.126733 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.2189191594 5.9570933565 2 0.4640249357 12.6267608096 3 0.6475732511 17.6213645393 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.888364657463640 @@ 7 2 -108.643258881083952 @@ 7 3 -108.459710565747201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4439 % Double Excitation Contribution : 5.5561 % ||T1||/||T2|| : 4.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.966439 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.072098 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136804 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.078705 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194365 Printed all double excitations greater than 0.047143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9775 % Double Excitation Contribution : 4.0225 % ||T1||/||T2|| : 4.8847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.964213 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.043895 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.080635 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.046107 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.049191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6274 % Double Excitation Contribution : 51.3726 % ||T1||/||T2|| : 0.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.668499 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.534348 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.188165 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.376836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.139467 Printed all double excitations greater than 0.143349 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.1725290181 4.6947533983 2 0.4106311599 11.1738422613 3 0.6477888320 17.6272307954 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.934754798754199 @@ 7 2 -108.696652656906352 @@ 7 3 -108.459494984796166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8461 % Double Excitation Contribution (+/-): 0.1751 % / 0.9787 % ||T1||/||T2|| : 9.2555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.986811 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021986 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026195 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031880 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1315 % Double Excitation Contribution (+/-): 0.0959 % / 0.7726 % ||T1||/||T2|| : 10.6840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.975951 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.020178 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.030501 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.019251 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.024275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8470 % Double Excitation Contribution (+/-): 3.4822 % / 36.6708 % ||T1||/||T2|| : 1.2208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.757005 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.316395 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.177252 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.470581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.154722 Printed all double excitations greater than 0.126733 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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 0.2040060231 5.5512862754 2 0.2256921287 6.1413952285 3 0.9499363624 25.8490833322 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.903277793742049 @@ 8 2 -108.881591688083361 @@ 8 3 -108.157347454435381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4352 % Double Excitation Contribution : 2.5648 % ||T1||/||T2|| : 6.1635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.694405 | | 7 2 | 1 1 | 4 | | -0.694404 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.036400 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.034123 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.034122 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.036399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9777 % Double Excitation Contribution : 4.0223 % ||T1||/||T2|| : 4.8848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689484 | | 7 2 | 1 1 | 4 | | 0.689486 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.042537 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.042537 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.061257 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.045185 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.061257 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.045187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5550 % Double Excitation Contribution : 99.4450 % ||T1||/||T2|| : 0.0747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.020863 | | 7 2 | 1 1 | 4 | | 0.020877 | | 8 1 | 1 3 | 3 | | 0.066912 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.651661 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.651164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.014899 Printed all double excitations greater than 0.199444 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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 0.1483175519 4.0359258901 2 0.1861464968 5.0653038445 3 0.7323926614 19.9294181032 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.958966264923376 @@ 8 2 -108.921137320003083 @@ 8 3 -108.374891155384503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4306 % Double Excitation Contribution (+/-): 0.0751 % / 0.4943 % ||T1||/||T2|| : 13.2146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700579 | | 7 2 | 1 1 | 4 | | 0.700580 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015926 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0283 % Double Excitation Contribution (+/-): 0.0913 % / 0.8804 % ||T1||/||T2|| : 10.0954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.700025 | | 7 2 | 1 1 | 4 | | 0.700024 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.019801 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.019800 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.030415 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.022230 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.030415 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.022230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4568 % Double Excitation Contribution (+/-): 0.3852 % / 98.1580 % ||T1||/||T2|| : 0.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.044816 | | 8 1 | 1 3 | 3 | | -0.110690 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.688895 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.688896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.024140 Printed all double excitations greater than 0.198538 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.1072838168314547 Iter. 1: Coupled cluster CC3 energy : -109.1495505447796432 Iter. 2: Coupled cluster CC3 energy : -109.1379111012377479 Iter. 3: Coupled cluster CC3 energy : -109.1394138179750826 Iter. 4: Coupled cluster CC3 energy : -109.1400070882581304 Iter. 5: Coupled cluster CC3 energy : -109.1402795518712026 Iter. 6: Coupled cluster CC3 energy : -109.1404219853841795 Iter. 7: Coupled cluster CC3 energy : -109.1404796165473243 Iter. 8: Coupled cluster CC3 energy : -109.1404859588407135 Iter. 9: Coupled cluster CC3 energy : -109.1404862987112097 Iter. 10: Coupled cluster CC3 energy : -109.1404861638303032 Iter. 11: Coupled cluster CC3 energy : -109.1404863723794136 Iter. 12: Coupled cluster CC3 energy : -109.1404863703097163 CC3 energy converged to within 0.10D-07 is -109.140486370310 Final 2-norm of the CC vector function: 3.85185486D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6938446823 Total RSTAR energy: -109.1072838168 Total CC3 energy: -109.1404863703 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.475740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2724423313 7.4135329529 2 0.3490101889 9.4970503428 3 0.4092983466 11.1375745654 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.868044038979960 @@ 1 2 -108.791476181431548 @@ 1 3 -108.731188023724116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3992 % Double Excitation Contribution : 99.6008 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.040786 | | 3 3 | 1 1 | 18 | | -0.040786 | | 5 5 | 1 2 | 26 | | 0.014824 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394036 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394036 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.768091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.012637 Printed all double excitations greater than 0.199600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.284992 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.569984 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.284992 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.284993 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.569984 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.284993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1066 % Double Excitation Contribution : 99.8934 % ||T1||/||T2|| : 0.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | -0.008603 | | 2 2 | 1 1 | 16 | | 0.020856 | | 2 2 | 2 1 | 17 | | -0.007162 | | 3 3 | 1 1 | 18 | | -0.020856 | | 3 3 | 2 1 | 19 | | 0.007162 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.223591 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.223592 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.625558 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.625557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.006531 Printed all double excitations greater than 0.199893 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274183 7.460886 2 0.350556 9.539124 3 0.411593 11.200006 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274129 7.459442 2 0.350504 9.537701 3 0.411517 11.197944 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.728969505932056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4036 % Double Excitation Contribution : 99.5964 % ||T1||/||T2|| : 0.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.040968 | | 3 3 | 1 1 | 18 | | -0.040968 | | 5 5 | 1 2 | 26 | | 0.015262 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394086 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394086 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.768034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.012706 Printed all double excitations greater than 0.199596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285000 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.569985 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285000 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.284995 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.569976 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.284995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1024 % Double Excitation Contribution : 99.8976 % ||T1||/||T2|| : 0.0320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | -0.008261 | | 2 2 | 1 1 | 16 | | 0.020477 | | 2 2 | 2 1 | 17 | | -0.006968 | | 3 3 | 1 1 | 18 | | -0.020477 | | 3 3 | 2 1 | 19 | | 0.006968 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.218874 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.218874 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.629588 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.629588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.006400 Printed all double excitations greater than 0.199898 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275660 7.501097 2 0.351869 9.574855 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275627 7.500200 2 0.351839 9.574039 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.788646896631050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4079 % Double Excitation Contribution : 99.5921 % ||T1||/||T2|| : 0.0640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.041148 | | 3 3 | 1 1 | 18 | | -0.041148 | | 5 5 | 1 2 | 26 | | 0.015669 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394118 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394118 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.767994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.012773 Printed all double excitations greater than 0.199592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285001 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.569987 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285000 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.284996 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.569978 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.284996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277471 7.550367 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277428 7.549212 Converged root to diff. 0.000042 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.863057926229800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4128 % Double Excitation Contribution : 99.5872 % ||T1||/||T2|| : 0.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.041342 | | 3 3 | 1 1 | 18 | | -0.041342 | | 5 5 | 1 2 | 26 | | 0.016169 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394182 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394182 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.767927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.012849 Printed all double excitations greater than 0.199587 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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= 0.530035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2736082251 7.4452585354 2 0.4515658809 12.2877326800 3 0.4533854012 12.3372443464 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.866878145239525 @@ 1 2 -108.688920489457857 @@ 1 3 -108.687100969140715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0991 % Double Excitation Contribution (+/-): 0.0452 % / 99.8557 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.021875 | | 3 3 | 1 1 | 18 | | 0.021875 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006298 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8496 % Double Excitation Contribution (+/-): 10.8824 % / 87.2680 % ||T1||/||T2|| : 0.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.091016 | | 2 2 | 2 1 | 17 | | -0.030507 | | 3 3 | 1 1 | 18 | | -0.091016 | | 3 3 | 2 1 | 19 | | 0.030507 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.215753 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.215753 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.027200 Printed all double excitations greater than 0.198142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6648 % Double Excitation Contribution (+/-): 80.4738 % / 16.8613 % ||T1||/||T2|| : 0.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.049085 | | 3 3 | 1 1 | 18 | | 0.049085 | | 5 5 | 1 2 | 26 | | 0.142534 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.221569 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.270828 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.221569 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.270828 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.831833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.032649 Printed all double excitations greater than 0.197317 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= 0.453385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275625 7.500125 2 0.454199 12.359378 3 0.456221 12.414404 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= 0.456221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275551 7.498138 2 0.454104 12.356802 3 0.456119 12.411632 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= 0.456119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275554 7.498209 2 0.454107 12.356889 3 0.456123 12.411727 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.684363800061007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0993 % Double Excitation Contribution (+/-): 0.0451 % / 99.8556 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.021887 | | 3 3 | 1 1 | 18 | | 0.021887 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006301 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9168 % Double Excitation Contribution (+/-): 10.8556 % / 87.2276 % ||T1||/||T2|| : 0.1398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.092775 | | 2 2 | 2 1 | 17 | | -0.030704 | | 3 3 | 1 1 | 18 | | -0.092775 | | 3 3 | 2 1 | 19 | | 0.030704 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.215356 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.215356 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.027690 Printed all double excitations greater than 0.198074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7253 % Double Excitation Contribution (+/-): 80.4440 % / 16.8307 % ||T1||/||T2|| : 0.1674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.050762 | | 3 3 | 1 1 | 18 | | 0.050762 | | 5 5 | 1 2 | 26 | | 0.143389 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.221393 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.270619 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.221393 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.270619 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.831783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.033017 Printed all double excitations greater than 0.197256 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= 0.454107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275606 7.499619 2 0.454170 12.358598 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.686316252214368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0993 % Double Excitation Contribution (+/-): 0.0451 % / 99.8556 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.021888 | | 3 3 | 1 1 | 18 | | 0.021888 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006301 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9168 % Double Excitation Contribution (+/-): 10.8556 % / 87.2276 % ||T1||/||T2|| : 0.1398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.092775 | | 2 2 | 2 1 | 17 | | -0.030704 | | 3 3 | 1 1 | 18 | | -0.092775 | | 3 3 | 2 1 | 19 | | 0.030704 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.215356 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.215356 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.027689 Printed all double excitations greater than 0.198074 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279925 7.617137 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279826 7.614439 Converged root to diff. 0.000099 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.860660862482206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0996 % Double Excitation Contribution (+/-): 0.0450 % / 99.8554 % ||T1||/||T2|| : 0.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.021923 | | 3 3 | 1 1 | 18 | | 0.021923 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006312 Printed all double excitations greater than 0.199900 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 0.544065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3318279887 9.0294988916 2 0.4001553831 10.8887818742 3 0.4455404208 12.1237715722 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.808658381630210 @@ 2 2 -108.740330987174985 @@ 2 3 -108.694945949481252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1890 % Double Excitation Contribution : 84.8110 % ||T1||/||T2|| : 0.4232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.382442 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.679984 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212045 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.546469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.077946 Printed all double excitations greater than 0.184186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.010139 | | 4 3 | 1 1 | 12 | | 0.010139 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493870 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493872 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493870 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.002868 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6103 % Double Excitation Contribution : 95.3897 % ||T1||/||T2|| : 0.2198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.210234 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.375209 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.821462 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.291398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.042943 Printed all double excitations greater than 0.195335 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= 0.445540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335515 9.129819 2 0.403933 10.991576 3 0.449248 12.224666 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= 0.449248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335384 9.126264 2 0.403796 10.987856 3 0.449115 12.221049 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= 0.449115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335389 9.126400 2 0.403801 10.987990 3 0.449120 12.221175 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.691366423767207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7843 % Double Excitation Contribution : 84.2157 % ||T1||/||T2|| : 0.4329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.390014 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.678153 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211197 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.543819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.079459 Printed all double excitations greater than 0.183538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0207 % Double Excitation Contribution : 99.9793 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.010173 | | 4 3 | 1 1 | 12 | | 0.010173 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493778 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493778 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493778 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.002877 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0709 % Double Excitation Contribution : 94.9291 % ||T1||/||T2|| : 0.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.220806 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.368062 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.819664 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.296793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.045037 Printed all double excitations greater than 0.194863 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336976 9.169593 2 0.405442 11.032643 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336920 9.168068 2 0.405384 11.031050 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.735102728873642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0391 % Double Excitation Contribution : 83.9609 % ||T1||/||T2|| : 0.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.393209 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.677376 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.210843 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.542668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.080098 Printed all double excitations greater than 0.183260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0208 % Double Excitation Contribution : 99.9792 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.010191 | | 4 3 | 1 1 | 12 | | 0.010191 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493738 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493738 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493738 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.002882 Printed all double excitations greater than 0.199979 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339205 9.230230 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339131 9.228229 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.801355169105165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4202 % Double Excitation Contribution : 83.5798 % ||T1||/||T2|| : 0.4432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.397941 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.676235 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.210330 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.540897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.081044 Printed all double excitations greater than 0.182844 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 0.460735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3139948564 8.5442346778 2 0.3384876654 9.2107179123 3 0.3704732156 10.0810890100 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.826491513896741 @@ 2 2 -108.801998704953547 @@ 2 3 -108.770013154681507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1824 % Double Excitation Contribution (+/-): 9.4970 % / 86.3206 % ||T1||/||T2|| : 0.2089 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 | | 0.084163 | | 6 5 | 1 2 | 16 | | -0.182068 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.601248 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.300329 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.674966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040902 Printed all double excitations greater than 0.195773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.3474 % Double Excitation Contribution (+/-): 15.4027 % / 31.2499 % ||T1||/||T2|| : 1.0693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.724947 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.212345 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.386793 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.448556 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.220698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.146079 Printed all double excitations greater than 0.136605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1283 % Double Excitation Contribution (+/-): 0.1084 % / 99.7633 % ||T1||/||T2|| : 0.0358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.025329 | | 4 3 | 1 1 | 12 | | 0.025329 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494060 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494056 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.494061 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.494056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.007164 Printed all double excitations greater than 0.199872 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= 0.370473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317427 8.637637 2 0.341675 9.297437 3 0.373917 10.174788 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= 0.373917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317302 8.634222 2 0.341558 9.294259 3 0.373790 10.171352 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= 0.373790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317307 8.634350 2 0.341560 9.294317 3 0.373795 10.171479 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.766691400718813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1336 % Double Excitation Contribution (+/-): 9.4348 % / 86.4315 % ||T1||/||T2|| : 0.2077 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 | | 0.084677 | | 6 5 | 1 2 | 16 | | -0.180457 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.601030 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.299358 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.675980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040663 Printed all double excitations greater than 0.195823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.6573 % Double Excitation Contribution (+/-): 14.5112 % / 29.8315 % ||T1||/||T2|| : 1.1203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.740474 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.215535 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.375316 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.437772 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.207281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.149208 Printed all double excitations greater than 0.133181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1295 % Double Excitation Contribution (+/-): 0.1082 % / 99.7622 % ||T1||/||T2|| : 0.0360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.025450 | | 4 3 | 1 1 | 12 | | 0.025450 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494038 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494037 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.494039 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.494038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.007198 Printed all double excitations greater than 0.199870 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318475 8.666146 2 0.342624 9.323275 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318436 8.665096 2 0.342607 9.322812 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.797879338465165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1205 % Double Excitation Contribution (+/-): 9.4082 % / 86.4713 % ||T1||/||T2|| : 0.2073 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 | | 0.084872 | | 6 5 | 1 2 | 16 | | -0.179989 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.600926 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.298936 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.676356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040598 Printed all double excitations greater than 0.195836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4754 % Double Excitation Contribution (+/-): 14.1938 % / 29.3308 % ||T1||/||T2|| : 1.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.745897 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.216346 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.371147 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.433880 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.202678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.150300 Printed all double excitations greater than 0.131946 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319293 8.688411 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319263 8.687580 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.821223655731373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1078 % Double Excitation Contribution (+/-): 9.4111 % / 86.4810 % ||T1||/||T2|| : 0.2070 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 | | 0.085002 | | 6 5 | 1 2 | 16 | | -0.179568 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.600927 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.298994 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.676423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040536 Printed all double excitations greater than 0.195849 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 0.544065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3318277884 9.0294934410 2 0.4001553909 10.8887820852 3 0.4455405246 12.1237743967 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.808658581936527 @@ 3 2 -108.740330979419383 @@ 3 3 -108.694945845684103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1889 % Double Excitation Contribution : 84.8111 % ||T1||/||T2|| : 0.4232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.382440 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212044 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.679985 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.546470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.077946 Printed all double excitations greater than 0.184186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.010139 | | 4 2 | 1 1 | 7 | | -0.010139 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493870 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493873 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493870 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.002868 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6098 % Double Excitation Contribution : 95.3902 % ||T1||/||T2|| : 0.2198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.210222 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.375205 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.291398 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.821466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.042941 Printed all double excitations greater than 0.195336 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= 0.445541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335515 9.129818 2 0.403933 10.991576 3 0.449248 12.224666 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= 0.449248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335384 9.126264 2 0.403796 10.987856 3 0.449115 12.221048 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= 0.449115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335389 9.126400 2 0.403801 10.987990 3 0.449120 12.221175 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.691366427417961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7843 % Double Excitation Contribution : 84.2157 % ||T1||/||T2|| : 0.4329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.390014 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211197 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.678153 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.543819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.079459 Printed all double excitations greater than 0.183538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0207 % Double Excitation Contribution : 99.9793 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.010173 | | 4 2 | 1 1 | 7 | | -0.010173 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493778 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493778 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493778 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.002877 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0709 % Double Excitation Contribution : 94.9291 % ||T1||/||T2|| : 0.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.220807 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.368062 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.296793 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.819664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.045037 Printed all double excitations greater than 0.194863 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336976 9.169593 2 0.405442 11.032636 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336920 9.168069 2 0.405383 11.031043 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.735102976558480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0391 % Double Excitation Contribution : 83.9609 % ||T1||/||T2|| : 0.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.393209 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.210843 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.677376 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.542668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.080098 Printed all double excitations greater than 0.183260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0208 % Double Excitation Contribution : 99.9792 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.010192 | | 4 2 | 1 1 | 7 | | -0.010192 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493737 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493737 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493737 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.002883 Printed all double excitations greater than 0.199979 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339205 9.230230 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339131 9.228229 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.801355169106088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4202 % Double Excitation Contribution : 83.5798 % ||T1||/||T2|| : 0.4432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.397941 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.210330 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.676235 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.540897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.081044 Printed all double excitations greater than 0.182844 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 0.446637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3145482370 8.5592929284 2 0.3390093131 9.2249126685 3 0.3710291817 10.0962176150 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.825938133354398 @@ 3 2 -108.801477057248746 @@ 3 3 -108.769457188658748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1738 % Double Excitation Contribution (+/-): 9.4868 % / 86.3394 % ||T1||/||T2|| : 0.2087 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 | | -0.084240 | | 7 5 | 1 2 | 16 | | 0.181791 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.601211 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.300171 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.675144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040860 Printed all double excitations greater than 0.195782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.7323 % Double Excitation Contribution (+/-): 15.2550 % / 31.0127 % ||T1||/||T2|| : 1.0777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.727558 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.446783 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.212880 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.384916 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.218488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.146605 Printed all double excitations greater than 0.136041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1285 % Double Excitation Contribution (+/-): 0.1084 % / 99.7631 % ||T1||/||T2|| : 0.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.025349 | | 4 2 | 1 1 | 7 | | -0.025349 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494055 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494055 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494055 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.007170 Printed all double excitations greater than 0.199871 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= 0.371029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317407 8.637088 2 0.341656 9.296923 3 0.373897 10.174244 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= 0.373897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317303 8.634242 2 0.341559 9.294293 3 0.373791 10.171364 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= 0.373791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317307 8.634350 2 0.341561 9.294341 3 0.373795 10.171470 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.766691702167776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1333 % Double Excitation Contribution (+/-): 9.4355 % / 86.4311 % ||T1||/||T2|| : 0.2076 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 | | -0.084677 | | 7 5 | 1 2 | 16 | | 0.180449 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.601031 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.299370 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.675976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040661 Printed all double excitations greater than 0.195823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.6576 % Double Excitation Contribution (+/-): 14.5105 % / 29.8319 % ||T1||/||T2|| : 1.1203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.740476 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.437778 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.215524 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.375307 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.207293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.149208 Printed all double excitations greater than 0.133180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1295 % Double Excitation Contribution (+/-): 0.1082 % / 99.7623 % ||T1||/||T2|| : 0.0360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.025445 | | 4 2 | 1 1 | 7 | | -0.025445 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494039 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494039 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494039 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.007197 Printed all double excitations greater than 0.199870 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318475 8.666145 2 0.342624 9.323279 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318436 8.665095 2 0.342607 9.322816 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.797879170999778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1206 % Double Excitation Contribution (+/-): 9.4082 % / 86.4712 % ||T1||/||T2|| : 0.2073 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 | | -0.084873 | | 7 5 | 1 2 | 16 | | 0.179992 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.600923 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.298936 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.676358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040599 Printed all double excitations greater than 0.195836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4750 % Double Excitation Contribution (+/-): 14.1941 % / 29.3309 % ||T1||/||T2|| : 1.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.745895 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.433882 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.216343 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.371150 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.202679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.150300 Printed all double excitations greater than 0.131947 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319293 8.688411 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319263 8.687580 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.821223682747359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1079 % Double Excitation Contribution (+/-): 9.4111 % / 86.4810 % ||T1||/||T2|| : 0.2070 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 | | -0.085002 | | 7 5 | 1 2 | 16 | | 0.179570 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.600926 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.298993 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.676424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040536 Printed all double excitations greater than 0.195849 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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= 0.483990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3488136025 9.4917009556 2 0.4090036570 11.1295556548 3 0.4266045802 11.6085011385 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.791672767796896 @@ 4 2 -108.731482713276222 @@ 4 3 -108.713881790075376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495087 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495087 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495087 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0548 % Double Excitation Contribution : 99.9452 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.014945 | | 2 3 | 2 1 | 7 | | -0.005135 | | 3 2 | 1 1 | 4 | | 0.014945 | | 3 2 | 2 1 | 5 | | -0.005135 | | 4 1 | 1 3 | 3 | | 0.006182 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.257931 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.286583 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.607033 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.286583 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.607033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.004681 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9067 % Double Excitation Contribution : 99.0933 % ||T1||/||T2|| : 0.0957 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 | | 0.064003 | | 2 3 | 2 1 | 7 | | -0.020140 | | 3 2 | 1 1 | 4 | | 0.064003 | | 3 2 | 2 1 | 5 | | -0.020140 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.334936 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.612821 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.612820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.019044 Printed all double excitations greater than 0.199091 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= 0.426605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350159 9.528312 2 0.411009 11.184113 3 0.428128 11.649957 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= 0.428128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350124 9.527354 2 0.410957 11.182710 3 0.428089 11.648881 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.712397847758723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495087 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495087 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495087 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1827 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 | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.014728 | | 2 3 | 2 1 | 7 | | -0.005020 | | 3 2 | 1 1 | 4 | | 0.014728 | | 3 2 | 2 1 | 5 | | -0.005020 | | 4 1 | 1 3 | 3 | | 0.005970 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.248574 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.291827 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.606608 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.291828 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.606608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004604 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9321 % Double Excitation Contribution : 99.0679 % ||T1||/||T2|| : 0.0970 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 | | 0.064932 | | 2 3 | 2 1 | 7 | | -0.020334 | | 3 2 | 1 1 | 4 | | 0.064932 | | 3 2 | 2 1 | 5 | | -0.020334 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.332102 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.610935 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.610934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.019309 Printed all double excitations greater than 0.199066 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350517 9.538058 2 0.411536 11.198457 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350504 9.537698 2 0.411516 11.197933 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.728969885761913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495088 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495088 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495088 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0526 % Double Excitation Contribution : 99.9474 % ||T1||/||T2|| : 0.0229 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 | | 0.014673 | | 2 3 | 2 1 | 7 | | -0.004991 | | 3 2 | 1 1 | 4 | | 0.014673 | | 3 2 | 2 1 | 5 | | -0.004991 | | 4 1 | 1 3 | 3 | | 0.005914 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.246083 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.293237 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.606470 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.293237 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.606470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004585 Printed all double excitations greater than 0.199947 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351868 9.574821 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351838 9.574004 Converged root to diff. 0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.788648192629537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495088 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495088 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495088 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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= 0.501559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2743697453 7.4659805545 2 0.3262148166 8.8767567085 3 0.4301539488 11.7050843712 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.866116625024802 @@ 4 2 -108.814271553744476 @@ 4 3 -108.710332421473709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0992 % Double Excitation Contribution (+/-): 0.0452 % / 99.8556 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.021884 | | 3 2 | 1 1 | 4 | | 0.021884 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490363 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494526 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490363 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006300 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2735 % Double Excitation Contribution (+/-): 0.1464 % / 99.5801 % ||T1||/||T2|| : 0.0524 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 | | 0.036321 | | 3 2 | 1 1 | 4 | | -0.036321 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.470876 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.505592 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.470876 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.505592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.010459 Printed all double excitations greater than 0.199726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9706 % Double Excitation Contribution (+/-): 3.6397 % / 95.3897 % ||T1||/||T2|| : 0.0990 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 | | -0.065497 | | 2 3 | 2 1 | 7 | | 0.023733 | | 3 2 | 1 1 | 4 | | 0.065497 | | 3 2 | 2 1 | 5 | | -0.023733 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.762162 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.327554 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.219379 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.327554 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.219379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.019704 Printed all double excitations greater than 0.199027 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= 0.430154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276215 7.516194 2 0.328496 8.938831 3 0.432974 11.781831 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= 0.432974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276144 7.514249 2 0.328409 8.936455 3 0.432867 11.778900 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= 0.432867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276146 7.514323 2 0.328412 8.936546 3 0.432871 11.779009 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.707615725860421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0992 % Double Excitation Contribution (+/-): 0.0451 % / 99.8557 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.021878 | | 3 2 | 1 1 | 4 | | 0.021878 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490427 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494468 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490427 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006299 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2757 % Double Excitation Contribution (+/-): 0.1439 % / 99.5804 % ||T1||/||T2|| : 0.0526 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 | | 0.036466 | | 3 2 | 1 1 | 4 | | -0.036466 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.472075 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.504879 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.472075 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.504879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.010502 Printed all double excitations greater than 0.199724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0394 % Double Excitation Contribution (+/-): 3.7900 % / 95.1705 % ||T1||/||T2|| : 0.1025 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 | | -0.067857 | | 2 3 | 2 1 | 7 | | 0.024342 | | 3 2 | 1 1 | 4 | | 0.067857 | | 3 2 | 2 1 | 5 | | -0.024342 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.751932 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.331183 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.228128 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.331183 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.228128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.020390 Printed all double excitations greater than 0.198958 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= 0.328412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278698 7.583761 2 0.331525 9.021242 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= 0.331525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278624 7.581752 2 0.331436 9.018831 Converged root to diff. 0.000089 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.809050418684095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0994 % Double Excitation Contribution (+/-): 0.0451 % / 99.8555 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.021900 | | 3 2 | 1 1 | 4 | | 0.021900 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490615 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494285 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490615 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006305 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2793 % Double Excitation Contribution (+/-): 0.1406 % / 99.5802 % ||T1||/||T2|| : 0.0529 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 | | 0.036692 | | 3 2 | 1 1 | 4 | | -0.036692 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.473706 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.503861 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.473706 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.503861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.010570 Printed all double excitations greater than 0.199721 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279856 7.615260 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279827 7.614490 Converged root to diff. 0.000028 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.860658996414870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0994 % Double Excitation Contribution (+/-): 0.0451 % / 99.8555 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.021902 | | 3 2 | 1 1 | 4 | | 0.021902 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490644 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494258 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490644 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006306 Printed all double excitations greater than 0.199901 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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= 0.662636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1891383510 5.1467163381 2 0.2686895605 7.3114148650 3 0.5750185443 15.6470505356 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.951348019300667 @@ 5 2 -108.871796809770174 @@ 5 3 -108.565467826053904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4545 % Double Excitation Contribution : 3.5455 % ||T1||/||T2|| : 5.2158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.692719 | | 7 3 | 1 1 | 22 | | 0.692719 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.039162 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040395 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040395 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.039162 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.070184 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.053273 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.070184 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.053273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9516 % Double Excitation Contribution : 3.0484 % ||T1||/||T2|| : 5.6395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.393286 | | 6 2 | 1 1 | 19 | | -0.628830 | | 7 3 | 1 1 | 22 | | -0.628830 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.038366 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.042929 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.042929 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063177 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196928 Printed all double excitations greater than 0.034919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0902 % Double Excitation Contribution : 8.9098 % ||T1||/||T2|| : 3.1974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.863355 | | 6 2 | 1 1 | 19 | | 0.233490 | | 7 3 | 1 1 | 22 | | 0.233490 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.115586 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101030 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101030 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.061781 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.095746 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061781 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.095746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.190882 Printed all double excitations greater than 0.059699 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192990 5.251534 2 0.280301 7.627375 3 0.579959 15.781475 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192790 5.246094 2 0.279709 7.611270 3 0.579694 15.774271 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192801 5.246379 2 0.279739 7.612072 3 0.579707 15.774628 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.560779445992395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4326 % Double Excitation Contribution : 3.5674 % ||T1||/||T2|| : 5.1992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.692583 | | 7 3 | 1 1 | 22 | | 0.692583 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.041004 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040417 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040417 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.041004 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.069890 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.052937 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.069890 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.052937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8880 % Double Excitation Contribution : 3.1120 % ||T1||/||T2|| : 5.5798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.414077 | | 6 2 | 1 1 | 19 | | -0.621864 | | 7 3 | 1 1 | 22 | | -0.621864 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.040304 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.043681 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.043681 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062989 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0784 % Double Excitation Contribution : 8.9216 % ||T1||/||T2|| : 3.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.856154 | | 6 2 | 1 1 | 19 | | 0.243687 | | 7 3 | 1 1 | 22 | | 0.243687 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.115029 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101276 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101276 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.062582 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.096339 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.062582 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.096339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190870 Printed all double excitations greater than 0.059738 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= 0.279739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202786 5.518075 2 0.306314 8.335231 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= 0.306314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202055 5.498190 2 0.304538 8.286904 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= 0.304538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202102 5.499488 2 0.304660 8.290216 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= 0.304660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202099 5.499399 2 0.304652 8.290014 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.835833957703784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3798 % Double Excitation Contribution : 3.6202 % ||T1||/||T2|| : 5.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.692242 | | 7 3 | 1 1 | 22 | | 0.692242 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.045488 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040432 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040432 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.045488 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.069034 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.051975 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.069034 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.051975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7196 % Double Excitation Contribution : 3.2804 % ||T1||/||T2|| : 5.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.464911 | | 6 2 | 1 1 | 19 | | -0.602986 | | 7 3 | 1 1 | 22 | | -0.602986 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.044971 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.045492 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.045492 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062109 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196692 Printed all double excitations greater than 0.036224 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204788 5.572564 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204724 5.570827 Converged root to diff. 0.000064 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.935762255521169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3656 % Double Excitation Contribution : 3.6344 % ||T1||/||T2|| : 5.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.692144 | | 7 3 | 1 1 | 22 | | 0.692144 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.046759 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040419 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040419 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.046759 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.068745 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.051660 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.068745 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.051660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196332 Printed all double excitations greater than 0.038128 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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= 0.403573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0802005377 2.1823676443 2 0.1357234262 3.6932222961 3 0.3959481876 10.7742982603 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.060285832641284 @@ 5 2 -109.004762944127890 @@ 5 3 -108.744538182698690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4765 % Double Excitation Contribution (+/-): 0.1283 % / 0.3952 % ||T1||/||T2|| : 13.7854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698914 | | 7 3 | 1 1 | 22 | | 0.698914 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016342 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4642 % Double Excitation Contribution (+/-): 0.0819 % / 0.4539 % ||T1||/||T2|| : 13.6245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.701825 | | 7 3 | 1 1 | 22 | | 0.701825 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015003 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015003 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016385 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6030 % Double Excitation Contribution (+/-): 0.1851 % / 1.2119 % ||T1||/||T2|| : 8.4014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.976058 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042006 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042006 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.030854 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.030854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023639 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= 0.395948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080260 2.183991 2 0.135886 3.697659 3 0.396005 10.775835 Converged root to diff. -0.000056 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.744481721954187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4767 % Double Excitation Contribution (+/-): 0.1282 % / 0.3951 % ||T1||/||T2|| : 13.7874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698910 | | 7 3 | 1 1 | 22 | | 0.698910 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016346 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4642 % Double Excitation Contribution (+/-): 0.0819 % / 0.4539 % ||T1||/||T2|| : 13.6245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.701825 | | 7 3 | 1 1 | 22 | | 0.701825 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015003 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015003 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016385 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6030 % Double Excitation Contribution (+/-): 0.1851 % / 1.2119 % ||T1||/||T2|| : 8.4014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.976057 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042007 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042007 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.030855 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.030855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023639 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= 0.135886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081903 2.228700 2 0.140685 3.828234 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= 0.140685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081879 2.228038 2 0.140611 3.826227 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.999875105100855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4799 % Double Excitation Contribution (+/-): 0.1277 % / 0.3924 % ||T1||/||T2|| : 13.8304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698763 | | 7 3 | 1 1 | 22 | | 0.698763 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016153 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4614 % Double Excitation Contribution (+/-): 0.0807 % / 0.4580 % ||T1||/||T2|| : 13.5888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.701711 | | 7 3 | 1 1 | 22 | | 0.701711 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014944 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014944 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016275 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014678 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.082199 2.236738 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.082199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.082197 2.236696 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.058289304027312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4806 % Double Excitation Contribution (+/-): 0.1275 % / 0.3920 % ||T1||/||T2|| : 13.8389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698741 | | 7 3 | 1 1 | 22 | | 0.698741 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016129 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014414 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 0.647573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2019196583 5.4945134003 2 0.4387271028 11.9383717572 3 0.5798746281 15.7791912998 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.938566712055945 @@ 6 2 -108.701759267523443 @@ 6 3 -108.560611742175695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0399 % Double Excitation Contribution : 5.9601 % ||T1||/||T2|| : 3.9722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.965754 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082151 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.140701 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081016 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0673 % Double Excitation Contribution : 4.9327 % ||T1||/||T2|| : 4.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.961408 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049687 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.116381 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050680 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6663 % Double Excitation Contribution : 66.3337 % ||T1||/||T2|| : 0.7124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | -0.146351 | | 6 1 | 1 2 | 4 | | 0.541559 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.612010 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.230384 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.434993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.116045 Printed all double excitations greater than 0.162891 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= 0.579875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203421 5.535372 2 0.440575 11.988663 3 0.583044 15.865434 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= 0.583044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203356 5.533588 2 0.440495 11.986492 3 0.582903 15.861603 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= 0.582903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203359 5.533666 2 0.440499 11.986589 3 0.582910 15.861792 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.557576215101165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0227 % Double Excitation Contribution : 5.9773 % ||T1||/||T2|| : 3.9661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.965636 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081886 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.141242 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081391 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.193931 Printed all double excitations greater than 0.048897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1155 % Double Excitation Contribution : 4.8845 % ||T1||/||T2|| : 4.4128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.961579 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049509 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.114843 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050191 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195054 Printed all double excitations greater than 0.044202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1519 % Double Excitation Contribution : 65.8481 % ||T1||/||T2|| : 0.7202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | -0.144348 | | 6 1 | 1 2 | 4 | | 0.546037 | | 6 1 | 1 3 | 7 | | -0.118297 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.609200 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.227927 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.434458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.116879 Printed all double excitations greater than 0.162294 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= 0.440499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206067 5.607376 2 0.443872 12.078378 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= 0.443872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206011 5.605856 2 0.443799 12.076392 Converged root to diff. 0.000073 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.696687109749263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0003 % Double Excitation Contribution : 5.9997 % ||T1||/||T2|| : 3.9582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.965467 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081358 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.142085 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081930 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193908 Printed all double excitations greater than 0.048988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2031 % Double Excitation Contribution : 4.7969 % ||T1||/||T2|| : 4.4550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.961897 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049186 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.112043 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.049288 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043804 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209569 5.702657 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209522 5.701388 Converged root to diff. 0.000047 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.930964199888408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9929 % Double Excitation Contribution : 6.0071 % ||T1||/||T2|| : 3.9556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.965351 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080589 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.142778 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.082341 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193900 Printed all double excitations greater than 0.049019 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 0.647789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1580568113 4.3009446183 2 0.3913082171 10.6480382409 3 0.5604422949 15.2504106144 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.982429559044689 @@ 6 2 -108.749178153178704 @@ 6 3 -108.580044075396273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7811 % Double Excitation Contribution (+/-): 0.2064 % / 1.0124 % ||T1||/||T2|| : 9.0023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988319 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024006 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026845 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.026028 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049796 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9959 % Double Excitation Contribution (+/-): 0.0929 % / 0.9112 % ||T1||/||T2|| : 9.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.978868 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023801 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.041110 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.023702 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.021443 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.029286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5090 % Double Excitation Contribution (+/-): 12.9944 % / 72.4965 % ||T1||/||T2|| : 0.4120 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 | 19 | | -0.097175 | | 6 1 | 1 2 | 4 | | 0.357187 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.573146 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.344475 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.589240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.076181 Printed all double excitations greater than 0.184923 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= 0.560442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159890 4.350835 2 0.393305 10.702380 3 0.565021 15.375013 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= 0.565021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159805 4.348510 2 0.393212 10.699834 3 0.564793 15.368813 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= 0.564793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159809 4.348627 2 0.393216 10.699960 3 0.564805 15.369115 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.575681779183157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7791 % Double Excitation Contribution (+/-): 0.2053 % / 1.0156 % ||T1||/||T2|| : 8.9947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988239 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024142 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026653 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.026594 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049971 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0053 % Double Excitation Contribution (+/-): 0.0930 % / 0.9017 % ||T1||/||T2|| : 9.9765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.978774 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023646 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.040509 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.023456 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.021282 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.029099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5582 % Double Excitation Contribution (+/-): 12.6045 % / 71.8373 % ||T1||/||T2|| : 0.4292 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 | 19 | | -0.097336 | | 6 1 | 1 2 | 4 | | 0.372089 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.566229 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.339295 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.591460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.078888 Printed all double excitations greater than 0.183784 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= 0.393216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162779 4.429432 2 0.396525 10.790003 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= 0.396525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162731 4.428126 2 0.396471 10.788538 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.744014883226995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7775 % Double Excitation Contribution (+/-): 0.2030 % / 1.0195 % ||T1||/||T2|| : 8.9889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988113 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024333 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026310 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.027450 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050195 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0216 % Double Excitation Contribution (+/-): 0.0930 % / 0.8854 % ||T1||/||T2|| : 10.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.978613 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023386 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.039465 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.023042 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.021021 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019783 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165849 4.512981 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165815 4.512063 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.974671085119908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7796 % Double Excitation Contribution (+/-): 0.1999 % / 1.0205 % ||T1||/||T2|| : 8.9967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.987995 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024481 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025937 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028241 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050304 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022094 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 0.647573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2019196583 5.4945134003 2 0.4387271028 11.9383717572 3 0.5798746281 15.7791912998 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.938566712055959 @@ 7 2 -108.701759267523428 @@ 7 3 -108.560611742175695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0399 % Double Excitation Contribution : 5.9601 % ||T1||/||T2|| : 3.9722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.965754 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082151 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.140701 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081016 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0673 % Double Excitation Contribution : 4.9327 % ||T1||/||T2|| : 4.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.961408 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049687 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.116381 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050680 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.056141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6663 % Double Excitation Contribution : 66.3337 % ||T1||/||T2|| : 0.7124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | -0.146351 | | 7 1 | 1 2 | 4 | | 0.541559 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.612010 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.230384 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.434993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.116045 Printed all double excitations greater than 0.162891 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= 0.579875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203421 5.535372 2 0.440575 11.988663 3 0.583044 15.865434 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= 0.583044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203356 5.533588 2 0.440495 11.986492 3 0.582903 15.861603 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= 0.582903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203359 5.533666 2 0.440499 11.986589 3 0.582910 15.861792 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.557576215101165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0227 % Double Excitation Contribution : 5.9773 % ||T1||/||T2|| : 3.9661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.965636 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081886 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.141242 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081391 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.193931 Printed all double excitations greater than 0.048897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1155 % Double Excitation Contribution : 4.8845 % ||T1||/||T2|| : 4.4128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.961579 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049509 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.114843 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050191 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.056104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195054 Printed all double excitations greater than 0.044202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1519 % Double Excitation Contribution : 65.8481 % ||T1||/||T2|| : 0.7202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | -0.144348 | | 7 1 | 1 2 | 4 | | 0.546037 | | 7 1 | 1 3 | 7 | | -0.118297 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.609200 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.227927 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.434458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.116879 Printed all double excitations greater than 0.162294 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= 0.440499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206067 5.607376 2 0.443872 12.078378 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= 0.443872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206011 5.605856 2 0.443799 12.076392 Converged root to diff. 0.000073 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.696687109749263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0003 % Double Excitation Contribution : 5.9997 % ||T1||/||T2|| : 3.9582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.965467 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081358 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.142085 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081930 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193908 Printed all double excitations greater than 0.048988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2031 % Double Excitation Contribution : 4.7969 % ||T1||/||T2|| : 4.4550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.961897 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049186 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.112043 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.049288 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.055900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043804 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209569 5.702657 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209522 5.701388 Converged root to diff. 0.000047 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.930964199888408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9929 % Double Excitation Contribution : 6.0071 % ||T1||/||T2|| : 3.9556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.965351 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080589 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.142778 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.082341 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193900 Printed all double excitations greater than 0.049019 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 0.647789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1580568113 4.3009446183 2 0.3913082171 10.6480382409 3 0.5604422949 15.2504106144 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.982429559044689 @@ 7 2 -108.749178153178704 @@ 7 3 -108.580044075396273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7811 % Double Excitation Contribution (+/-): 0.2064 % / 1.0124 % ||T1||/||T2|| : 9.0023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988319 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026845 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024006 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.026028 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049796 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9959 % Double Excitation Contribution (+/-): 0.0929 % / 0.9112 % ||T1||/||T2|| : 9.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.978868 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023801 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.041110 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.023702 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.021443 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.029286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5090 % Double Excitation Contribution (+/-): 12.9944 % / 72.4965 % ||T1||/||T2|| : 0.4120 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 | 19 | | -0.097175 | | 7 1 | 1 2 | 4 | | 0.357187 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.573146 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.344475 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.589240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.076181 Printed all double excitations greater than 0.184923 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= 0.560442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159890 4.350835 2 0.393305 10.702380 3 0.565021 15.375013 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= 0.565021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159805 4.348510 2 0.393212 10.699834 3 0.564793 15.368813 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= 0.564793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159809 4.348627 2 0.393216 10.699960 3 0.564805 15.369115 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.575681779183157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7791 % Double Excitation Contribution (+/-): 0.2053 % / 1.0156 % ||T1||/||T2|| : 8.9947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988239 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026653 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024142 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.026594 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049971 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0053 % Double Excitation Contribution (+/-): 0.0930 % / 0.9017 % ||T1||/||T2|| : 9.9765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.978774 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023646 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.040509 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.023456 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.021282 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.029099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5582 % Double Excitation Contribution (+/-): 12.6045 % / 71.8373 % ||T1||/||T2|| : 0.4292 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 | 19 | | -0.097336 | | 7 1 | 1 2 | 4 | | 0.372089 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.566229 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.339295 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.591460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.078888 Printed all double excitations greater than 0.183784 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= 0.393216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162779 4.429432 2 0.396525 10.790003 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= 0.396525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162731 4.428126 2 0.396471 10.788538 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.744014883226995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7775 % Double Excitation Contribution (+/-): 0.2030 % / 1.0195 % ||T1||/||T2|| : 8.9889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988113 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026310 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024333 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.027450 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050195 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0216 % Double Excitation Contribution (+/-): 0.0930 % / 0.8854 % ||T1||/||T2|| : 10.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.978613 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023386 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.039465 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.023042 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.021021 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.028650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019783 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165849 4.512981 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165815 4.512063 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.974671085119908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7796 % Double Excitation Contribution (+/-): 0.1999 % / 1.0205 % ||T1||/||T2|| : 8.9967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.987995 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025937 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024481 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028241 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050304 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022094 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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= 0.949936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1493736413 4.0646635432 2 0.1707343496 4.6459179852 3 0.7779521685 21.1691553539 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.991112729047998 @@ 8 2 -108.969752020695026 @@ 8 3 -108.362534201814555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1888 % Double Excitation Contribution : 1.8112 % ||T1||/||T2|| : 7.3628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.698798 | | 7 2 | 1 1 | 4 | | -0.698799 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006320 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006320 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010341 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010341 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.009946 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007219 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.009946 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007219 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014326 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014326 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012207 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005507 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.018416 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.006326 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018687 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.010138 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014474 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016497 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015970 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012207 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005507 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018687 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.010138 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.018416 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.006325 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014474 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015970 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016497 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009802 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009802 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022374 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005424 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022374 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007610 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005797 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006446 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.005572 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009235 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007012 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013661 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009235 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005880 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005897 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011275 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006679 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007555 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011275 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024389 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008761 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007555 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024389 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006679 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007857 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006757 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005424 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022374 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022374 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007610 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005797 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006446 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.005572 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007012 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013661 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009235 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009235 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005880 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006679 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005897 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011275 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007555 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011275 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008761 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024389 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006679 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007555 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024389 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007857 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006757 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012207 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014474 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007884 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012321 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005507 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.016302 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008559 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019714 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008280 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007051 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007175 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.008011 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020241 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008082 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006534 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006926 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005507 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012207 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.008011 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.016301 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008559 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020241 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008280 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007051 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007175 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006926 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006534 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014474 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019714 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007884 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012321 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.005383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5694 % Double Excitation Contribution : 3.4306 % ||T1||/||T2|| : 5.3056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.693388 | | 7 2 | 1 1 | 4 | | 0.693388 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.071275 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.054601 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.071275 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.054601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8217 % Double Excitation Contribution : 99.1783 % ||T1||/||T2|| : 0.0910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.051287 | | 7 2 | 1 1 | 4 | | 0.051298 | | 8 1 | 1 3 | 3 | | 0.052756 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.687499 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.687085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.018129 Printed all double excitations greater than 0.199177 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= 0.777952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162637 4.425584 2 0.183057 4.981235 3 0.800047 21.770394 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= 0.800047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161223 4.387104 2 0.181726 4.945029 3 0.797583 21.703345 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= 0.797583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161383 4.391458 2 0.181877 4.949123 3 0.797863 21.710953 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= 0.797863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161366 4.390983 2 0.181861 4.948676 3 0.797831 21.710092 Converged root to diff. 0.000032 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.342655154123406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1079 % Double Excitation Contribution : 1.8921 % ||T1||/||T2|| : 7.2007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.698356 | | 7 2 | 1 1 | 4 | | -0.698356 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006317 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006317 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010507 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010507 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.010512 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007475 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.010512 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007475 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014425 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014425 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012233 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005530 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.021533 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.007621 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.021328 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.011311 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014495 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016624 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016035 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012233 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005530 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.021328 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.011311 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.021533 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.007621 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014495 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016035 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016624 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009861 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009861 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022431 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005509 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022431 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007638 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005727 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006449 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.005603 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009303 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007031 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013707 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009303 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005901 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005862 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011441 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006696 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007518 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011441 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024446 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008781 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007518 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024446 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006696 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007885 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006798 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005509 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022431 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022431 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007638 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005727 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006449 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.005603 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007031 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013707 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009303 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009303 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005901 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006696 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005862 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011441 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007518 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011441 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008781 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024446 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006696 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007518 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024446 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007885 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006798 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012233 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007219 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014495 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007896 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012322 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005530 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.014992 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008579 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019747 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008306 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007097 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007173 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.007014 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.009170 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020337 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008111 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006512 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006903 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005530 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007219 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.007014 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012233 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.009170 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.014992 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008579 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020337 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008306 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007097 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007173 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006903 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006512 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014495 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019747 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007896 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012322 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.005502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4993 % Double Excitation Contribution : 3.5007 % ||T1||/||T2|| : 5.2503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.692987 | | 7 2 | 1 1 | 4 | | 0.692987 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.070686 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.053873 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.070686 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.053873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196468 Printed all double excitations greater than 0.037420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7493 % Double Excitation Contribution : 99.2507 % ||T1||/||T2|| : 0.0869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.046852 | | 7 2 | 1 1 | 4 | | 0.046864 | | 8 1 | 1 3 | 3 | | 0.054140 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.685184 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.684766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.017312 Printed all double excitations greater than 0.199249 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= 0.181861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185690 5.052871 2 0.205281 5.585980 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= 0.205281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185110 5.037087 2 0.204709 5.570424 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= 0.204709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185123 5.037463 2 0.204723 5.570794 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.935763450366679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9238 % Double Excitation Contribution : 2.0762 % ||T1||/||T2|| : 6.8677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.697334 | | 7 2 | 1 1 | 4 | | -0.697334 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006340 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006340 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010942 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010942 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.011705 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007995 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.011705 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007995 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014660 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014660 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012247 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027131 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009850 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.026041 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.013334 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014493 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016811 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016090 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012247 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.026041 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.013334 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027131 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009850 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014493 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016090 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016811 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010038 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010038 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022496 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022496 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007628 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006430 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009427 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007057 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013776 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009427 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005935 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | 0.005807 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005769 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011743 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006725 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007432 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011743 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024503 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008809 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007432 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024503 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006725 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007940 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006882 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022496 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022496 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007628 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006430 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007057 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013776 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009427 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009427 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005935 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006725 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | -0.005807 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005769 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011743 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007432 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011743 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008809 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024503 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006725 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007432 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024503 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007940 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006882 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012247 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013212 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.007759 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014493 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007893 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012266 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.012142 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008613 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019663 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008306 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007195 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007151 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012122 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011243 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020384 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008166 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006461 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006847 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013212 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.007759 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012122 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012247 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011243 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.012142 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008613 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020384 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008306 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007195 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007151 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006847 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006461 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014493 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019663 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007893 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012266 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.005764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3660 % Double Excitation Contribution : 3.6340 % ||T1||/||T2|| : 5.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.692147 | | 7 2 | 1 1 | 4 | | 0.692147 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.068754 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.051668 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.068754 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.051668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196332 Printed all double excitations greater than 0.038126 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185610 5.050707 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185599 5.050395 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.954887771473580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9199 % Double Excitation Contribution : 2.0801 % ||T1||/||T2|| : 6.8611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.697312 | | 7 2 | 1 1 | 4 | | -0.697312 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006340 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006340 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010951 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010951 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.011731 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.008007 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.011731 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.008007 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014664 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014664 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012246 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027236 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009894 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.026130 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.013373 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014493 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016810 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016087 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012246 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.026130 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.013373 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027236 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009894 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014493 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016087 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016810 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010042 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010042 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022496 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022496 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007627 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006428 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009429 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007057 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013777 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009429 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005936 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | 0.005817 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011747 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006725 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007430 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011747 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024503 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008810 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007430 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024503 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006725 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007943 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006883 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022496 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022496 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007627 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006428 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007057 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013777 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009429 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009429 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005936 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006725 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | -0.005817 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011747 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007430 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011747 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008810 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024503 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006725 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007430 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024503 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007943 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006883 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012246 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013333 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.007805 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014493 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007894 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012264 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.012089 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008614 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019657 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008304 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007197 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007150 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012227 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011285 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020380 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008167 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006459 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006845 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013333 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.007805 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012227 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012246 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011285 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.012089 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008614 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020380 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008304 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007197 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007150 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006845 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006459 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014493 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019657 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007894 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012264 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.005769 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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= 0.732393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1262369214 3.4350813701 2 0.1559626903 4.2439606874 3 0.6347553966 17.2725729749 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.014249448894731 @@ 8 2 -108.984523680038322 @@ 8 3 -108.505730973759555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4706 % Double Excitation Contribution (+/-): 0.0844 % / 0.4450 % ||T1||/||T2|| : 13.7075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702026 | | 7 2 | 1 1 | 4 | | 0.702026 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016502 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9716 % Double Excitation Contribution (+/-): 0.1024 % / 0.9260 % ||T1||/||T2|| : 9.8100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.701128 | | 7 2 | 1 1 | 4 | | 0.701128 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.035850 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.028244 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.035850 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.028244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0687 % Double Excitation Contribution (+/-): 0.3855 % / 98.5458 % ||T1||/||T2|| : 0.1039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.035967 | | 8 1 | 1 3 | 3 | | -0.095452 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692622 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.020675 Printed all double excitations greater than 0.198928 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= 0.634755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129630 3.527425 2 0.159641 4.344056 3 0.638935 17.386298 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= 0.638935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129497 3.523786 2 0.159503 4.340304 3 0.638762 17.381591 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= 0.638762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129502 3.523933 2 0.159509 4.340460 3 0.638769 17.381782 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.501717621173896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4683 % Double Excitation Contribution (+/-): 0.0835 % / 0.4481 % ||T1||/||T2|| : 13.6778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701959 | | 7 2 | 1 1 | 4 | | 0.701959 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016460 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9756 % Double Excitation Contribution (+/-): 0.1016 % / 0.9228 % ||T1||/||T2|| : 9.8296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.701084 | | 7 2 | 1 1 | 4 | | 0.701084 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.035603 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.027864 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.035603 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.027864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0801 % Double Excitation Contribution (+/-): 0.3852 % / 98.5348 % ||T1||/||T2|| : 0.1045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.036275 | | 8 1 | 1 3 | 3 | | -0.095933 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692490 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.020785 Printed all double excitations greater than 0.198917 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= 0.159509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140309 3.818015 2 0.171521 4.667329 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= 0.171521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140118 3.812802 2 0.171304 4.661417 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= 0.171304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140121 3.812897 2 0.171308 4.661521 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.969178629009946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4617 % Double Excitation Contribution (+/-): 0.0808 % / 0.4575 % ||T1||/||T2|| : 13.5932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701724 | | 7 2 | 1 1 | 4 | | 0.701724 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016289 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9927 % Double Excitation Contribution (+/-): 0.0986 % / 0.9087 % ||T1||/||T2|| : 9.9134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.700943 | | 7 2 | 1 1 | 4 | | 0.700943 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.034675 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.026531 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.034675 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.026531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020073 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140614 3.826299 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140606 3.826093 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.999880048348956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4613 % Double Excitation Contribution (+/-): 0.0807 % / 0.4580 % ||T1||/||T2|| : 13.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701714 | | 7 2 | 1 1 | 4 | | 0.701714 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016280 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014679 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6938446823 Total MP2 energy: -109.1696596792 Total CC2 energy: -109.1963123681 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7033359 | 19.13874 | 154364.396 | 87.59 | | ^1Ag | 2 | 0.8774542 | 23.87674 | 192578.941 | 45.56 | | ^1Ag | 3 | 0.9096687 | 24.75335 | 199649.209 | 52.67 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6458795 | 17.57528 | 141754.172 | 96.32 | | ^3Ag | 2 | 0.8996866 | 24.48172 | 197458.387 | 84.23 | | ^3Ag | 3 | 0.9153937 | 24.90913 | 200905.694 | 73.58 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4747777 | 12.91936 | 104201.650 | 83.37 | | ^1B3u | 2 | 0.9614082 | 26.16125 | 211004.706 | 79.34 | | ^1B3u | 3 | 1.0299913 | 28.02749 | 226056.968 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3942861 | 10.72907 | 86535.796 | 96.53 | | ^3B3u | 2 | 0.9339915 | 25.41520 | 204987.435 | 89.41 | | ^3B3u | 3 | 1.0023346 | 27.27491 | 219987.026 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4747778 | 12.91936 | 104201.680 | 83.37 | | ^1B2u | 2 | 0.9614090 | 26.16127 | 211004.879 | 79.34 | | ^1B2u | 3 | 1.0299917 | 28.02750 | 226057.056 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3942855 | 10.72905 | 86535.665 | 96.53 | | ^3B2u | 2 | 0.9339908 | 25.41518 | 204987.286 | 89.41 | | ^3B2u | 3 | 1.0023349 | 27.27492 | 219987.087 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9096683 | 24.75333 | 199649.109 | 36.85 | | ^1B1g | 2 | 0.9177734 | 24.97388 | 201427.971 | 36.65 | | ^1B1g | 3 | 1.0118018 | 27.53253 | 222064.815 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9153936 | 24.90913 | 200905.678 | 73.58 | | ^3B1g | 2 | 0.9166181 | 24.94245 | 201174.413 | 69.47 | | ^3B1g | 3 | 1.0118011 | 27.53251 | 222064.666 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2782781 | 7.57233 | 61074.972 | 97.56 | | ^1B1u | 2 | 0.3938900 | 10.71829 | 86448.860 | 96.79 | | ^1B1u | 3 | 0.6149174 | 16.73275 | 134958.765 | 93.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1565050 | 4.25872 | 34348.876 | 99.47 | | ^3B1u | 2 | 0.2053948 | 5.58908 | 45078.940 | 99.44 | | ^3B1u | 3 | 0.4349432 | 11.83541 | 95458.989 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2430756 | 6.61442 | 53348.936 | 94.41 | | ^1B2g | 2 | 0.5191414 | 14.12656 | 113938.367 | 97.72 | | ^1B2g | 3 | 0.7708738 | 20.97654 | 169187.238 | 83.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2037945 | 5.54553 | 44727.722 | 98.49 | | ^3B2g | 2 | 0.4670035 | 12.70781 | 102495.418 | 99.38 | | ^3B2g | 3 | 0.7460427 | 20.30086 | 163737.451 | 97.13 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2430756 | 6.61442 | 53348.936 | 94.41 | | ^1B3g | 2 | 0.5191414 | 14.12656 | 113938.367 | 97.72 | | ^1B3g | 3 | 0.7708738 | 20.97654 | 169187.238 | 83.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2037945 | 5.54553 | 44727.722 | 98.49 | | ^3B3g | 2 | 0.4670035 | 12.70781 | 102495.418 | 99.38 | | ^3B3g | 3 | 0.7460427 | 20.30086 | 163737.451 | 97.13 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2496305 | 6.79279 | 54787.558 | 98.10 | | ^1Au | 2 | 0.2782780 | 7.57233 | 61074.955 | 97.56 | | ^1Au | 3 | 1.1304485 | 30.76107 | 248104.772 | 90.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2053876 | 5.58888 | 45077.369 | 99.44 | | ^3Au | 2 | 0.2443731 | 6.64973 | 53633.691 | 99.25 | | ^3Au | 3 | 1.1230985 | 30.56107 | 246491.635 | 97.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4929764211 2 ^1Ag -108.3188581413 3 ^1Ag -108.2866436298 1 ^3Ag -108.5504328316 2 ^3Ag -108.2966257506 3 ^3Ag -108.2809186639 1 ^1B3u -108.7215347114 2 ^1B3u -108.2349041782 3 ^1B3u -108.1663210250 1 ^3B3u -108.8020262669 2 ^3B3u -108.2623208827 3 ^3B3u -108.1939777192 1 ^1B2u -108.7215345754 2 ^1B2u -108.2349033908 3 ^1B2u -108.1663206251 1 ^3B2u -108.8020268614 2 ^3B2u -108.2623215632 3 ^3B2u -108.1939774411 1 ^1B1g -108.2866440876 2 ^1B1g -108.2785389940 3 ^1B1g -108.1845106123 1 ^3B1g -108.2809187378 2 ^3B1g -108.2796942877 3 ^3B1g -108.1845112911 1 ^1B1u -108.9180343166 2 ^1B1u -108.8024223750 3 ^1B1u -108.5813949843 1 ^3B1u -109.0398073733 2 ^3B1u -108.9909176019 3 ^3B1u -108.7613692072 1 ^1B2g -108.9532367285 2 ^1B2g -108.6771709633 3 ^1B2g -108.4254385836 1 ^3B2g -108.9925178695 2 ^3B2g -108.7293088780 3 ^3B2g -108.4502696414 1 ^1B3g -108.9532367285 2 ^1B3g -108.6771709633 3 ^1B3g -108.4254385836 1 ^3B3g -108.9925178695 2 ^3B3g -108.7293088780 3 ^3B3g -108.4502696414 1 ^1Au -108.9466818849 2 ^1Au -108.9180343962 3 ^1Au -108.0658638377 1 ^3Au -108.9909247591 2 ^3Au -108.9519392887 3 ^3Au -108.0732138295 Total SCF energy: -108.6938446823 Total RSTAR energy: -109.1963123681 Total CCSD energy: -109.1072838168 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3318692 | 9.03062 | 72836.879 | 0.55 | | ^1Ag | 2 | 0.3985494 | 10.84508 | 87471.479 | 0.00 | | ^1Ag | 3 | 0.4757397 | 12.94553 | 104412.786 | 0.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3306181 | 8.99658 | 72562.290 | 0.10 | | ^3Ag | 2 | 0.5237987 | 14.25329 | 114960.531 | 4.22 | | ^3Ag | 3 | 0.5300347 | 14.42298 | 116329.172 | 5.41 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3998918 | 10.88161 | 87766.112 | 35.87 | | ^1B3u | 2 | 0.5157573 | 14.03447 | 113195.636 | 32.16 | | ^1B3u | 3 | 0.5440651 | 14.80476 | 119408.486 | 34.38 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3758720 | 10.22800 | 82494.376 | 91.65 | | ^3B3u | 2 | 0.3955851 | 10.76442 | 86820.898 | 1.98 | | ^3B3u | 3 | 0.4607346 | 12.53723 | 101119.559 | 30.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3998918 | 10.88161 | 87766.112 | 35.87 | | ^1B2u | 2 | 0.5157572 | 14.03447 | 113195.619 | 32.16 | | ^1B2u | 3 | 0.5440652 | 14.80477 | 119408.512 | 34.38 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3758720 | 10.22800 | 82494.372 | 91.65 | | ^3B2u | 2 | 0.3955851 | 10.76442 | 86820.894 | 1.98 | | ^3B2u | 3 | 0.4466366 | 12.15360 | 98025.402 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3985493 | 10.84508 | 87471.470 | 0.00 | | ^1B1g | 2 | 0.4757396 | 12.94553 | 104412.783 | 0.05 | | ^1B1g | 3 | 0.4839901 | 13.17004 | 106223.548 | 1.89 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3306181 | 8.99658 | 72562.292 | 0.10 | | ^3B1g | 2 | 0.3904228 | 10.62394 | 85687.892 | 0.36 | | ^3B1g | 3 | 0.5015595 | 13.64813 | 110079.577 | 4.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2256921 | 6.14140 | 49533.696 | 95.98 | | ^1B1u | 2 | 0.3695755 | 10.05666 | 81112.444 | 96.12 | | ^1B1u | 3 | 0.6626356 | 18.03123 | 145431.713 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0787949 | 2.14412 | 17293.480 | 99.51 | | ^3B1u | 2 | 0.1483183 | 4.03595 | 32552.109 | 99.43 | | ^3B1u | 3 | 0.4035726 | 10.98177 | 88573.939 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2189192 | 5.95709 | 48047.201 | 94.44 | | ^1B2g | 2 | 0.4640249 | 12.62676 | 101841.701 | 95.98 | | ^1B2g | 3 | 0.6475733 | 17.62136 | 142125.899 | 48.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1725290 | 4.69475 | 37865.742 | 98.85 | | ^3B2g | 2 | 0.4106312 | 11.17384 | 90123.122 | 99.13 | | ^3B2g | 3 | 0.6477888 | 17.62723 | 142173.214 | 59.85 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2189192 | 5.95709 | 48047.201 | 94.44 | | ^1B3g | 2 | 0.4640249 | 12.62676 | 101841.701 | 95.98 | | ^1B3g | 3 | 0.6475733 | 17.62136 | 142125.899 | 48.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1725290 | 4.69475 | 37865.742 | 98.85 | | ^3B3g | 2 | 0.4106312 | 11.17384 | 90123.122 | 99.13 | | ^3B3g | 3 | 0.6477888 | 17.62723 | 142173.214 | 59.85 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2040060 | 5.55129 | 44774.146 | 97.44 | | ^1Au | 2 | 0.2256921 | 6.14140 | 49533.696 | 95.98 | | ^1Au | 3 | 0.9499364 | 25.84908 | 208486.931 | 0.55 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1483176 | 4.03593 | 32551.940 | 99.43 | | ^3Au | 2 | 0.1861465 | 5.06530 | 40854.433 | 99.03 | | ^3Au | 3 | 0.7323927 | 19.92942 | 160741.608 | 1.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7754145750 2 ^1Ag -108.7087344302 3 ^1Ag -108.6315441570 1 ^3Ag -108.7766656948 2 ^3Ag -108.5834850925 3 ^3Ag -108.5772491056 1 ^1B3u -108.7073919812 2 ^1B3u -108.5915265475 3 ^1B3u -108.5632187177 1 ^3B3u -108.7314117815 2 ^3B3u -108.7116986955 3 ^3B3u -108.6465492000 1 ^1B2u -108.7073919812 2 ^1B2u -108.5915266209 3 ^1B2u -108.5632186002 1 ^3B2u -108.7314117990 2 ^3B2u -108.7116987151 3 ^3B2u -108.6606472164 1 ^1B1g -108.7087344703 2 ^1B1g -108.6315441696 3 ^1B1g -108.6232937162 1 ^3B1g -108.7766656847 2 ^3B1g -108.7168610511 3 ^3B1g -108.6057243532 1 ^1B1u -108.8815916901 2 ^1B1u -108.7377083248 3 ^1B1u -108.4446481695 1 ^3B1u -109.0284889246 2 ^3B1u -108.9589654924 3 ^3B1u -108.7037112511 1 ^1B2g -108.8883646575 2 ^1B2g -108.6432588811 3 ^1B2g -108.4597105657 1 ^3B2g -108.9347547988 2 ^3B2g -108.6966526569 3 ^3B2g -108.4594949848 1 ^1B3g -108.8883646575 2 ^1B3g -108.6432588811 3 ^1B3g -108.4597105657 1 ^3B3g -108.9347547988 2 ^3B3g -108.6966526569 3 ^3B3g -108.4594949848 1 ^1Au -108.9032777937 2 ^1Au -108.8815916881 3 ^1Au -108.1573474544 1 ^3Au -108.9589662649 2 ^3Au -108.9211373200 3 ^3Au -108.3748911554 Total SCF energy: -108.6938446823 Total RSTAR energy: -109.1072838168 Total CC3 energy: -109.1404863703 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2774284 | 7.54921 | 60888.505 | 0.41 | | ^1Ag | 2 | 0.3518395 | 9.57404 | 77219.838 | 0.00 | | ^1Ag | 3 | 0.4115169 | 11.19794 | 90317.511 | 0.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2798255 | 7.61444 | 61414.600 | 0.10 | | ^3Ag | 2 | 0.4541701 | 12.35860 | 99678.818 | 1.92 | | ^3Ag | 3 | 0.4561226 | 12.41173 | 100107.332 | 2.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3391312 | 9.22823 | 74430.695 | 16.42 | | ^1B3u | 2 | 0.4053836 | 11.03105 | 88971.424 | 0.02 | | ^1B3u | 3 | 0.4491199 | 12.22118 | 98570.434 | 5.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3192627 | 8.68758 | 70070.066 | 4.11 | | ^3B3u | 2 | 0.3426070 | 9.32281 | 75193.551 | 56.48 | | ^3B3u | 3 | 0.3737950 | 10.17148 | 82038.512 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3391312 | 9.22823 | 74430.695 | 16.42 | | ^1B2u | 2 | 0.4053834 | 11.03104 | 88971.370 | 0.02 | | ^1B2u | 3 | 0.4491199 | 12.22118 | 98570.433 | 5.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3192627 | 8.68758 | 70070.060 | 4.11 | | ^3B2u | 2 | 0.3426072 | 9.32282 | 75193.588 | 56.48 | | ^3B2u | 3 | 0.3737947 | 10.17147 | 82038.446 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3518382 | 9.57400 | 77219.554 | 0.00 | | ^1B1g | 2 | 0.4115165 | 11.19793 | 90317.428 | 0.05 | | ^1B1g | 3 | 0.4280885 | 11.64888 | 93954.570 | 0.93 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2798274 | 7.61449 | 61415.009 | 0.10 | | ^3B1g | 2 | 0.3314360 | 9.01883 | 72741.783 | 0.28 | | ^3B1g | 3 | 0.4328706 | 11.77901 | 95004.124 | 1.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2047241 | 5.57083 | 44931.749 | 96.37 | | ^1B1u | 2 | 0.3046524 | 8.29001 | 66863.475 | 96.72 | | ^1B1u | 3 | 0.5797069 | 15.77463 | 127230.962 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0821971 | 2.23670 | 18040.171 | 99.48 | | ^3B1u | 2 | 0.1406113 | 3.82623 | 30860.605 | 99.46 | | ^3B1u | 3 | 0.3960046 | 10.77583 | 86912.973 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2095222 | 5.70139 | 45984.801 | 93.99 | | ^1B2g | 2 | 0.4437993 | 12.07639 | 97402.678 | 95.20 | | ^1B2g | 3 | 0.5829102 | 15.86179 | 127933.990 | 34.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1658153 | 4.51206 | 36392.248 | 98.78 | | ^3B2g | 2 | 0.3964715 | 10.78854 | 87015.433 | 99.02 | | ^3B2g | 3 | 0.5648046 | 15.36911 | 123960.278 | 15.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2095222 | 5.70139 | 45984.801 | 93.99 | | ^1B3g | 2 | 0.4437993 | 12.07639 | 97402.678 | 95.20 | | ^1B3g | 3 | 0.5829102 | 15.86179 | 127933.990 | 34.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1658153 | 4.51206 | 36392.248 | 98.78 | | ^3B3g | 2 | 0.3964715 | 10.78854 | 87015.433 | 99.02 | | ^3B3g | 3 | 0.5648046 | 15.36911 | 123960.278 | 15.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1855986 | 5.05039 | 40734.184 | 97.92 | | ^1Au | 2 | 0.2047229 | 5.57079 | 44931.487 | 96.37 | | ^1Au | 3 | 0.7978312 | 21.71009 | 175103.710 | 0.75 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1406063 | 3.82609 | 30859.520 | 99.46 | | ^3Au | 2 | 0.1713077 | 4.66152 | 37597.703 | 98.99 | | ^3Au | 3 | 0.6387687 | 17.38178 | 140193.534 | 1.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8630579262 2 ^1Ag -108.7886468966 3 ^1Ag -108.7289695059 1 ^3Ag -108.8606608625 2 ^3Ag -108.6863162522 3 ^3Ag -108.6843638001 1 ^1B3u -108.8013551691 2 ^1B3u -108.7351027289 3 ^1B3u -108.6913664238 1 ^3B3u -108.8212236557 2 ^3B3u -108.7978793385 3 ^3B3u -108.7666914007 1 ^1B2u -108.8013551691 2 ^1B2u -108.7351029766 3 ^1B2u -108.6913664274 1 ^3B2u -108.8212236827 2 ^3B2u -108.7978791710 3 ^3B2u -108.7666917022 1 ^1B1g -108.7886481926 2 ^1B1g -108.7289698858 3 ^1B1g -108.7123978478 1 ^3B1g -108.8606589964 2 ^3B1g -108.8090504187 3 ^3B1g -108.7076157259 1 ^1B1u -108.9357622555 2 ^1B1u -108.8358339577 3 ^1B1u -108.5607794460 1 ^3B1u -109.0582893040 2 ^3B1u -108.9998751051 3 ^3B1u -108.7444817220 1 ^1B2g -108.9309641999 2 ^1B2g -108.6966871097 3 ^1B2g -108.5575762151 1 ^3B2g -108.9746710851 2 ^3B2g -108.7440148832 3 ^3B2g -108.5756817792 1 ^1B3g -108.9309641999 2 ^1B3g -108.6966871097 3 ^1B3g -108.5575762151 1 ^3B3g -108.9746710851 2 ^3B3g -108.7440148832 3 ^3B3g -108.5756817792 1 ^1Au -108.9548877715 2 ^1Au -108.9357634504 3 ^1Au -108.3426551541 1 ^3Au -108.9998800483 2 ^3Au -108.9691786290 3 ^3Au -108.5017176212 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1956.439 432.543 Date and time (Linux) : Wed Oct 9 08:33:20 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 minutes 37 seconds Total wall time used in DALTON: 7 minutes 13 seconds Date and time (Linux) : Wed Oct 9 08:33:20 2019 Host name : nazare087.cluster