************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:34:29 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 3.200 ******************************************************************* *********** 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-pVTZ" 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 1.60000000 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 1.6000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000 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: 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.076852 0.000000 1.000000 0.000000 IC 20.076852 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25172.22 MHz ( 0.839655 cm-1) @ Nuclear repulsion energy : 15.312500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 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: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.35 seconds Total CPU time used in HERMIT: 0.37 seconds Total wall time used in HERMIT: 0.11 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 -15.668964 -1.148624 -0.545599 Huckel EHT eigenvalues for symmetry : 2 -0.569603 Huckel EHT eigenvalues for symmetry : 3 -0.569603 Huckel EHT eigenvalues for symmetry : 5 -15.669651 -0.879286 -0.365475 Huckel EHT eigenvalues for symmetry : 6 -0.447797 Huckel EHT eigenvalues for symmetry : 7 -0.447797 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:34:29 2019 Host name : nazare020.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 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** 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 -Implicit frozen core calculation -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 -108.448490521 1.44D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009911 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.548120655 2.39D-01 -9.96D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012363 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.551618273 5.97D-02 -3.50D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011949 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.552016661 1.19D-02 -3.98D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011495 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.552034438 2.06D-03 -1.78D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011499 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.552034890 5.03D-04 -4.52D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011470 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.552034915 5.83D-05 -2.49D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011474 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.552034915 7.26D-06 -4.23D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011473 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.552034915 6.31D-07 -6.35D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.552034915278 6.31D-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 -15.80980900 -1.16703583 -0.54346211 0.38471233 0.61157315 1.12183229 1.52082468 1.78997991 2.67159117 3.81211113 4.00629310 4.71315958 5.21635115 5.86496551 8.06067576 11.57024567 2 B3u -0.45094243 0.57172274 1.07935216 2.54754320 3.87896799 4.14638384 4.81241978 5.46160536 3 B2u -0.45094243 0.57172274 1.07935216 2.54754320 3.87896799 4.14638384 4.81241978 5.46160536 4 B1g 1.12183229 4.00629310 4.71315958 5 B1u -15.80930888 -0.93097273 0.15347132 0.48767871 0.77364278 1.33150510 1.88866429 1.94146643 3.57243655 4.34625028 4.83081642 4.93718306 5.64463589 7.61477768 8.72425114 11.77512427 6 B2g -0.04216757 0.64946391 1.68726848 2.75766320 4.19120180 4.62615460 5.28424355 5.71014026 7 B3g -0.04216757 0.64946391 1.68726848 2.75766320 4.19120180 4.62615460 5.28424355 5.71014026 8 Au 1.33150510 4.34625028 4.83081642 E(LUMO) : -0.04216757 au (symmetry 7) - E(HOMO) : -0.45094243 au (symmetry 2) ------------------------------------------ gap : 0.40877486 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.155 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.552034915278 @ Nuclear repulsion: 15.312500000000 @ Electronic energy: -123.864534915278 @ Final gradient norm: 0.000000630663 Date and time (Linux) : Wed Oct 9 09:34:30 2019 Host name : nazare020.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 0.7049 -0.0043 0.0027 0.0221 -0.0158 0.0000 0.0048 2 N :s -0.0099 0.6624 0.1816 -0.2392 -0.0509 0.0000 -0.0581 3 N :s 0.0025 0.0074 -0.0007 -0.5762 -0.0911 -0.0000 -0.2418 4 N :s 0.0005 -0.0598 0.0882 2.3220 0.1356 -0.0000 0.7029 5 N :pz -0.0028 -0.0981 0.6478 -0.0706 -0.0089 -0.0000 0.0949 6 N :pz 0.0019 -0.0106 -0.0014 -0.0751 1.1985 0.0000 0.6354 7 N :pz 0.0007 0.0145 -0.0137 0.1321 -1.0165 -0.0000 -0.5006 8 N :dxx 0.0008 -0.0004 0.0017 -0.0639 -0.0050 0.0082 -0.0316 9 N :dyy 0.0008 -0.0004 0.0017 -0.0639 -0.0050 -0.0082 -0.0316 10 N :dzz 0.0008 0.0034 -0.0050 -0.0638 -0.0137 0.0000 -0.0092 11 N :dxx 0.0014 -0.0012 -0.0002 -0.4150 -0.0460 -0.3421 -0.3955 12 N :dyy 0.0014 -0.0012 -0.0002 -0.4150 -0.0460 0.3421 -0.3955 13 N :dzz 0.0015 0.0103 -0.0204 -0.4282 -0.1248 0.0000 0.2171 14 N :fxxz 0.0000 0.0012 -0.0005 0.0064 -0.0767 0.0068 -0.0478 15 N :fyyz 0.0000 0.0012 -0.0005 0.0064 -0.0767 -0.0068 -0.0478 16 N :fzzz -0.0000 -0.0004 0.0009 0.0036 -0.0822 -0.0000 -0.0329 Orbital 8 9 10 11 12 13 1 N :s 0.5585 -0.0407 -0.2652 -0.0000 -0.0000 -0.0904 2 N :s 2.7657 -0.0759 -0.8249 -0.0000 -0.0000 -0.2316 3 N :s -0.9370 -0.0143 0.3395 0.0000 0.0000 0.2289 4 N :s 0.9721 0.0561 0.1701 0.0000 0.0000 -0.1609 5 N :pz 0.0524 -3.1739 0.2954 0.0000 0.0000 0.6262 6 N :pz -0.2161 4.7591 -1.3496 -0.0000 0.0000 -2.8843 7 N :pz -0.0138 0.2569 0.1325 -0.0000 0.0000 0.2962 8 N :dxx -0.1318 0.0062 0.1259 -0.0294 -0.4100 -0.1946 9 N :dyy -0.1318 0.0062 0.1259 0.0294 0.4100 -0.1946 10 N :dzz -0.1378 0.0010 -0.0750 0.0000 0.0000 0.4451 11 N :dxx -0.8107 -0.0840 0.0518 -0.0092 0.1955 0.2409 12 N :dyy -0.8107 -0.0840 0.0518 0.0092 -0.1955 0.2409 13 N :dzz -0.7593 0.0758 0.1609 -0.0000 -0.0000 -0.1938 14 N :fxxz 0.0259 -0.3033 -0.0643 -0.3459 0.0332 0.3350 15 N :fyyz 0.0259 -0.3033 -0.0643 0.3459 -0.0332 0.3350 16 N :fzzz 0.0057 -0.3282 0.3299 0.0000 -0.0000 0.3894 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6209 -0.1777 0.1890 -3.0912 0.3741 -0.0000 0.1182 2 N :px -0.0294 -1.1024 -0.0644 4.7579 -0.6253 0.0000 -0.3735 3 N :px 0.0593 0.8915 -0.0136 0.4034 -0.0245 0.0000 -0.0193 4 N :dxz -0.0050 -0.0019 0.0006 0.0021 -0.0353 -0.0000 0.8258 5 N :dxz -0.0288 0.0524 0.6134 0.0768 0.0874 0.0000 -0.3792 6 N :fxxx 0.0017 0.0774 0.0045 -0.3367 -0.0656 -0.1441 0.0403 7 N :fxyy 0.0017 0.0774 0.0045 -0.3367 -0.0656 0.4322 0.0403 8 N :fxzz 0.0047 0.0746 0.0014 -0.3055 0.4671 -0.0000 0.0443 Orbital 8 1 N :px -0.8577 2 N :px 4.8711 3 N :px -0.2479 4 N :dxz 0.0389 5 N :dxz 0.0151 6 N :fxxx -0.6866 7 N :fxyy -0.6866 8 N :fxzz -0.7131 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6209 -0.1777 0.1890 -3.0912 0.3741 0.0000 0.1182 2 N :py -0.0294 -1.1024 -0.0644 4.7579 -0.6253 -0.0000 -0.3735 3 N :py 0.0593 0.8915 -0.0136 0.4034 -0.0245 0.0000 -0.0193 4 N :dyz -0.0050 -0.0019 0.0006 0.0021 -0.0353 -0.0000 0.8258 5 N :dyz -0.0288 0.0524 0.6134 0.0768 0.0874 0.0000 -0.3792 6 N :fxxy 0.0017 0.0774 0.0045 -0.3367 -0.0656 0.4322 0.0403 7 N :fyyy 0.0017 0.0774 0.0045 -0.3367 -0.0656 -0.1441 0.0403 8 N :fyzz 0.0047 0.0746 0.0014 -0.3055 0.4671 0.0000 0.0443 Orbital 8 1 N :py -0.8577 2 N :py 4.8711 3 N :py -0.2479 4 N :dyz 0.0389 5 N :dyz 0.0151 6 N :fxxy -0.6866 7 N :fyyy -0.6866 8 N :fyzz -0.7131 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0164 0.0588 0.8199 2 N :dxy 0.6842 0.0184 -0.3911 3 N :fxyz -0.0136 0.6918 -0.0663 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7047 -0.0002 0.0123 0.0355 -0.1622 -0.0000 0.4404 2 N :s -0.0107 0.7252 -0.2741 -0.0315 -0.7599 -0.0000 2.2576 3 N :s 0.0029 0.0158 -0.0472 -0.4765 -0.6494 0.0000 -1.1432 4 N :s -0.0009 -0.0278 -0.3071 1.8739 5.8596 0.0000 3.6709 5 N :pz -0.0037 0.1610 0.7202 -0.3828 0.1412 0.0000 0.2569 6 N :pz 0.0041 -0.0104 -0.1189 -0.3753 0.6468 -0.0000 -0.2004 7 N :pz 0.0018 -0.0144 0.5189 0.7153 -2.6822 -0.0000 -1.1151 8 N :dxx 0.0008 0.0021 -0.0098 -0.0561 -0.0474 0.0045 -0.1458 9 N :dyy 0.0008 0.0021 -0.0098 -0.0561 -0.0474 -0.0045 -0.1458 10 N :dzz 0.0010 -0.0001 0.0013 -0.0456 -0.0731 -0.0000 -0.1371 11 N :dxx 0.0017 0.0047 -0.0277 -0.3213 -0.5490 -0.3729 -1.0895 12 N :dyy 0.0017 0.0047 -0.0277 -0.3213 -0.5490 0.3729 -1.0895 13 N :dzz 0.0010 0.0014 -0.0270 -0.4494 -0.4659 0.0000 -0.8195 14 N :fxxz -0.0003 0.0005 0.0082 0.0196 -0.0354 -0.0055 0.0138 15 N :fyyz -0.0003 0.0005 0.0082 0.0196 -0.0354 0.0055 0.0138 16 N :fzzz -0.0001 0.0006 0.0080 0.0309 -0.0390 0.0000 0.0268 Orbital 8 9 10 11 12 1 N :s -0.2995 -0.0178 0.0000 0.0000 -0.0680 2 N :s -1.2061 -0.2278 0.0000 0.0000 -0.2874 3 N :s 0.0048 0.1076 -0.0000 -0.0000 0.3111 4 N :s 3.4212 -0.3531 0.0000 -0.0000 -1.8498 5 N :pz -0.9271 2.7248 0.0000 -0.0000 0.2125 6 N :pz 0.8864 -4.1735 -0.0000 0.0000 -0.3582 7 N :pz -1.7758 -0.6352 -0.0000 -0.0000 0.8881 8 N :dxx 0.0278 -0.0071 -0.0903 -0.4081 -0.1946 9 N :dyy 0.0278 -0.0071 0.0903 0.4081 -0.1946 10 N :dzz -0.0027 0.0269 -0.0000 0.0000 0.5230 11 N :dxx -0.3126 0.0941 0.0241 0.2303 0.3947 12 N :dyy -0.3126 0.0941 -0.0241 -0.2303 0.3947 13 N :dzz 0.7629 0.5821 -0.0000 -0.0000 -0.1928 14 N :fxxz -0.0575 0.1013 0.3501 -0.0883 0.1037 15 N :fyyz -0.0575 0.1013 -0.3501 0.0883 0.1037 16 N :fzzz -0.0686 0.2934 0.0000 -0.0000 -0.0112 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7028 -0.1708 -0.2021 -3.1916 -0.0000 -0.2167 -0.0438 2 N :px -0.0840 -1.1119 0.3739 4.9215 0.0000 -0.0333 1.1936 3 N :px 0.1677 1.2977 -0.4197 0.2105 0.0000 0.0217 -0.3773 4 N :dxz 0.0027 0.0084 -0.0056 0.0063 -0.0000 -0.5634 -0.6439 5 N :dxz 0.0112 -0.0031 0.9399 -0.0694 0.0000 0.2393 0.6544 6 N :fxxx 0.0063 0.0744 -0.0278 -0.3194 -0.1446 -0.0389 -0.1123 7 N :fxyy 0.0063 0.0744 -0.0278 -0.3194 0.4338 -0.0389 -0.1123 8 N :fxzz 0.0045 0.0778 -0.0059 -0.3632 -0.0000 0.3698 -0.5233 Orbital 8 1 N :px -1.3225 2 N :px 5.5881 3 N :px -0.2555 4 N :dxz 0.1579 5 N :dxz -0.2699 6 N :fxxx -0.7738 7 N :fxyy -0.7738 8 N :fxzz -0.5390 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7028 -0.1708 -0.2021 -3.1916 -0.0000 -0.2167 -0.0438 2 N :py -0.0840 -1.1119 0.3739 4.9215 0.0000 -0.0333 1.1936 3 N :py 0.1677 1.2977 -0.4197 0.2105 -0.0000 0.0217 -0.3773 4 N :dyz 0.0027 0.0084 -0.0056 0.0063 -0.0000 -0.5634 -0.6439 5 N :dyz 0.0112 -0.0031 0.9399 -0.0694 0.0000 0.2393 0.6544 6 N :fxxy 0.0063 0.0744 -0.0278 -0.3194 0.4338 -0.0389 -0.1123 7 N :fyyy 0.0063 0.0744 -0.0278 -0.3194 -0.1446 -0.0389 -0.1123 8 N :fyzz 0.0045 0.0778 -0.0059 -0.3632 -0.0000 0.3698 -0.5233 Orbital 8 1 N :py -1.3225 2 N :py 5.5881 3 N :py -0.2555 4 N :dyz 0.1579 5 N :dyz -0.2699 6 N :fxxy -0.7738 7 N :fyyy -0.7738 8 N :fyzz -0.5390 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0090 -0.1805 0.8162 2 N :dxy 0.7458 0.0482 -0.4606 3 N :fxyz 0.0110 0.7002 0.1767 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:34:30 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8098 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8093 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -109.2065137621483188 Iter. 1: Coupled cluster CC2 energy : -109.2023692049873631 Iter. 2: Coupled cluster CC2 energy : -109.2497330869706644 Iter. 3: Coupled cluster CC2 energy : -109.2669348695705338 Iter. 4: Coupled cluster CC2 energy : -109.2676712003071913 Iter. 5: Coupled cluster CC2 energy : -109.2678925349259202 Iter. 6: Coupled cluster CC2 energy : -109.2678616683522250 Iter. 7: Coupled cluster CC2 energy : -109.2678737364275889 Iter. 8: Coupled cluster CC2 energy : -109.2678789118383946 Iter. 9: Coupled cluster CC2 energy : -109.2678769744358362 Iter. 10: Coupled cluster CC2 energy : -109.2678775375226934 Iter. 11: Coupled cluster CC2 energy : -109.2678773273081134 Iter. 12: Coupled cluster CC2 energy : -109.2678773350637158 CC2 energy converged to within 0.10D-07 is -109.267877335064 Final 2-norm of the CC vector function: 2.43403282D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5520349153 Total MP2 energy: -109.2065137621 Total CC2 energy: -109.2678773351 +--------------------------------------------+ ! 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: 6915 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 0.5858227156 15.9410469918 2 0.6267477000 17.0546724666 3 0.6700960993 18.2342424168 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.682054619511447 @@ 1 2 -108.641129635091758 @@ 1 3 -108.597781235723005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4985 % Double Excitation Contribution : 19.5015 % ||T1||/||T2|| : 2.0317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.878552 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.101601 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.122118 | | 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.132209 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.206292 | | 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.132210 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.206290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.179442 Printed all double excitations greater than 0.088321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4560 % Double Excitation Contribution : 11.5440 % ||T1||/||T2|| : 2.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.894799 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | 0.077661 | | 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | 0.087472 | | 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | 0.087474 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.075491 | | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.077226 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.132176 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.111092 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.077229 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.111092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.188102 Printed all double excitations greater than 0.067953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4080 % Double Excitation Contribution : 45.5920 % ||T1||/||T2|| : 1.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.347654 | | 2 2 | 1 1 | 27 | | 0.418302 | | 3 3 | 1 1 | 34 | | 0.418299 | | 5 5 | 2 1 | 42 | | -0.148226 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282413 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.482182 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.147524 Printed all double excitations greater than 0.135044 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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 0.5358851110 14.5821756486 2 0.6131395237 16.6843751527 3 0.6931226724 18.8608273435 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.731992224034329 @@ 1 2 -108.654737811401844 @@ 1 3 -108.574754662658165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5375 % Double Excitation Contribution (+/-): 1.7985 % / 3.6640 % ||T1||/||T2|| : 4.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.216428 | | 5 5 | 1 1 | 41 | | 0.931662 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.066982 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.071880 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.091582 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.066982 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.071880 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.091582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6405 % Double Excitation Contribution (+/-): 1.3905 % / 1.9690 % ||T1||/||T2|| : 5.3634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.931203 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.037147 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.041793 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.041793 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.046747 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.045880 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.046747 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.045880 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.043586 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.055199 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.055199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.196612 Printed all double excitations greater than 0.036658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0873 % Double Excitation Contribution (+/-): 14.3965 % / 1.5162 % ||T1||/||T2|| : 2.2988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.204431 | | 2 2 | 1 1 | 27 | | -0.613340 | | 3 3 | 1 1 | 34 | | -0.613340 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.362617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.183398 Printed all double excitations greater than 0.079781 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 31 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 0.4533294693 12.3357223642 2 0.6649091786 18.0930991231 3 0.7339004503 19.9704471245 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.814547865714786 @@ 2 2 -108.602968156482802 @@ 2 3 -108.533976884782120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9298 % Double Excitation Contribution : 25.0702 % ||T1||/||T2|| : 1.7288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.838918 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.277316 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.230186 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.182374 | | 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.137021 | | 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.137721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.173124 Printed all double excitations greater than 0.100140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8219 % Double Excitation Contribution : 6.1781 % ||T1||/||T2|| : 3.8970 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 | 15 | | 0.966680 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.062519 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.105656 | | 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | -0.071261 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.114090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193723 Printed all double excitations greater than 0.049712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5316 % Double Excitation Contribution : 15.4684 % ||T1||/||T2|| : 2.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.854421 | | 6 5 | 1 1 | 31 | | 0.309522 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.191332 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.168786 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.082417 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.121560 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.105143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.183882 Printed all double excitations greater than 0.078660 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 31 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 0.4007688969 10.9054764334 2 0.6436292766 17.5140435349 3 0.7143644053 19.4388442999 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.867108438148705 @@ 2 2 -108.624248058442660 @@ 2 3 -108.553512929715325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2098 % Double Excitation Contribution (+/-): 1.4539 % / 4.3363 % ||T1||/||T2|| : 4.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.957792 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.049820 | | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.085917 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.083501 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.105430 | | 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | -0.050015 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.065046 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (+) 2963 | 0.048759 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.072857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194123 Printed all double excitations greater than 0.048126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0587 % Double Excitation Contribution (+/-): 0.6204 % / 1.3209 % ||T1||/||T2|| : 7.1072 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 | 15 | | 0.976966 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.045597 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.049760 | | 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | -0.031743 | | 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | 0.033398 | | 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.045627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7736 % Double Excitation Contribution (+/-): 2.1430 % / 6.0834 % ||T1||/||T2|| : 3.3401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.902266 | | 6 5 | 1 1 | 31 | | 0.233388 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.161992 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.115426 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.117325 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.060442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191597 Printed all double excitations greater than 0.057363 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4533292188 12.3357155462 2 0.6649092738 18.0931017142 3 0.7339029263 19.9705145017 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.814548116268199 @@ 3 2 -108.602968061260867 @@ 3 3 -108.533974408714514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9300 % Double Excitation Contribution : 25.0700 % ||T1||/||T2|| : 1.7288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.838918 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.230182 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.277310 | | 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.137725 | | 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.137020 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.182377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.173124 Printed all double excitations greater than 0.100140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8220 % Double Excitation Contribution : 6.1780 % ||T1||/||T2|| : 3.8970 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 | 18 | | 0.966681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.062518 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.105656 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.114090 | | 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | -0.071259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193723 Printed all double excitations greater than 0.049711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5325 % Double Excitation Contribution : 15.4675 % ||T1||/||T2|| : 2.3378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.854436 | | 7 5 | 1 1 | 31 | | 0.309501 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.168789 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.191319 | | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.105145 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.121561 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.082411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.183883 Printed all double excitations greater than 0.078658 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 31 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 0.4007690246 10.9054799085 2 0.6436289256 17.5140339840 3 0.7143694287 19.4389809917 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.867108310438752 @@ 3 2 -108.624248409430535 @@ 3 3 -108.553507906383942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2098 % Double Excitation Contribution (+/-): 1.4539 % / 4.3362 % ||T1||/||T2|| : 4.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.957792 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.049823 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.105424 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.085920 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.072863 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.065039 | | 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.050017 | | 6 6 3 1 | 2 2 1 2 | 16 10 | (+) 5447 | -0.048763 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.083501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194124 Printed all double excitations greater than 0.048125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0587 % Double Excitation Contribution (+/-): 0.6204 % / 1.3209 % ||T1||/||T2|| : 7.1072 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 | 18 | | 0.976965 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.049761 | | 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.045628 | | 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | -0.031743 | | 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | 0.033396 | | 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.045598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7749 % Double Excitation Contribution (+/-): 2.1439 % / 6.0812 % ||T1||/||T2|| : 3.3403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.902274 | | 7 5 | 1 1 | 31 | | -0.233385 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.117319 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.161931 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | 0.060445 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.115467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057359 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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 0.6918244514 18.8255009519 2 0.7007423538 19.0681694202 3 0.8169795207 22.2311436296 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.576052883698694 @@ 4 2 -108.567134981309522 @@ 4 3 -108.450897814357731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9478 % Double Excitation Contribution : 55.0522 % ||T1||/||T2|| : 0.9036 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 | 14 | | -0.465148 | | 3 2 | 1 1 | 7 | | -0.465137 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.378517 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.327294 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.378525 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.327302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.134086 Printed all double excitations greater than 0.148394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.3282 % Double Excitation Contribution : 54.6718 % ||T1||/||T2|| : 0.9105 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 | 14 | | 0.467159 | | 3 2 | 1 1 | 7 | | -0.467156 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.353217 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.353218 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.353220 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.353220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.134652 Printed all double excitations greater than 0.147881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0156 % Double Excitation Contribution : 99.9844 % ||T1||/||T2|| : 0.0125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.008832 | | 3 2 | 5 1 | 11 | | 0.008833 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499967 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499963 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499965 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499947 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002498 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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 0.6990480919 19.0220662092 2 0.6996416406 19.0382174913 3 0.8174107382 22.2428776551 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.568829243190947 @@ 4 2 -108.568235694474936 @@ 4 3 -108.450466596841821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2534 % Double Excitation Contribution (+/-): 0.8844 % / 19.8623 % ||T1||/||T2|| : 1.9545 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 | 14 | | 0.618542 | | 3 2 | 1 1 | 7 | | 0.618501 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.229250 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.192742 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.229268 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.192755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.178049 Printed all double excitations greater than 0.091097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0613 % Double Excitation Contribution (+/-): 0.8686 % / 23.0701 % ||T1||/||T2|| : 1.7825 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 | 14 | | -0.605255 | | 3 2 | 1 1 | 7 | | 0.605180 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.262396 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.190705 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.262424 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.190728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.174426 Printed all double excitations greater than 0.097854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0179 % Double Excitation Contribution (+/-): 0.0000 % / 99.9821 % ||T1||/||T2|| : 0.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 15 | | 0.002957 | | 2 3 | 5 1 | 18 | | 0.008132 | | 3 2 | 2 1 | 8 | | 0.002963 | | 3 2 | 5 1 | 11 | | 0.008132 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.458101 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.538413 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.458253 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.538590 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002673 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2902802638 7.8989277879 2 0.3448362721 9.3834722896 3 0.4748710173 12.9218977009 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.977597071222618 @@ 5 2 -108.923041062965183 @@ 5 3 -108.793006317800774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6546 % Double Excitation Contribution : 3.3454 % ||T1||/||T2|| : 5.3751 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 | 29 | | -0.691766 | | 7 3 | 1 1 | 37 | | 0.691766 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.047184 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.047184 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.049563 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.049563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.036581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4589 % Double Excitation Contribution : 4.5411 % ||T1||/||T2|| : 4.5849 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 | 15 | | 0.672714 | | 6 2 | 1 1 | 29 | | -0.490123 | | 7 3 | 1 1 | 37 | | -0.490123 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.068807 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.071673 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.071673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.042620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8931 % Double Excitation Contribution : 7.1069 % ||T1||/||T2|| : 3.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.224017 | | 5 1 | 1 2 | 15 | | 0.849660 | | 6 2 | 1 1 | 29 | | 0.245352 | | 7 3 | 1 1 | 37 | | 0.245352 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.114064 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.112769 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.112769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.192762 Printed all double excitations greater than 0.053317 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1639163800 4.4603915935 2 0.2141090413 5.8262033856 3 0.3336949788 9.0803022778 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.103960955098543 @@ 5 2 -109.053768293764406 @@ 5 3 -108.934182356238338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2477 % Double Excitation Contribution (+/-): 0.2652 % / 0.4871 % ||T1||/||T2|| : 11.4858 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 | 29 | | 0.690604 | | 7 3 | 1 1 | 37 | | 0.690604 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.019092 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.019092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2090 % Double Excitation Contribution (+/-): 0.2009 % / 0.5900 % ||T1||/||T2|| : 11.1994 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 | 29 | | 0.698039 | | 7 3 | 1 1 | 37 | | -0.698039 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.019552 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.019864 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.019552 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.019864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4952 % Double Excitation Contribution (+/-): 0.4944 % / 1.0104 % ||T1||/||T2|| : 8.0903 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 | 15 | | 0.965523 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043909 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043909 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036312 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024534 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2491966321 6.7809852994 2 0.4165212089 11.3341186483 3 0.6493711559 17.6702880180 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.018680702983261 @@ 6 2 -108.851356126116130 @@ 6 3 -108.618506179167767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4608 % Double Excitation Contribution : 6.5392 % ||T1||/||T2|| : 3.7805 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 | 9 | | 0.954778 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.090949 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.129143 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.107737 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.053484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193350 Printed all double excitations greater than 0.051144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9636 % Double Excitation Contribution : 3.0364 % ||T1||/||T2|| : 5.6510 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 | 17 | | 0.970925 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.036386 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.039982 | | 5 1 1 2 | 4 11 2 1 | 18 25 | 1386 | -0.035836 | | 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | -0.041337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2261 % Double Excitation Contribution : 20.7739 % ||T1||/||T2|| : 1.9529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.826960 | | 6 1 | 1 2 | 9 | | 0.235740 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.117471 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.301576 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.213256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.178018 Printed all double excitations greater than 0.091157 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2142508798 5.8300630076 2 0.3725743768 10.1382645129 3 0.6372305439 17.3399251604 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.053626455262332 @@ 6 2 -108.895302958301357 @@ 6 3 -108.630646791162306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1885 % Double Excitation Contribution (+/-): 0.5631 % / 1.2484 % ||T1||/||T2|| : 7.3623 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 | 9 | | 0.975218 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.034595 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.032866 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.041057 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052408 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030808 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1314 % Double Excitation Contribution (+/-): 0.2080 % / 0.6606 % ||T1||/||T2|| : 10.6829 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 | 17 | | 0.974766 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008740 | | 5 2 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.004316 | | 5 2 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.004512 | | 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008549 | | 5 2 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.003965 | | 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004784 | | 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.004612 | | 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008549 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003980 | | 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.007107 | | 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.007394 | | 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | -0.005553 | | 5 2 1 1 | 1 7 1 2 | 1 14 | (-) 742 | -0.003874 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004863 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.016659 | | 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004329 | | 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | -0.009084 | | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004034 | | 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.014234 | | 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.007181 | | 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | 0.008658 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.007685 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013118 | | 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.005162 | | 1 2 5 1 | 10 6 1 2 | 54 13 | (-) 738 | 0.004338 | | 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | 0.009855 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.017549 | | 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.005128 | | 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.005437 | | 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.004048 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.004250 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.010134 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.009592 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.015410 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.017630 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.007938 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.008807 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | 0.009896 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | 0.010012 | | 5 1 1 2 | 7 11 2 1 | 21 25 | (-) 1389 | 0.003981 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | -0.004754 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | -0.005081 | | 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.005804 | | 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007426 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.012054 | | 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.005227 | | 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | -0.004744 | | 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006518 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.003909 | | 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.009587 | | 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.016007 | | 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.008091 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008191 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.005899 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.006019 | | 1 1 5 2 | 12 11 1 1 | 56 25 | (-) 1424 | 0.005022 | | 7 4 3 3 | 1 3 1 1 | 37 30 | (-) 1690 | 0.004147 | | 5 6 1 5 | 6 3 2 1 | 20 33 | (-) 1844 | 0.003851 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.014107 | | 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004566 | | 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.013976 | | 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | -0.006491 | | 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | -0.007040 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.004843 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.008580 | | 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.006429 | | 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.003900 | | 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.006706 | | 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008727 | | 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.005217 | | 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.004856 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.005221 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.005232 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005089 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003763 | | 5 1 2 1 | 12 9 1 2 | 28 22 | (-) 3034 | 0.003732 | | 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | 0.003998 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | -0.004610 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.006581 | | 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004738 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005253 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (-) 3073 | -0.004265 | | 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.005386 | | 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006591 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008016 | | 5 1 2 1 | 13 12 1 2 | 29 25 | (+) 3155 | 0.004016 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.010828 | | 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.007964 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.004433 | | 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004623 | | 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004880 | | 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.005526 | | 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.003971 | | 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.006466 | | 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004711 | | 8 2 3 2 | 1 3 1 1 | 31 29 | (-) 3317 | 0.003818 | | 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.006466 | | 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004590 | | 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.005329 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005283 | | 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.005809 | | 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007078 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005089 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003763 | | 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.004141 | | 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005203 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.009484 | | 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004929 | | 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.005334 | | 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.008029 | | 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.006138 | | 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.004254 | | 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004159 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.007506 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.003989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.003728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5338 % Double Excitation Contribution (+/-): 0.8428 % / 3.6234 % ||T1||/||T2|| : 4.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.935180 | | 6 1 | 1 2 | 9 | | 0.199516 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.068552 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.065122 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.114318 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.063448 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.046442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042267 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2491966321 6.7809852994 2 0.4165212089 11.3341186483 3 0.6493711559 17.6702880180 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.018680702983261 @@ 7 2 -108.851356126116130 @@ 7 3 -108.618506179167767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4608 % Double Excitation Contribution : 6.5392 % ||T1||/||T2|| : 3.7805 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 | 9 | | 0.954778 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.090949 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.107737 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.053484 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.129143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193350 Printed all double excitations greater than 0.051144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9636 % Double Excitation Contribution : 3.0364 % ||T1||/||T2|| : 5.6510 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 | 20 | | 0.970925 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.036386 | | 5 1 1 3 | 2 3 1 1 | 2 20 | 1085 | -0.035836 | | 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | -0.041337 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.039982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2261 % Double Excitation Contribution : 20.7739 % ||T1||/||T2|| : 1.9529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.826960 | | 7 1 | 1 2 | 9 | | 0.235740 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.117471 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.213256 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.301576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.178018 Printed all double excitations greater than 0.091157 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2142508798 5.8300630076 2 0.3725743768 10.1382645129 3 0.6372305439 17.3399251604 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.053626455262332 @@ 7 2 -108.895302958301357 @@ 7 3 -108.630646791162306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1885 % Double Excitation Contribution (+/-): 0.5631 % / 1.2484 % ||T1||/||T2|| : 7.3623 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 | 9 | | 0.975218 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.034595 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.032866 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041214 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052408 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030808 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.041057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1314 % Double Excitation Contribution (+/-): 0.2080 % / 0.6606 % ||T1||/||T2|| : 10.6829 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 | 20 | | 0.974766 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008740 | | 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008549 | | 5 3 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.004316 | | 5 3 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004512 | | 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008549 | | 5 3 1 1 | 7 1 2 1 | 21 1 | (-) 21 | 0.003965 | | 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004784 | | 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004612 | | 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003980 | | 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.007107 | | 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.007394 | | 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | -0.005553 | | 5 3 1 1 | 4 7 1 2 | 4 14 | (-) 745 | -0.003874 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004863 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.016659 | | 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004329 | | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004034 | | 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.009084 | | 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.014234 | | 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.007181 | | 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | 0.008658 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.007685 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013118 | | 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.005162 | | 1 3 5 1 | 13 6 1 2 | 57 13 | (-) 741 | 0.004338 | | 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.017630 | | 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.008807 | | 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | 0.010012 | | 5 1 1 3 | 5 3 1 1 | 5 20 | (-) 1088 | 0.003981 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.007506 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.012054 | | 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.005227 | | 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006518 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.003909 | | 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.009587 | | 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.016007 | | 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.008091 | | 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | 0.009855 | | 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | -0.004744 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008191 | | 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.005437 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.017549 | | 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.005128 | | 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.004048 | | 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.006019 | | 7 1 3 3 | 4 3 1 1 | 40 20 | (-) 1123 | 0.005022 | | 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | -0.005081 | | 7 1 3 3 | 4 13 1 1 | 40 30 | (-) 1693 | 0.004147 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.004250 | | 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.009592 | | 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.005804 | | 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007426 | | 5 7 1 5 | 9 3 2 1 | 23 33 | (-) 1847 | 0.003851 | | 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.005329 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005089 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003763 | | 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005283 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.014107 | | 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004566 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.010828 | | 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.004856 | | 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.006466 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.005221 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.005232 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005089 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003763 | | 5 1 3 1 | 11 13 1 2 | 30 26 | (-) 4116 | 0.003732 | | 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | 0.003998 | | 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.005217 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.004433 | | 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.013976 | | 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | -0.006491 | | 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | -0.007040 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | -0.004610 | | 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004623 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.004843 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.008580 | | 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004880 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.005809 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.006706 | | 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.005526 | | 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008727 | | 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.006429 | | 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.003900 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.006581 | | 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004738 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005253 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (-) 4155 | -0.004265 | | 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.005386 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007078 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.007964 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008016 | | 5 2 3 2 | 12 3 1 1 | 31 29 | (+) 4237 | 0.004016 | | 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.006466 | | 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004711 | | 5 2 3 2 | 14 7 1 1 | 33 33 | (-) 4399 | 0.003818 | | 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006591 | | 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.003971 | | 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004590 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.003989 | | 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.007938 | | 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | -0.009896 | | 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.006138 | | 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.004141 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.009484 | | 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.005899 | | 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.008029 | | 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005203 | | 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004929 | | 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | 0.004754 | | 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.005334 | | 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.010134 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.004254 | | 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.015410 | | 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.003728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5338 % Double Excitation Contribution (+/-): 0.8428 % / 3.6234 % ||T1||/||T2|| : 4.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.935180 | | 7 1 | 1 2 | 9 | | 0.199516 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.068552 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.063448 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.114318 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.065122 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.046442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042267 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 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 0.2584645494 7.0331781577 2 0.2902804343 7.8989324271 3 0.8733343629 23.7646368934 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.009412785690060 @@ 8 2 -108.977596900736941 @@ 8 3 -108.394542972137145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2511 % Double Excitation Contribution : 2.7489 % ||T1||/||T2|| : 5.9480 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 | 15 | | 0.692958 | | 7 2 | 1 1 | 7 | | -0.692953 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.042367 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.038867 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.038870 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.042364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6547 % Double Excitation Contribution : 3.3453 % ||T1||/||T2|| : 5.3752 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 | 15 | | 0.691765 | | 7 2 | 1 1 | 7 | | 0.691768 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.038095 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.044763 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.044766 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.038089 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049559 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.036580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3356 % Double Excitation Contribution : 10.6644 % ||T1||/||T2|| : 2.8943 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 | 16 | | 0.663642 | | 7 2 | 2 1 | 8 | | 0.663542 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.108624 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.126386 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.126370 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.108644 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.066958 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.066953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.189035 Printed all double excitations greater than 0.065313 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 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 0.2141075370 5.8261624521 2 0.2546350886 6.9289732304 3 0.8702637907 23.6810823739 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.053769798044954 @@ 8 2 -109.013242246422152 @@ 8 3 -108.397613544321231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2090 % Double Excitation Contribution (+/-): 0.2010 % / 0.5901 % ||T1||/||T2|| : 11.1990 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 | 15 | | 0.698042 | | 7 2 | 1 1 | 7 | | 0.698037 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.018099 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.021319 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.021320 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.018099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9629 % Double Excitation Contribution (+/-): 0.2391 % / 0.7981 % ||T1||/||T2|| : 9.7683 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 | 15 | | 0.698899 | | 7 2 | 1 1 | 7 | | -0.698895 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.024663 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.024667 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.024532 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.024532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0947 % Double Excitation Contribution (+/-): 0.6144 % / 2.2910 % ||T1||/||T2|| : 5.7810 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 | 16 | | 0.689686 | | 7 2 | 2 1 | 8 | | 0.689679 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.048895 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.057900 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.057898 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.048897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034090 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.2678773350637158 Iter. 1: Coupled cluster CCSD energy : -108.8588452168097689 Iter. 2: Coupled cluster CCSD energy : -109.0405546435754189 Iter. 3: Coupled cluster CCSD energy : -109.0466939532463897 Iter. 4: Coupled cluster CCSD energy : -109.0573003845242965 Iter. 5: Coupled cluster CCSD energy : -109.0626577333631388 Iter. 6: Coupled cluster CCSD energy : -109.0646553921578885 Iter. 7: Coupled cluster CCSD energy : -109.0652066690890507 Iter. 8: Coupled cluster CCSD energy : -109.0654302219822398 Iter. 9: Coupled cluster CCSD energy : -109.0654553740556025 Iter. 10: Coupled cluster CCSD energy : -109.0654315210805692 Iter. 11: Coupled cluster CCSD energy : -109.0654467312415647 Iter. 12: Coupled cluster CCSD energy : -109.0654423865030509 Iter. 13: Coupled cluster CCSD energy : -109.0654416000017335 Iter. 14: Coupled cluster CCSD energy : -109.0654411747871961 Iter. 15: Coupled cluster CCSD energy : -109.0654408855917268 Iter. 16: Coupled cluster CCSD energy : -109.0654407288928240 Iter. 17: Coupled cluster CCSD energy : -109.0654406626103707 Iter. 18: Coupled cluster CCSD energy : -109.0654407029954172 Iter. 19: Coupled cluster CCSD energy : -109.0654406722142085 Iter. 20: Coupled cluster CCSD energy : -109.0654406653311668 CCSD energy converged to within 0.10D-07 is -109.065440665331 Final 2-norm of the CC vector function: 2.31498981D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5520349153 Total RSTAR energy: -109.2678773351 Total CCSD energy: -109.0654406653 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2321535180 6.3172185750 2 0.2963913303 8.0652183646 3 0.3634106478 9.8889067632 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.833287147295067 @@ 1 2 -108.769049335057460 @@ 1 3 -108.702030017534412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9304 % Double Excitation Contribution : 99.0696 % ||T1||/||T2|| : 0.0969 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 | 27 | | -0.060975 | | 2 2 | 2 1 | 28 | | 0.021070 | | 3 3 | 1 1 | 34 | | -0.060974 | | 3 3 | 2 1 | 35 | | 0.021070 | | 5 5 | 1 1 | 41 | | 0.023551 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.400426 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.203485 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.400427 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.733625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.019292 Printed all double excitations greater than 0.199067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0250 % Double Excitation Contribution : 99.9750 % ||T1||/||T2|| : 0.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | 0.011190 | | 3 3 | 5 1 | 38 | | 0.011190 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283801 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567589 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283790 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283794 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567589 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.003165 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9415 % Double Excitation Contribution : 95.0585 % ||T1||/||T2|| : 0.2280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.147660 | | 2 2 | 2 1 | 28 | | 0.049084 | | 3 3 | 1 1 | 34 | | 0.147661 | | 3 3 | 2 1 | 35 | | -0.049080 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.220167 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.220169 | | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.611212 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.611216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.044459 Printed all double excitations greater than 0.194996 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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 0.4148202204 11.2878323965 2 0.4245240560 11.5518871947 3 0.5376649094 14.6306064272 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.650620444891274 @@ 1 2 -108.640916609312910 @@ 1 3 -108.527775755883539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5375 % Double Excitation Contribution (+/-): 3.3938 % / 87.0687 % ||T1||/||T2|| : 0.3247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.298435 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.632798 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.632798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.061766 Printed all double excitations greater than 0.190224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0119 % Double Excitation Contribution (+/-): 65.2388 % / 32.7493 % ||T1||/||T2|| : 0.1433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.050926 | | 1 1 | 2 2 | 15 | | -0.031587 | | 2 2 | 1 1 | 27 | | 0.044469 | | 3 3 | 1 1 | 34 | | 0.044469 | | 5 5 | 1 1 | 41 | | 0.101413 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.254925 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.316296 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.254925 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.316296 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.712654 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.228387 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.228387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.028369 Printed all double excitations greater than 0.197978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5996 % Double Excitation Contribution (+/-): 0.9336 % / 4.4668 % ||T1||/||T2|| : 4.1854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.199524 | | 5 5 | 1 1 | 41 | | 0.928176 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.070510 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.075155 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.070510 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.075155 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.076278 | | 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.067067 | | 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.067067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194525 Printed all double excitations greater than 0.046477 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.3375259257 9.1845476455 2 0.3798050261 10.3350204887 3 0.4306513155 11.7186184066 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.727914739615869 @@ 2 2 -108.685635639281145 @@ 2 3 -108.634789349832815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5976 % Double Excitation Contribution : 84.4024 % ||T1||/||T2|| : 0.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.091383 | | 6 5 | 1 1 | 31 | | 0.377431 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.689583 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.191890 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.526462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.078988 Printed all double excitations greater than 0.183742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0304 % Double Excitation Contribution : 99.9696 % ||T1||/||T2|| : 0.0175 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 | 17 | | 0.007870 | | 1 2 | 8 1 | 22 | | 0.006608 | | 2 1 | 5 2 | 12 | | 0.009538 | | 4 3 | 1 1 | 28 | | 0.007867 | | 4 3 | 2 1 | 29 | | 0.006608 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.476125 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.476114 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.476113 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.476114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.003490 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5261 % Double Excitation Contribution : 93.4739 % ||T1||/||T2|| : 0.2642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.244068 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.331476 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.803271 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.311265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.051092 Printed all double excitations greater than 0.193364 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.3004523207 8.1757235354 2 0.3499587977 9.5228633019 3 0.3955647639 10.7638647693 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.764988344627341 @@ 2 2 -108.715481867628327 @@ 2 3 -108.669875901470022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7800 % Double Excitation Contribution (+/-): 5.0670 % / 93.1531 % ||T1||/||T2|| : 0.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.120576 | | 2 1 | 2 2 | 9 | | -0.038656 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.627999 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.214953 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.662776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.026683 Printed all double excitations greater than 0.198212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.6643 % Double Excitation Contribution (+/-): 14.5098 % / 29.8259 % ||T1||/||T2|| : 1.1205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.735600 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.196768 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.372955 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.411648 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.251427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.149217 Printed all double excitations greater than 0.133170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1872 % Double Excitation Contribution (+/-): 8.6641 % / 15.1487 % ||T1||/||T2|| : 1.7887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.860810 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.112005 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.281583 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.199834 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.241358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.174571 Printed all double excitations greater than 0.097597 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.3375258416 9.1845453555 2 0.3798049835 10.3350193313 3 0.4306513013 11.7186180188 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.727914823768657 @@ 3 2 -108.685635681816166 @@ 3 3 -108.634789364080746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5976 % Double Excitation Contribution : 84.4024 % ||T1||/||T2|| : 0.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.091383 | | 7 5 | 1 1 | 31 | | 0.377430 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.191890 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.689583 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.526463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.078987 Printed all double excitations greater than 0.183742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0304 % Double Excitation Contribution : 99.9696 % ||T1||/||T2|| : 0.0175 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 | 20 | | 0.007868 | | 1 3 | 8 1 | 25 | | 0.006608 | | 3 1 | 5 2 | 12 | | -0.009539 | | 4 2 | 1 1 | 15 | | -0.007868 | | 4 2 | 2 1 | 16 | | -0.006608 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.476116 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.476110 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.476115 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.476119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.003490 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5261 % Double Excitation Contribution : 93.4739 % ||T1||/||T2|| : 0.2642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.244069 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.331476 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.311264 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.803271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.051092 Printed all double excitations greater than 0.193364 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.3004523211 8.1757235461 2 0.3499587955 9.5228632410 3 0.3955645836 10.7638598642 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.764988344234439 @@ 3 2 -108.715481869867403 @@ 3 3 -108.669876081730578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7800 % Double Excitation Contribution (+/-): 5.0670 % / 93.1531 % ||T1||/||T2|| : 0.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.120576 | | 3 1 | 2 2 | 9 | | 0.038655 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.627978 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.214953 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.662796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.026683 Printed all double excitations greater than 0.198212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.6643 % Double Excitation Contribution (+/-): 14.5098 % / 29.8259 % ||T1||/||T2|| : 1.1205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.735600 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.411633 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.196783 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.372955 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.251443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.149217 Printed all double excitations greater than 0.133170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1877 % Double Excitation Contribution (+/-): 8.6642 % / 15.1481 % ||T1||/||T2|| : 1.7887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.860812 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.199608 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.111779 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.281585 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.241573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.174571 Printed all double excitations greater than 0.097596 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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 0.2963911825 8.0652143431 2 0.3634142723 9.8890053903 3 0.3739273729 10.1750814110 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.769049482844224 @@ 4 2 -108.702026393053899 @@ 4 3 -108.691513292417284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0189 % Double Excitation Contribution : 99.9811 % ||T1||/||T2|| : 0.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009732 | | 3 2 | 5 1 | 11 | | 0.009732 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493536 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493536 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493536 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.002753 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7489 % Double Excitation Contribution : 97.2511 % ||T1||/||T2|| : 0.1681 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 | 14 | | -0.110132 | | 2 3 | 2 1 | 15 | | 0.036610 | | 3 2 | 1 1 | 7 | | -0.110132 | | 3 2 | 2 1 | 8 | | 0.036610 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.208153 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.475724 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.435990 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.475724 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.435990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.033160 Printed all double excitations greater than 0.197232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0135 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 | 14 | | -0.007508 | | 2 3 | 5 1 | 18 | | -0.005101 | | 3 2 | 1 1 | 7 | | -0.007508 | | 3 2 | 5 1 | 11 | | -0.005101 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.468608 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.517561 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.468607 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.517561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.002693 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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 0.2317343457 6.3058123153 2 0.2927012743 7.9648068331 3 0.3889470575 10.5837878189 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.833706319637145 @@ 4 2 -108.772739391055239 @@ 4 3 -108.676493607832782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1793 % Double Excitation Contribution (+/-): 0.0657 % / 99.7550 % ||T1||/||T2|| : 0.0424 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 | 14 | | 0.027055 | | 2 3 | 5 1 | 18 | | 0.009470 | | 3 2 | 1 1 | 7 | | 0.027055 | | 3 2 | 5 1 | 11 | | 0.009470 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.489236 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487110 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.489236 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.008469 Printed all double excitations greater than 0.199821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6134 % Double Excitation Contribution (+/-): 0.1481 % / 99.2385 % ||T1||/||T2|| : 0.0786 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 | 14 | | -0.053428 | | 3 2 | 1 1 | 7 | | 0.053428 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.493069 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.482629 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.493069 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.482629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.015663 Printed all double excitations greater than 0.199386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9954 % Double Excitation Contribution (+/-): 10.0449 % / 83.9597 % ||T1||/||T2|| : 0.2525 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 | 14 | | 0.162069 | | 2 3 | 2 1 | 15 | | -0.056690 | | 3 2 | 1 1 | 7 | | -0.162069 | | 3 2 | 2 1 | 8 | | 0.056690 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.274467 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.403358 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.206092 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.410933 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.403358 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.206089 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.410933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.048971 Printed all double excitations greater than 0.193912 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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 0.1821319129 4.9560614594 2 0.2711035849 7.3771038101 3 0.5641058200 15.3501002021 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.883308752410016 @@ 5 2 -108.794337080404148 @@ 5 3 -108.501334845368334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6568 % Double Excitation Contribution : 5.3432 % ||T1||/||T2|| : 4.2090 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 | 29 | | -0.683235 | | 7 3 | 1 1 | 37 | | 0.683235 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.093588 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.093588 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.063146 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.063146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.194583 Printed all double excitations greater than 0.046231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9735 % Double Excitation Contribution : 5.0265 % ||T1||/||T2|| : 4.3468 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 | 15 | | 0.711046 | | 6 2 | 1 1 | 29 | | -0.456858 | | 7 3 | 1 1 | 37 | | -0.456858 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.070507 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.056146 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.056146 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.045947 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.045947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194909 Printed all double excitations greater than 0.044840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2719 % Double Excitation Contribution : 8.7281 % ||T1||/||T2|| : 3.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.299734 | | 5 1 | 1 2 | 15 | | 0.616929 | | 5 1 | 2 2 | 16 | | 0.322353 | | 6 2 | 1 1 | 29 | | 0.373658 | | 7 3 | 1 1 | 37 | | 0.373658 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.112083 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.089239 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.089239 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.100099 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.100099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.191073 Printed all double excitations greater than 0.059087 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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 0.0154796804 0.4212235312 2 0.0968402182 2.6351563844 3 0.2561802451 6.9710190766 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.049960984917234 @@ 5 2 -108.968600447131934 @@ 5 3 -108.809260420225201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4398 % Double Excitation Contribution (+/-): 0.1564 % / 0.4038 % ||T1||/||T2|| : 13.3232 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 | 29 | | 0.691121 | | 7 3 | 1 1 | 37 | | 0.691121 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005127 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003699 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005127 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.003699 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008962 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006277 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005682 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003010 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008962 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006277 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005682 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003010 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005072 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003807 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003845 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003188 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005749 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004790 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004280 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003277 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003919 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.006639 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003919 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003807 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004790 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004280 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003277 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003314 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003821 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003194 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.008791 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005072 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006438 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008753 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003790 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.006639 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003845 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005749 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003188 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004508 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004508 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003020 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003020 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008314 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003450 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004026 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004026 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005661 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011727 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006367 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004169 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011727 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004169 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003584 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003433 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003108 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003503 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007297 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004953 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003003 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006615 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004615 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004379 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012159 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011984 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003124 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012159 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003003 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007944 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004379 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004599 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008314 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011727 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003503 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004026 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005661 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004169 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003450 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011727 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006367 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004169 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003433 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003108 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003584 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004026 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003003 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012159 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007297 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006615 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004953 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003003 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007944 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004379 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011984 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012159 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004615 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004379 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003124 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004599 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008791 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006438 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008753 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003790 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003314 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003821 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3039 % Double Excitation Contribution (+/-): 0.0842 % / 0.6118 % ||T1||/||T2|| : 11.9443 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 | 29 | | 0.698216 | | 7 3 | 1 1 | 37 | | -0.698216 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.023219 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.023219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0159 % Double Excitation Contribution (+/-): 0.1512 % / 0.8329 % ||T1||/||T2|| : 10.0310 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 | 15 | | 0.961693 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.029608 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.029608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019840 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.1790579871 4.8724156821 2 0.3111416914 8.4665961079 3 0.5554942742 15.1157681227 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.886382678260091 @@ 6 2 -108.754298973949247 @@ 6 3 -108.509946391094644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5485 % Double Excitation Contribution : 5.4515 % ||T1||/||T2|| : 4.1646 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 | 9 | | 0.964136 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067181 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.111496 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.062040 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.049423 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.047775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194472 Printed all double excitations greater than 0.046697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8126 % Double Excitation Contribution : 4.1874 % ||T1||/||T2|| : 4.7834 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 | 17 | | 0.961612 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.044683 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.050724 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5323 % Double Excitation Contribution : 45.4677 % ||T1||/||T2|| : 1.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.711912 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.492459 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.182355 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.318699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.147692 Printed all double excitations greater than 0.134860 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.1332703136 3.6264697084 2 0.2625769512 7.1450823043 3 0.5698069362 15.5052354676 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.932170351686921 @@ 6 2 -108.802863714113784 @@ 6 3 -108.495633729089093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8564 % Double Excitation Contribution (+/-): 0.1391 % / 1.0045 % ||T1||/||T2|| : 9.2974 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 | 9 | | 0.979461 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026193 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.036655 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0545 % Double Excitation Contribution (+/-): 0.1085 % / 0.8370 % ||T1||/||T2|| : 10.2354 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 | 17 | | 0.969987 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021942 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.020548 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.020697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5865 % Double Excitation Contribution (+/-): 0.1831 % / 11.2304 % ||T1||/||T2|| : 2.7860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.921265 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.078288 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.132290 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.074928 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.235569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.188241 Printed all double excitations greater than 0.067568 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.1790579871 4.8724156821 2 0.3111416914 8.4665961079 3 0.5554942742 15.1157681227 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.886382678260091 @@ 7 2 -108.754298973949247 @@ 7 3 -108.509946391094658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5485 % Double Excitation Contribution : 5.4515 % ||T1||/||T2|| : 4.1646 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 | 9 | | 0.964136 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067181 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.062040 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.049423 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.111496 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.047775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194472 Printed all double excitations greater than 0.046697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8126 % Double Excitation Contribution : 4.1874 % ||T1||/||T2|| : 4.7834 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 | 20 | | 0.961612 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.044683 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.050724 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5323 % Double Excitation Contribution : 45.4677 % ||T1||/||T2|| : 1.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.711912 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.182355 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.492459 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.318699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.147692 Printed all double excitations greater than 0.134860 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.1332703136 3.6264697084 2 0.2625769512 7.1450823043 3 0.5698069362 15.5052354676 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.932170351686935 @@ 7 2 -108.802863714113784 @@ 7 3 -108.495633729089093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8564 % Double Excitation Contribution (+/-): 0.1391 % / 1.0045 % ||T1||/||T2|| : 9.2974 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 | 9 | | 0.979461 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.036655 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030414 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0545 % Double Excitation Contribution (+/-): 0.1085 % / 0.8370 % ||T1||/||T2|| : 10.2354 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 | 20 | | 0.969987 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021942 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.020548 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.020697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5865 % Double Excitation Contribution (+/-): 0.1831 % / 11.2304 % ||T1||/||T2|| : 2.7860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.921265 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.132290 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.078288 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.074928 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.235569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.188241 Printed all double excitations greater than 0.067568 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 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 0.1584276739 4.3110363040 2 0.1821319497 4.9560624595 3 0.7987119720 21.7340583427 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.907012991429255 @@ 8 2 -108.883308715655346 @@ 8 3 -108.266728693350075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3692 % Double Excitation Contribution : 3.6308 % ||T1||/||T2|| : 5.1519 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 | 15 | | 0.689031 | | 7 2 | 1 1 | 7 | | -0.689031 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.045945 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.039019 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.039019 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.045945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6569 % Double Excitation Contribution : 5.3431 % ||T1||/||T2|| : 4.2090 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 | 15 | | 0.683236 | | 7 2 | 1 1 | 7 | | 0.683236 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.047430 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.052555 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.052555 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.047430 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.063145 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.063145 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.050611 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.050611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194584 Printed all double excitations greater than 0.046230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8458 % Double Excitation Contribution : 24.1542 % ||T1||/||T2|| : 1.7720 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 | 16 | | 0.609835 | | 7 2 | 2 1 | 8 | | 0.609819 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.162090 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.137204 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.137201 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.162094 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.110149 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.177055 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.177058 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.110151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.174179 Printed all double excitations greater than 0.098294 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 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 0.0968402709 2.6351578171 2 0.1381169633 3.7583537543 3 0.7204933258 19.6056207102 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.968600394481030 @@ 8 2 -108.927323702030620 @@ 8 3 -108.344947339490815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3039 % Double Excitation Contribution (+/-): 0.0842 % / 0.6118 % ||T1||/||T2|| : 11.9444 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 | 15 | | 0.698215 | | 7 2 | 1 1 | 7 | | 0.698215 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.017577 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.017577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8663 % Double Excitation Contribution (+/-): 0.0983 % / 1.0354 % ||T1||/||T2|| : 9.3384 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 | 15 | | 0.697931 | | 7 2 | 1 1 | 7 | | -0.697931 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.023684 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.023684 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.031059 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.031059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7112 % Double Excitation Contribution (+/-): 0.8326 % / 95.4562 % ||T1||/||T2|| : 0.1963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.049882 | | 6 3 | 2 1 | 16 | | -0.060523 | | 7 2 | 2 1 | 8 | | -0.060522 | | 8 1 | 1 2 | 4 | | -0.160262 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.664683 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.664684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.038529 Printed all double excitations greater than 0.196254 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.0654406653311668 Iter. 1: Coupled cluster CC3 energy : -109.1521302699929805 Iter. 2: Coupled cluster CC3 energy : -109.1214962347452229 Iter. 3: Coupled cluster CC3 energy : -109.1241091574327697 Iter. 4: Coupled cluster CC3 energy : -109.1262792908572692 Iter. 5: Coupled cluster CC3 energy : -109.1273511681879143 Iter. 6: Coupled cluster CC3 energy : -109.1282632720721182 Iter. 7: Coupled cluster CC3 energy : -109.1287866513031872 Iter. 8: Coupled cluster CC3 energy : -109.1288483905023270 Iter. 9: Coupled cluster CC3 energy : -109.1288579908503920 Iter. 10: Coupled cluster CC3 energy : -109.1288528072019659 Iter. 11: Coupled cluster CC3 energy : -109.1288569911016992 Iter. 12: Coupled cluster CC3 energy : -109.1288578557750100 Iter. 13: Coupled cluster CC3 energy : -109.1288590995144574 Iter. 14: Coupled cluster CC3 energy : -109.1288598004769597 Iter. 15: Coupled cluster CC3 energy : -109.1288600612427473 Iter. 16: Coupled cluster CC3 energy : -109.1288601671535901 Iter. 17: Coupled cluster CC3 energy : -109.1288601670633227 CC3 energy converged to within 0.10D-07 is -109.128860167063 Final 2-norm of the CC vector function: 3.41416889D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5520349153 Total RSTAR energy: -109.0654406653 Total CC3 energy: -109.1288601671 +--------------------------------------------+ ! 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: 6915 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= 0.363411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1696738979 4.6170616256 2 0.2452091651 6.6724808024 3 0.2982139862 8.1148153546 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.959186269184642 @@ 1 2 -108.883651001998828 @@ 1 3 -108.830646180889232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6777 % Double Excitation Contribution : 99.3223 % ||T1||/||T2|| : 0.0826 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 | 27 | | -0.052439 | | 2 2 | 2 1 | 28 | | 0.018821 | | 3 3 | 1 1 | 34 | | -0.052439 | | 3 3 | 2 1 | 35 | | 0.018821 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402070 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223457 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402070 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.715194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.016464 Printed all double excitations greater than 0.199321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | 0.010967 | | 3 3 | 5 1 | 38 | | 0.010967 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283518 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567044 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283518 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283521 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567049 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.003102 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3445 % Double Excitation Contribution : 98.6555 % ||T1||/||T2|| : 0.1167 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 | 27 | | -0.074956 | | 2 2 | 2 1 | 28 | | 0.028235 | | 3 3 | 1 1 | 34 | | 0.074956 | | 3 3 | 2 1 | 35 | | -0.028235 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.509750 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.509748 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.199450 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.199449 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.354262 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.354265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.023190 Printed all double excitations greater than 0.198651 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= 0.298214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171973 4.679631 2 0.247302 6.729434 3 0.300950 8.189278 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= 0.300950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171878 4.677051 2 0.247216 6.727096 3 0.300842 8.186318 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= 0.300842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171882 4.677153 2 0.247220 6.727189 3 0.300846 8.186434 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.828014228421452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6909 % Double Excitation Contribution : 99.3091 % ||T1||/||T2|| : 0.0834 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 | 27 | | -0.053006 | | 2 2 | 2 1 | 28 | | 0.018963 | | 3 3 | 1 1 | 34 | | -0.053006 | | 3 3 | 2 1 | 35 | | 0.018963 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402230 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223306 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402230 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.715134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.016624 Printed all double excitations greater than 0.199308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | 0.010976 | | 3 3 | 5 1 | 38 | | 0.010976 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283520 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567037 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283520 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283519 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567036 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.003105 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4414 % Double Excitation Contribution : 98.5586 % ||T1||/||T2|| : 0.1209 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 | 27 | | -0.077814 | | 2 2 | 2 1 | 28 | | 0.028981 | | 3 3 | 1 1 | 34 | | 0.077814 | | 3 3 | 2 1 | 35 | | -0.028981 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.515469 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.515470 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.345321 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.345320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8853 Printed all single excitations greater than 0.024012 Printed all double excitations greater than 0.198553 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= 0.247220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173707 4.726816 2 0.248869 6.772060 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= 0.248869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173652 4.725322 2 0.248819 6.770704 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.880041373062653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7011 % Double Excitation Contribution : 99.2989 % ||T1||/||T2|| : 0.0840 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 | 27 | | -0.053432 | | 2 2 | 2 1 | 28 | | 0.019071 | | 3 3 | 1 1 | 34 | | -0.053432 | | 3 3 | 2 1 | 35 | | 0.019071 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402354 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223196 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402354 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.715073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.016746 Printed all double excitations greater than 0.199298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | 0.010982 | | 3 3 | 5 1 | 38 | | 0.010982 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283518 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567033 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283518 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283517 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567032 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.003106 Printed all double excitations greater than 0.199976 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176070 4.791105 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175994 4.789027 Converged root to diff. 0.000076 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.952866666459840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7148 % Double Excitation Contribution : 99.2852 % ||T1||/||T2|| : 0.0849 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 | 27 | | -0.053996 | | 2 2 | 2 1 | 28 | | 0.019219 | | 3 3 | 1 1 | 34 | | -0.053996 | | 3 3 | 2 1 | 35 | | 0.019219 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402552 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223025 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402552 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.714993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.016909 Printed all double excitations greater than 0.199284 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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= 0.537665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3226080640 8.7786119779 2 0.3415490837 9.2940233429 3 0.5193320664 14.1317443907 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.806252103095176 @@ 1 2 -108.787311083372913 @@ 1 3 -108.609528100686489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3199 % Double Excitation Contribution (+/-): 3.7529 % / 90.9272 % ||T1||/||T2|| : 0.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.222708 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.647238 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.647238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.046130 Printed all double excitations greater than 0.194607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2394 % Double Excitation Contribution (+/-): 63.8552 % / 34.9054 % ||T1||/||T2|| : 0.1120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.035186 | | 1 1 | 2 2 | 15 | | -0.022909 | | 1 1 | 4 2 | 17 | | -0.025764 | | 5 5 | 1 1 | 41 | | 0.089823 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.279564 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.354255 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.279564 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.354255 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.680973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.022265 Printed all double excitations greater than 0.198757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7052 % Double Excitation Contribution (+/-): 5.8395 % / 14.4553 % ||T1||/||T2|| : 1.9818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.216571 | | 5 5 | 1 1 | 41 | | 0.831197 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.112438 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.213576 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.112438 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.213576 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.195035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.178556 Printed all double excitations greater than 0.090099 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= 0.519332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323496 8.802773 2 0.342560 9.321532 3 0.519823 14.145093 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= 0.519823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323473 8.802145 2 0.342533 9.320801 3 0.519824 14.145124 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.609036406229691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3168 % Double Excitation Contribution (+/-): 3.6338 % / 91.0494 % ||T1||/||T2|| : 0.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.222577 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.647857 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.647857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.046116 Printed all double excitations greater than 0.194611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2602 % Double Excitation Contribution (+/-): 63.9813 % / 34.7585 % ||T1||/||T2|| : 0.1130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.035290 | | 1 1 | 2 2 | 15 | | -0.023066 | | 1 1 | 4 2 | 17 | | -0.025677 | | 5 5 | 1 1 | 41 | | 0.091189 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.279766 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.354585 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.279766 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.354585 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.681733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.022452 Printed all double excitations greater than 0.198736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2443 % Double Excitation Contribution (+/-): 5.6023 % / 14.1534 % ||T1||/||T2|| : 2.0154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.216893 | | 5 5 | 1 1 | 41 | | 0.834461 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.111556 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.210570 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.111555 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.210570 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.192054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.179158 Printed all double excitations greater than 0.088895 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= 0.342533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331296 9.015013 2 0.351448 9.563394 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= 0.351448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330933 9.005140 2 0.351034 9.552111 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= 0.351034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330949 9.005585 2 0.351053 9.552628 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.777807543677937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3014 % Double Excitation Contribution (+/-): 2.7724 % / 91.9263 % ||T1||/||T2|| : 0.2366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.221765 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.652255 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.652255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.046049 Printed all double excitations greater than 0.194626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4535 % Double Excitation Contribution (+/-): 64.8879 % / 33.6585 % ||T1||/||T2|| : 0.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.036285 | | 1 1 | 2 2 | 15 | | -0.024299 | | 1 1 | 4 2 | 17 | | -0.024980 | | 5 5 | 1 1 | 41 | | 0.102356 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.281161 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.356915 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.281161 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.356916 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.687239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.024112 Printed all double excitations greater than 0.198541 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331765 9.027782 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331733 9.026922 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.797126871451923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3012 % Double Excitation Contribution (+/-): 2.6907 % / 92.0081 % ||T1||/||T2|| : 0.2366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.221723 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.652658 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.652666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.046049 Printed all double excitations greater than 0.194627 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.430651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2559883399 6.9657970707 2 0.3042270002 8.2784377889 3 0.3512209707 9.5572087765 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.872871827146881 @@ 2 2 -108.824633166884851 @@ 2 3 -108.777639196355693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5302 % Double Excitation Contribution : 93.4698 % ||T1||/||T2|| : 0.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.071533 | | 6 5 | 1 1 | 31 | | 0.239535 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713944 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.227541 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.567217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.051108 Printed all double excitations greater than 0.193360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0271 % Double Excitation Contribution : 99.9729 % ||T1||/||T2|| : 0.0165 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 | 17 | | 0.007449 | | 1 2 | 8 1 | 22 | | 0.005652 | | 2 1 | 5 2 | 12 | | 0.009547 | | 4 3 | 1 1 | 28 | | 0.007449 | | 4 3 | 2 1 | 29 | | 0.005652 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.488030 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.488030 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.488030 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.488030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.003290 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9463 % Double Excitation Contribution : 99.0537 % ||T1||/||T2|| : 0.0977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.036069 | | 6 5 | 1 1 | 31 | | -0.084552 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.430019 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.825983 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.225969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.019455 Printed all double excitations greater than 0.199051 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= 0.351221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259922 7.072844 2 0.307975 8.380433 3 0.355056 9.661556 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= 0.355056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259742 7.067934 2 0.307801 8.375679 3 0.354878 9.656709 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= 0.354878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259751 7.068180 2 0.307809 8.375901 3 0.354886 9.656934 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.773974363997254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7710 % Double Excitation Contribution : 93.2290 % ||T1||/||T2|| : 0.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.072785 | | 6 5 | 1 1 | 31 | | 0.244034 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713555 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.226460 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.566178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.052042 Printed all double excitations greater than 0.193110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||T1||/||T2|| : 0.0165 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 | 17 | | 0.007461 | | 1 2 | 8 1 | 22 | | 0.005688 | | 2 1 | 5 2 | 12 | | 0.009551 | | 4 3 | 1 1 | 28 | | 0.007461 | | 4 3 | 2 1 | 29 | | 0.005688 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487701 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487701 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.487701 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.487701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.003297 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0093 % Double Excitation Contribution : 98.9907 % ||T1||/||T2|| : 0.1010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.036525 | | 6 5 | 1 1 | 31 | | -0.087768 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.427324 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.826180 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.228042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.020092 Printed all double excitations greater than 0.198988 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= 0.307809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261942 7.127795 2 0.309908 8.433020 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= 0.309908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261847 7.125221 2 0.309816 8.430518 Converged root to diff. 0.000092 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.819044310862267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9082 % Double Excitation Contribution : 93.0918 % ||T1||/||T2|| : 0.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.073463 | | 6 5 | 1 1 | 31 | | 0.246566 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713273 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.225902 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.565603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.052567 Printed all double excitations greater than 0.192968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0273 % Double Excitation Contribution : 99.9727 % ||T1||/||T2|| : 0.0165 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 | 17 | | 0.007474 | | 1 2 | 8 1 | 22 | | 0.005708 | | 2 1 | 5 2 | 12 | | 0.009555 | | 4 3 | 1 1 | 28 | | 0.007474 | | 4 3 | 2 1 | 29 | | 0.005708 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487524 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487524 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.487524 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.487524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.003302 Printed all double excitations greater than 0.199973 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263990 7.183525 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263897 7.181013 Converged root to diff. 0.000092 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.864962797987928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0411 % Double Excitation Contribution : 92.9589 % ||T1||/||T2|| : 0.2752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.074122 | | 6 5 | 1 1 | 31 | | 0.248992 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713068 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.225342 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.564978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.053070 Printed all double excitations greater than 0.192830 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.395565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159534677 5.8763927810 2 0.2678157745 7.2876379366 3 0.2878100122 7.8317088216 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.912906699365863 @@ 2 2 -108.861044392593428 @@ 2 3 -108.841050154858422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9200 % Double Excitation Contribution (+/-): 3.8520 % / 94.2280 % ||T1||/||T2|| : 0.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.101168 | | 2 1 | 2 2 | 9 | | -0.038237 | | 6 5 | 1 1 | 31 | | -0.080180 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640629 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.665238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.027713 Printed all double excitations greater than 0.198071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5414 % Double Excitation Contribution (+/-): 33.5219 % / 52.9367 % ||T1||/||T2|| : 0.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.361443 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.208120 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.568633 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.580198 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.350696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.073597 Printed all double excitations greater than 0.185966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1690 % Double Excitation Contribution (+/-): 0.1358 % / 99.6952 % ||T1||/||T2|| : 0.0411 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 | 17 | | -0.023392 | | 1 2 | 8 1 | 22 | | -0.009476 | | 2 1 | 5 2 | 12 | | 0.018789 | | 4 3 | 1 1 | 28 | | -0.023393 | | 4 3 | 2 1 | 29 | | -0.009477 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490560 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.490569 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490569 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.490560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.008222 Printed all double excitations greater than 0.199831 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= 0.287810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221118 6.016926 2 0.273777 7.449860 3 0.292975 7.972258 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= 0.292975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220883 6.010540 2 0.273514 7.442693 3 0.292740 7.965866 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= 0.292740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220894 6.010833 2 0.273525 7.442984 3 0.292751 7.966158 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.836109235942629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8483 % Double Excitation Contribution (+/-): 3.8878 % / 94.2639 % ||T1||/||T2|| : 0.1372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.103116 | | 2 1 | 2 2 | 9 | | -0.038276 | | 6 5 | 1 1 | 31 | | -0.072686 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640870 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.664807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.027191 Printed all double excitations greater than 0.198143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4010 % Double Excitation Contribution (+/-): 33.1012 % / 52.4978 % ||T1||/||T2|| : 0.4102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.372738 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.209094 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.565056 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.577571 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.348430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.075897 Printed all double excitations greater than 0.185039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1714 % Double Excitation Contribution (+/-): 0.1354 % / 99.6931 % ||T1||/||T2|| : 0.0414 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 | 17 | | -0.023625 | | 1 2 | 8 1 | 22 | | -0.009508 | | 2 1 | 5 2 | 12 | | 0.018814 | | 4 3 | 1 1 | 28 | | -0.023625 | | 4 3 | 2 1 | 29 | | -0.009508 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490433 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.490435 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490436 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.490434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.008281 Printed all double excitations greater than 0.199828 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= 0.273525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221764 6.034517 2 0.274517 7.469985 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= 0.274517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221720 6.033301 2 0.274473 7.468781 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.854387492961436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8396 % Double Excitation Contribution (+/-): 3.8939 % / 94.2665 % ||T1||/||T2|| : 0.1369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.103473 | | 2 1 | 2 2 | 9 | | -0.038288 | | 6 5 | 1 1 | 31 | | -0.071529 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640899 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.664724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.027126 Printed all double excitations greater than 0.198152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5407 % Double Excitation Contribution (+/-): 33.0341 % / 52.4253 % ||T1||/||T2|| : 0.4125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.374538 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.209239 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.564481 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.577127 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.348096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.076264 Printed all double excitations greater than 0.184888 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224034 6.096276 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223935 6.093580 Converged root to diff. 0.000099 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.904925199616528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8135 % Double Excitation Contribution (+/-): 3.9056 % / 94.2810 % ||T1||/||T2|| : 0.1359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.104303 | | 2 1 | 2 2 | 9 | | -0.038310 | | 6 5 | 1 1 | 31 | | -0.068325 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640999 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.664521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.026933 Printed all double excitations greater than 0.198178 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.430651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2559883407 6.9657970933 2 0.3042270009 8.2784378083 3 0.3512209714 9.5572087961 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.872871826316057 @@ 3 2 -108.824633166172703 @@ 3 3 -108.777639195637278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5302 % Double Excitation Contribution : 93.4698 % ||T1||/||T2|| : 0.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.071533 | | 7 5 | 1 1 | 31 | | 0.239535 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.227541 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713944 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.567217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.051108 Printed all double excitations greater than 0.193360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0271 % Double Excitation Contribution : 99.9729 % ||T1||/||T2|| : 0.0165 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 | 20 | | 0.007449 | | 1 3 | 8 1 | 25 | | 0.005652 | | 3 1 | 5 2 | 12 | | -0.009547 | | 4 2 | 1 1 | 15 | | -0.007449 | | 4 2 | 2 1 | 16 | | -0.005652 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.488030 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.488030 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.488030 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.488030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.003290 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9463 % Double Excitation Contribution : 99.0537 % ||T1||/||T2|| : 0.0977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.036069 | | 7 5 | 1 1 | 31 | | -0.084552 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.430019 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.225969 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.825983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.019455 Printed all double excitations greater than 0.199051 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= 0.351221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259922 7.072844 2 0.307975 8.380433 3 0.355056 9.661556 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= 0.355056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259742 7.067934 2 0.307801 8.375679 3 0.354878 9.656709 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= 0.354878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259751 7.068180 2 0.307809 8.375901 3 0.354886 9.656934 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.773974363999741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7710 % Double Excitation Contribution : 93.2290 % ||T1||/||T2|| : 0.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.072785 | | 7 5 | 1 1 | 31 | | 0.244034 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.226460 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713555 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.566178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.052042 Printed all double excitations greater than 0.193110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||T1||/||T2|| : 0.0165 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 | 20 | | 0.007461 | | 1 3 | 8 1 | 25 | | 0.005688 | | 3 1 | 5 2 | 12 | | -0.009551 | | 4 2 | 1 1 | 15 | | -0.007461 | | 4 2 | 2 1 | 16 | | -0.005688 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487701 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487701 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.487701 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.487701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.003297 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0093 % Double Excitation Contribution : 98.9907 % ||T1||/||T2|| : 0.1010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.036525 | | 7 5 | 1 1 | 31 | | -0.087768 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.427324 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.228042 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.826180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.020092 Printed all double excitations greater than 0.198988 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= 0.307809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261942 7.127795 2 0.309908 8.433020 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= 0.309908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261847 7.125221 2 0.309816 8.430518 Converged root to diff. 0.000092 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.819044310862225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9082 % Double Excitation Contribution : 93.0918 % ||T1||/||T2|| : 0.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.073463 | | 7 5 | 1 1 | 31 | | 0.246566 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.225902 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713273 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.565603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.052567 Printed all double excitations greater than 0.192968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0273 % Double Excitation Contribution : 99.9727 % ||T1||/||T2|| : 0.0165 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 | 20 | | 0.007474 | | 1 3 | 8 1 | 25 | | 0.005708 | | 3 1 | 5 2 | 12 | | -0.009555 | | 4 2 | 1 1 | 15 | | -0.007474 | | 4 2 | 2 1 | 16 | | -0.005708 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487524 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487524 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.487524 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.487524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.003302 Printed all double excitations greater than 0.199973 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263990 7.183525 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263897 7.181013 Converged root to diff. 0.000092 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.864962797987928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0411 % Double Excitation Contribution : 92.9589 % ||T1||/||T2|| : 0.2752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.074122 | | 7 5 | 1 1 | 31 | | 0.248992 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.225342 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713068 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.564978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.053070 Printed all double excitations greater than 0.192830 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.395565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159534577 5.8763925077 2 0.2678157496 7.2876372598 3 0.3309632916 9.0059692867 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.912906709407878 @@ 3 2 -108.861044417465223 @@ 3 3 -108.797896875478472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9200 % Double Excitation Contribution (+/-): 3.8520 % / 94.2280 % ||T1||/||T2|| : 0.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.101168 | | 3 1 | 2 2 | 9 | | 0.038237 | | 7 5 | 1 1 | 31 | | 0.080181 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.640629 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.665238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.027713 Printed all double excitations greater than 0.198071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5413 % Double Excitation Contribution (+/-): 33.5219 % / 52.9368 % ||T1||/||T2|| : 0.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.361442 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.580198 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.208119 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.568634 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.350696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.073597 Printed all double excitations greater than 0.185966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0436 % Double Excitation Contribution (+/-): 0.7923 % / 97.1641 % ||T1||/||T2|| : 0.1444 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 | 18 | | 0.042411 | | 3 1 | 1 2 | 8 | | -0.065492 | | 7 5 | 1 1 | 31 | | -0.112623 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.409195 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.258615 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.813407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.028591 Printed all double excitations greater than 0.197946 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= 0.330963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219115 5.962424 2 0.271471 7.387108 3 0.334104 9.091438 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= 0.334104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218965 5.958346 2 0.271303 7.382522 3 0.333957 9.087431 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= 0.333957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218972 5.958538 2 0.271310 7.382714 3 0.333964 9.087612 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.794896561589070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8737 % Double Excitation Contribution (+/-): 3.8755 % / 94.2508 % ||T1||/||T2|| : 0.1382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.102361 | | 3 1 | 2 2 | 9 | | 0.038249 | | 7 5 | 1 1 | 31 | | 0.075538 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.640786 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.664974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.027377 Printed all double excitations greater than 0.198117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0590 % Double Excitation Contribution (+/-): 33.2694 % / 52.6716 % ||T1||/||T2|| : 0.4045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.368283 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.578604 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.208774 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.566492 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.349320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.074991 Printed all double excitations greater than 0.185409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3664 % Double Excitation Contribution (+/-): 0.8496 % / 96.7840 % ||T1||/||T2|| : 0.1557 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 | 18 | | 0.043727 | | 3 1 | 1 2 | 8 | | -0.066367 | | 7 5 | 1 1 | 31 | | -0.125061 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.408742 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.256247 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.812123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.030766 Printed all double excitations greater than 0.197619 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= 0.271310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221863 6.037186 2 0.274632 7.473121 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= 0.274632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221713 6.033126 2 0.274464 7.468547 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= 0.274464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221721 6.033332 2 0.274472 7.468751 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.854388623005832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8377 % Double Excitation Contribution (+/-): 3.8955 % / 94.2669 % ||T1||/||T2|| : 0.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.103443 | | 3 1 | 2 2 | 9 | | 0.038275 | | 7 5 | 1 1 | 31 | | 0.071446 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.640927 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.664701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.027112 Printed all double excitations greater than 0.198154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5486 % Double Excitation Contribution (+/-): 33.0281 % / 52.4233 % ||T1||/||T2|| : 0.4126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.374644 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.577113 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.209230 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.564430 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.348085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.076285 Printed all double excitations greater than 0.184880 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224034 6.096276 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223935 6.093580 Converged root to diff. 0.000099 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.904925200299871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8134 % Double Excitation Contribution (+/-): 3.9062 % / 94.2804 % ||T1||/||T2|| : 0.1359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.104304 | | 3 1 | 2 2 | 9 | | 0.038310 | | 7 5 | 1 1 | 31 | | 0.068317 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.641005 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.664511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.026933 Printed all double excitations greater than 0.198178 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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= 0.373927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2448623856 6.6630444531 2 0.2977576126 8.1023967970 3 0.3105769957 8.4512299569 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.883997781466050 @@ 4 2 -108.831102554494763 @@ 4 3 -108.818283171356811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0182 % Double Excitation Contribution : 99.9818 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009537 | | 3 2 | 5 1 | 11 | | 0.009537 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493191 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493191 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493191 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.002698 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7140 % Double Excitation Contribution : 99.2860 % ||T1||/||T2|| : 0.0848 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 | 14 | | -0.054596 | | 2 3 | 2 1 | 15 | | 0.020606 | | 3 2 | 1 1 | 7 | | -0.054596 | | 3 2 | 2 1 | 8 | | 0.020606 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.293005 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.633757 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.633757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.016899 Printed all double excitations greater than 0.199285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6569 % Double Excitation Contribution : 99.3431 % ||T1||/||T2|| : 0.0813 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 | 14 | | -0.053473 | | 2 3 | 2 1 | 15 | | 0.018746 | | 3 2 | 1 1 | 7 | | -0.053473 | | 3 2 | 2 1 | 8 | | 0.018746 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.661820 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.661820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.016210 Printed all double excitations greater than 0.199342 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= 0.310577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246913 6.718853 2 0.300446 8.175538 3 0.312805 8.511859 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= 0.312805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246843 6.716927 2 0.300356 8.173095 3 0.312728 8.509764 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.816132084532740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0182 % Double Excitation Contribution : 99.9818 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009546 | | 3 2 | 5 1 | 11 | | 0.009546 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493186 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493186 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493186 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.002700 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7647 % Double Excitation Contribution : 99.2353 % ||T1||/||T2|| : 0.0878 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 | 14 | | -0.056648 | | 2 3 | 2 1 | 15 | | 0.021142 | | 3 2 | 1 1 | 7 | | -0.056648 | | 3 2 | 2 1 | 8 | | 0.021142 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.289904 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.632044 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.632044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.017489 Printed all double excitations greater than 0.199234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6511 % Double Excitation Contribution : 99.3489 % ||T1||/||T2|| : 0.0810 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 | 14 | | -0.053287 | | 2 3 | 2 1 | 15 | | 0.018542 | | 3 2 | 1 1 | 7 | | -0.053287 | | 3 2 | 2 1 | 8 | | 0.018542 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.659893 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.659893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.016138 Printed all double excitations greater than 0.199348 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= 0.300356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247235 6.727608 2 0.300861 8.186835 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= 0.300861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247219 6.727175 2 0.300840 8.186281 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.828019864532564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0182 % Double Excitation Contribution : 99.9818 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009545 | | 3 2 | 5 1 | 11 | | 0.009545 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493185 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493185 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493185 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.002700 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7751 % Double Excitation Contribution : 99.2249 % ||T1||/||T2|| : 0.0884 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 | 14 | | -0.057060 | | 2 3 | 2 1 | 15 | | 0.021252 | | 3 2 | 1 1 | 7 | | -0.057060 | | 3 2 | 2 1 | 8 | | 0.021252 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.289425 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.631614 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.631614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.017608 Printed all double excitations greater than 0.199223 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248869 6.772059 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248819 6.770698 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.880041579209617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0182 % Double Excitation Contribution : 99.9818 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009552 | | 3 2 | 5 1 | 11 | | 0.009552 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493182 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493182 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493182 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.002702 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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= 0.388947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1724915004 4.6937324904 2 0.2249582623 6.1214257079 3 0.3275863061 8.9140768376 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.956368666660708 @@ 4 2 -108.903901904715966 @@ 4 3 -108.801273860948825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1891 % Double Excitation Contribution (+/-): 0.0612 % / 99.7497 % ||T1||/||T2|| : 0.0435 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 | 14 | | 0.028230 | | 2 3 | 5 1 | 18 | | 0.009276 | | 3 2 | 1 1 | 7 | | 0.028230 | | 3 2 | 5 1 | 11 | | 0.009276 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.482977 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490730 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.482977 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.008697 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5270 % Double Excitation Contribution (+/-): 0.2014 % / 99.2715 % ||T1||/||T2|| : 0.0728 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 | 14 | | -0.049661 | | 3 2 | 1 1 | 7 | | 0.049661 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.461778 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.505377 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.461778 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.505377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.014520 Printed all double excitations greater than 0.199472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1922 % Double Excitation Contribution (+/-): 10.7281 % / 87.0797 % ||T1||/||T2|| : 0.1497 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 | 14 | | 0.095690 | | 2 3 | 2 1 | 15 | | -0.039047 | | 3 2 | 1 1 | 7 | | -0.095690 | | 3 2 | 2 1 | 8 | | 0.039047 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.401913 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.426073 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.216346 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.346483 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.426074 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.216346 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.346483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.029612 Printed all double excitations greater than 0.197796 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= 0.327586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174678 4.753219 2 0.227507 6.190771 3 0.330169 8.984353 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= 0.330169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174587 4.750759 2 0.227403 6.187957 3 0.330063 8.981480 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= 0.330063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174591 4.750860 2 0.227408 6.188073 3 0.330067 8.981590 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 -108.798792796564669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1886 % Double Excitation Contribution (+/-): 0.0612 % / 99.7503 % ||T1||/||T2|| : 0.0435 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 | 14 | | 0.028174 | | 2 3 | 5 1 | 18 | | 0.009285 | | 3 2 | 1 1 | 7 | | 0.028174 | | 3 2 | 5 1 | 11 | | 0.009285 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.483051 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490665 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.483051 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.008684 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5279 % Double Excitation Contribution (+/-): 0.1971 % / 99.2751 % ||T1||/||T2|| : 0.0728 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 | 14 | | -0.049691 | | 3 2 | 1 1 | 7 | | 0.049691 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.462954 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.504554 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.462954 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.504554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.014531 Printed all double excitations greater than 0.199471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2999 % Double Excitation Contribution (+/-): 10.7420 % / 86.9581 % ||T1||/||T2|| : 0.1534 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 | 14 | | 0.098236 | | 2 3 | 2 1 | 15 | | -0.039557 | | 3 2 | 1 1 | 7 | | -0.098236 | | 3 2 | 2 1 | 8 | | 0.039557 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.396170 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.425468 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.216418 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.349471 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.425468 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.216418 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.349471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.030331 Printed all double excitations greater than 0.197687 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= 0.227408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178027 4.844362 2 0.231383 6.296259 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= 0.231383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177898 4.840854 2 0.231236 6.292261 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= 0.231236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177903 4.840984 2 0.231242 6.292409 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.897618386671141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1880 % Double Excitation Contribution (+/-): 0.0609 % / 99.7511 % ||T1||/||T2|| : 0.0434 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 | 14 | | 0.028115 | | 2 3 | 5 1 | 18 | | 0.009297 | | 3 2 | 1 1 | 7 | | 0.028115 | | 3 2 | 5 1 | 11 | | 0.009297 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.483356 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490381 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.483356 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.008671 Printed all double excitations greater than 0.199812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5298 % Double Excitation Contribution (+/-): 0.1906 % / 99.2796 % ||T1||/||T2|| : 0.0730 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 | 14 | | -0.049769 | | 3 2 | 1 1 | 7 | | 0.049769 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.464802 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.503238 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.464802 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.503238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.014558 Printed all double excitations greater than 0.199469 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179592 4.886945 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179539 4.885509 Converged root to diff. 0.000053 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.949321013398929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1877 % Double Excitation Contribution (+/-): 0.0609 % / 99.7514 % ||T1||/||T2|| : 0.0434 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 | 14 | | 0.028084 | | 2 3 | 5 1 | 18 | | 0.009303 | | 3 2 | 1 1 | 7 | | 0.028084 | | 3 2 | 5 1 | 11 | | 0.009303 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.483420 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490319 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.483420 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.008664 Printed all double excitations greater than 0.199812 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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= 0.564106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0763373290 2.0772443878 2 0.1099646709 2.9922909098 3 0.3893814308 10.5956077188 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.052522838106597 @@ 5 2 -109.018895496147977 @@ 5 3 -108.739478736223120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7475 % Double Excitation Contribution : 3.2525 % ||T1||/||T2|| : 5.4539 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 | 15 | | 0.236344 | | 6 2 | 1 1 | 29 | | -0.667081 | | 7 3 | 1 1 | 37 | | -0.667081 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.036300 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.036300 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061045 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196721 Printed all double excitations greater than 0.036070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5369 % Double Excitation Contribution : 3.4631 % ||T1||/||T2|| : 5.2797 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 | 29 | | -0.693398 | | 7 3 | 1 1 | 37 | | 0.693398 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073821 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4952 % Double Excitation Contribution : 7.5048 % ||T1||/||T2|| : 3.5107 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 | 15 | | 0.914187 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.114401 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.063414 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.057484 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.057484 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.063414 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.073841 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.073841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054790 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= 0.389381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128376 3.493301 2 0.136188 3.705862 3 0.410738 11.176745 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= 0.410738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126472 3.441482 2 0.130516 3.551522 3 0.408326 11.111119 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= 0.408326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126688 3.447358 2 0.131176 3.569490 3 0.408604 11.118676 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= 0.408604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126664 3.446699 2 0.131107 3.567606 3 0.408576 11.117907 Converged root to diff. 0.000028 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.720284587858956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3787 % Double Excitation Contribution : 3.6213 % ||T1||/||T2|| : 5.1589 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 | 29 | | -0.692584 | | 7 3 | 1 1 | 37 | | 0.692584 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073488 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196345 Printed all double excitations greater than 0.038059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7045 % Double Excitation Contribution : 3.2955 % ||T1||/||T2|| : 5.4171 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 | 15 | | 0.329105 | | 6 2 | 1 1 | 29 | | -0.646419 | | 7 3 | 1 1 | 37 | | -0.646419 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.037648 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.037648 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061917 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196677 Printed all double excitations greater than 0.036307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3235 % Double Excitation Contribution : 7.6765 % ||T1||/||T2|| : 3.4680 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 | 15 | | 0.890729 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.116633 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.066434 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.066434 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077972 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9099 Printed all single excitations greater than 0.192170 Printed all double excitations greater than 0.055413 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= 0.131107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146456 3.985277 2 0.184036 5.007880 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= 0.184036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143352 3.900795 2 0.176588 4.805214 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= 0.176588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143804 3.913114 2 0.177692 4.835235 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= 0.177692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143740 3.911370 2 0.177528 4.830775 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= 0.177528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143750 3.911629 2 0.177549 4.831349 Converged root to diff. -0.000021 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.951311370434595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1848 % Double Excitation Contribution : 3.8152 % ||T1||/||T2|| : 5.0210 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 | 29 | | -0.691587 | | 7 3 | 1 1 | 37 | | 0.691587 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.041652 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.041652 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.072862 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.072862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4825 % Double Excitation Contribution : 3.5175 % ||T1||/||T2|| : 5.2373 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 | 15 | | 0.429797 | | 6 2 | 1 1 | 29 | | -0.615055 | | 7 3 | 1 1 | 37 | | -0.615055 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.042627 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.039626 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.039626 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061201 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037510 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145738 3.965721 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145625 3.962653 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145631 3.962823 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.983229109064695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1624 % Double Excitation Contribution : 3.8376 % ||T1||/||T2|| : 5.0058 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 | 29 | | -0.691471 | | 7 3 | 1 1 | 37 | | 0.691471 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.042665 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.042665 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.072775 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.072775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196125 Printed all double excitations greater than 0.039180 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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= 0.256180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0265680900 0.7229545052 2 0.0794409784 2.1616989851 3 0.2452222821 6.6728377359 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.102292077046883 @@ 5 2 -109.049419188669987 @@ 5 3 -108.883637884934060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3683 % Double Excitation Contribution (+/-): 0.1449 % / 0.4868 % ||T1||/||T2|| : 12.5419 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 | 29 | | 0.694544 | | 7 3 | 1 1 | 37 | | 0.694544 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004909 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004186 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004909 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004186 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008754 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006284 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005796 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008754 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006284 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005796 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009503 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005746 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003962 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004062 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003209 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005888 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005129 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004624 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003426 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010872 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003962 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005129 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004624 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003426 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003559 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004424 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003586 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009503 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004452 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009421 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004318 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010872 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004062 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005888 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005746 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003209 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004326 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004326 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008719 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003897 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004219 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004219 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005786 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012677 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006786 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004306 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012677 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004306 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003796 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003953 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003610 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003843 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003470 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006825 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005116 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006645 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004772 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004507 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013095 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014653 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003659 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013095 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008313 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004507 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004866 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008719 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012677 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003843 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003470 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004219 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005786 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004306 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003897 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012677 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006786 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004306 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003953 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003610 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003796 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004219 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013095 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006825 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006645 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005116 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008313 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004507 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014653 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013095 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004772 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004507 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003659 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004866 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004452 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009421 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004318 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003559 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004424 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.003179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3865 % Double Excitation Contribution (+/-): 0.0976 % / 0.5160 % ||T1||/||T2|| : 12.7275 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 | 29 | | 0.700870 | | 7 3 | 1 1 | 37 | | -0.700870 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004519 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004519 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008007 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005466 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006130 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008007 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005466 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006130 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008981 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.007238 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005609 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003887 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012857 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005129 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004067 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004654 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005055 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004291 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005301 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009085 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005110 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004171 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003887 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004291 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005301 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004654 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005110 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004171 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006155 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008981 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.007238 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012857 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005129 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009085 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004067 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005055 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005609 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003862 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003862 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003157 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003157 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007749 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003214 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003675 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003270 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004623 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012507 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006700 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004302 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004041 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003762 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003680 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003764 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003166 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003880 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003508 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005773 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004089 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004723 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004479 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012796 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004544 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006428 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013814 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003459 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003499 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004188 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003901 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004665 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007749 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003764 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003166 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003270 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004623 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003214 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003675 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012507 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006700 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004302 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003680 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004041 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003762 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003499 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004188 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003901 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003880 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005773 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003508 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004089 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004544 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004479 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006428 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013814 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012796 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004723 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003459 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004665 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005974 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006545 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008279 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004858 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005804 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007270 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003618 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005974 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006545 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006155 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008279 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003618 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004858 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005804 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.003133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9699 % Double Excitation Contribution (+/-): 0.1479 % / 0.8822 % ||T1||/||T2|| : 9.8019 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 | 15 | | 0.965975 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028985 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020299 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= 0.245222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.026644 0.725008 2 0.079921 2.174759 3 0.245457 6.679231 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= 0.245457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.026642 0.724972 2 0.079911 2.174485 3 0.245452 6.679100 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.883407741172874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3685 % Double Excitation Contribution (+/-): 0.1448 % / 0.4867 % ||T1||/||T2|| : 12.5443 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 | 29 | | 0.694513 | | 7 3 | 1 1 | 37 | | 0.694513 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004912 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004186 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004912 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004186 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008764 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006292 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005796 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008764 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006292 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005796 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009493 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005731 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003962 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004060 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003209 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005889 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005127 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004620 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003426 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010865 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003962 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005127 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004620 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003426 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003558 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004420 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003584 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009493 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004451 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009411 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004315 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010865 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004060 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005889 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005731 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003209 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004327 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004327 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008720 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003895 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004220 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004220 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005789 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012675 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006786 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004305 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012675 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004305 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003795 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003952 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003608 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003842 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003468 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006823 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005115 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006643 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004772 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004506 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013093 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014653 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003659 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013093 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008311 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004506 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004866 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008720 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012675 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003842 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003468 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004220 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005789 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004305 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003895 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012675 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006786 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004305 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003952 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003608 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003795 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004220 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013093 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006823 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006643 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005115 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008311 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004506 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014653 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013093 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004772 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004506 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003659 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004866 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004451 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009411 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004315 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003558 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004420 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.003179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3859 % Double Excitation Contribution (+/-): 0.0975 % / 0.5166 % ||T1||/||T2|| : 12.7220 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 | 29 | | 0.700858 | | 7 3 | 1 1 | 37 | | -0.700858 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004524 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004524 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008028 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005479 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006136 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008028 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005479 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006136 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009074 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.007289 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005586 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003888 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012855 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005128 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004066 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004655 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005056 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004289 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005299 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009079 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005108 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004171 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003888 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004289 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005299 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004655 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005108 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004171 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006140 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009074 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.007289 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012855 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005128 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009079 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004066 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005056 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005586 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003867 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003867 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003158 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003158 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007750 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003214 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003675 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003271 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004625 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012508 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006701 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004302 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004042 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003762 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003680 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003766 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003166 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003894 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003511 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005783 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004089 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004724 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004479 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012798 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004546 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006400 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013807 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003458 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003500 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004189 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003901 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004667 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007750 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003766 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003166 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003271 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004625 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003214 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003675 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012508 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006701 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004302 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003680 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004042 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003762 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003500 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004189 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003901 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003894 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005783 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003511 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004089 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004546 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004479 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006400 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013807 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012798 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004724 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003458 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004667 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005975 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006546 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008276 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004858 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005806 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007271 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003616 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005975 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006546 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006140 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008276 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003616 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004858 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005806 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.003134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9699 % Double Excitation Contribution (+/-): 0.1478 % / 0.8822 % ||T1||/||T2|| : 9.8021 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 | 15 | | 0.965940 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028991 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020298 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= 0.079911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027667 0.752855 2 0.086326 2.349044 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= 0.086326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027625 0.751709 2 0.086112 2.343231 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= 0.086112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027626 0.751737 2 0.086119 2.343425 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.042740875313072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3724 % Double Excitation Contribution (+/-): 0.1436 % / 0.4840 % ||T1||/||T2|| : 12.5830 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 | 29 | | 0.694075 | | 7 3 | 1 1 | 37 | | 0.694075 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004966 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004194 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004966 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004194 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008877 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006354 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005803 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008877 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006354 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005803 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009422 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005459 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003955 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004043 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003210 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005908 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005103 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004570 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003428 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010802 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003955 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005103 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004570 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003428 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003545 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004389 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003574 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009422 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004445 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009296 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004282 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010802 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004043 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005908 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005459 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003210 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004361 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004361 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008730 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003870 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004236 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004236 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005816 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012637 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006768 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004299 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012637 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004299 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003782 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003930 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003576 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003825 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003431 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006785 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005102 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006619 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004765 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004501 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013058 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014506 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003630 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013058 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004501 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004863 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008730 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012637 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003825 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003431 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004236 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005816 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004299 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003870 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012637 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006768 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004299 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003930 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003576 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003782 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004236 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013058 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006785 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006619 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005102 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004501 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014506 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013058 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004765 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004501 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003630 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004863 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004445 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009296 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004282 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003545 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004389 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.003169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.0955 % / 0.5232 % ||T1||/||T2|| : 12.6738 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 | 29 | | 0.700679 | | 7 3 | 1 1 | 37 | | -0.700679 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004593 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004593 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008254 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005584 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006185 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008254 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005584 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006185 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010250 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.007865 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003343 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005168 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003882 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012868 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005109 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004056 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004638 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005064 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004268 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005280 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008970 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005093 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004154 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003882 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004268 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005280 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004638 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005093 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004154 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005836 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010250 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.007865 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003343 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012868 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005109 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008970 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004056 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005064 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005168 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003895 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003895 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003159 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003159 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007764 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003217 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003672 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003277 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004628 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012495 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006704 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004303 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004048 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003760 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003645 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003790 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003163 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003994 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003514 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003314 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005852 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004089 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004730 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004480 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012779 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004588 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005927 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013802 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003459 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003505 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004191 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003888 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004674 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007764 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003790 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003163 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003277 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004628 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003217 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003672 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012495 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006704 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004303 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003645 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004048 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003760 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003505 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004191 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003888 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003994 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005852 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003514 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003314 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004089 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004588 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004480 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005927 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013802 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012779 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004730 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003459 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004674 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005976 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006547 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008241 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004847 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005803 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007268 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003589 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005976 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006547 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005836 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008241 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003589 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004847 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005803 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003146 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.027626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027950 0.760556 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.027950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027948 0.760516 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.100911721303476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3737 % Double Excitation Contribution (+/-): 0.1432 % / 0.4831 % ||T1||/||T2|| : 12.5964 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 | 29 | | 0.693941 | | 7 3 | 1 1 | 37 | | 0.693941 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004983 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004194 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004983 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004194 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008912 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006371 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005806 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008912 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006371 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005806 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009397 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005375 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003952 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004037 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003210 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005913 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005094 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004556 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003428 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010780 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003952 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005094 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004556 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003428 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003541 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004378 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003570 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009397 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004442 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009259 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004271 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010780 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004037 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005913 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005375 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003210 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004370 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004370 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008732 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003861 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004240 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004240 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005823 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012625 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006761 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004297 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012625 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004297 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003778 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003923 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003565 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003820 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003419 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006771 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005095 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006611 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004763 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004500 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013046 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014456 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003621 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013046 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008277 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004500 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004862 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008732 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012625 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003820 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003419 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004240 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005823 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004297 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003861 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012625 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006761 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004297 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003923 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003565 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003778 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004240 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013046 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006771 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006611 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005095 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008277 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004500 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014456 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013046 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004763 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004500 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003621 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004862 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004442 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009259 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004271 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003541 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004378 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.003166 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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= 0.555494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1385983128 3.7714519409 2 0.2661510028 7.2423371938 3 0.4883927129 13.2898417560 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.990261854247393 @@ 6 2 -108.862709164309038 @@ 6 3 -108.640467454167080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6518 % Double Excitation Contribution : 4.3482 % ||T1||/||T2|| : 4.6902 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 | 9 | | 0.973947 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069269 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.087057 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.045206 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.044968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1421 % Double Excitation Contribution : 3.8579 % ||T1||/||T2|| : 4.9921 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 | 17 | | 0.969591 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054022 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063125 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196104 Printed all double excitations greater than 0.039283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3010 % Double Excitation Contribution : 64.6990 % ||T1||/||T2|| : 0.7387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.573089 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.602641 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.247293 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.381416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.118829 Printed all double excitations greater than 0.160871 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= 0.488393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143439 3.903187 2 0.270804 7.368941 3 0.492439 13.399944 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= 0.492439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143171 3.895894 2 0.270544 7.361870 3 0.492209 13.393690 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= 0.492209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143186 3.896290 2 0.270558 7.362258 3 0.492225 13.394112 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.636635606831945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5303 % Double Excitation Contribution : 4.4697 % ||T1||/||T2|| : 4.6231 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 | 9 | | 0.973227 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069757 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.090342 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.047441 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.045907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1269 % Double Excitation Contribution : 3.8731 % ||T1||/||T2|| : 4.9819 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 | 17 | | 0.969282 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.053721 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062978 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1641 % Double Excitation Contribution : 63.8359 % ||T1||/||T2|| : 0.7527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.579762 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597919 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.242920 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.381050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.120273 Printed all double excitations greater than 0.159795 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= 0.270558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155062 4.219448 2 0.282484 7.686782 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= 0.282484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154541 4.205278 2 0.281948 7.672202 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= 0.281948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154564 4.205888 2 0.281971 7.672833 Converged root to diff. -0.000023 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.846888717725989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2353 % Double Excitation Contribution : 4.7647 % ||T1||/||T2|| : 4.4708 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 | 9 | | 0.971421 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.070745 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.097919 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.052397 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195177 Printed all double excitations greater than 0.043656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0879 % Double Excitation Contribution : 3.9121 % ||T1||/||T2|| : 4.9560 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 | 17 | | 0.968444 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052854 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062358 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.042584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196049 Printed all double excitations greater than 0.039558 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159606 4.343103 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159427 4.338219 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159433 4.338388 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.969427353993794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1163 % Double Excitation Contribution : 4.8837 % ||T1||/||T2|| : 4.4132 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 | 9 | | 0.970652 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071047 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.100853 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.054241 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.049177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044198 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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= 0.569807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1017751644 2.7694431026 2 0.2287272858 6.2239860525 3 0.5003482066 13.6151672880 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.027085002625100 @@ 6 2 -108.900132881290318 @@ 6 3 -108.628511960483792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9525 % Double Excitation Contribution (+/-): 0.1862 % / 0.8613 % ||T1||/||T2|| : 9.7192 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 | 9 | | 0.985674 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026741 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031129 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0697 % Double Excitation Contribution (+/-): 0.1164 % / 0.8140 % ||T1||/||T2|| : 10.3192 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 | 17 | | 0.977579 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027389 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022310 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.025587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3762 % Double Excitation Contribution (+/-): 8.9791 % / 71.6447 % ||T1||/||T2|| : 0.4902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.136455 | | 6 1 | 1 1 | 1 | | -0.403350 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.600205 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.258022 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.532088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.088037 Printed all double excitations greater than 0.179582 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= 0.500348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106122 2.887731 2 0.232773 6.334073 3 0.505523 13.755992 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= 0.505523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105826 2.879678 2 0.232494 6.326481 3 0.505161 13.746128 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= 0.505161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105847 2.880236 2 0.232513 6.326998 3 0.505188 13.746861 Converged root to diff. -0.000027 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.623672319014787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9406 % Double Excitation Contribution (+/-): 0.1833 % / 0.8761 % ||T1||/||T2|| : 9.6640 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 | 9 | | 0.985431 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026400 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.032043 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0697 % Double Excitation Contribution (+/-): 0.1155 % / 0.8148 % ||T1||/||T2|| : 10.3196 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 | 17 | | 0.977360 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027212 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022351 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.025427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.2241 % Double Excitation Contribution (+/-): 8.3753 % / 69.4006 % ||T1||/||T2|| : 0.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.137093 | | 6 1 | 1 1 | 1 | | -0.437680 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.582889 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.249128 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.533337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.094285 Printed all double excitations greater than 0.176381 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= 0.232513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117924 3.208869 2 0.244289 6.647436 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= 0.244289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117520 3.197876 2 0.243888 6.636537 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= 0.243888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117533 3.198247 2 0.243902 6.636902 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.884958498220399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9087 % Double Excitation Contribution (+/-): 0.1746 % / 0.9166 % ||T1||/||T2|| : 9.5204 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 | 9 | | 0.984676 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025339 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.034380 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0711 % Double Excitation Contribution (+/-): 0.1129 % / 0.8160 % ||T1||/||T2|| : 10.3273 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 | 17 | | 0.976616 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026585 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022365 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.024871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019276 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121499 3.306161 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121388 3.303142 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121391 3.303226 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.007468828913943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9000 % Double Excitation Contribution (+/-): 0.1717 % / 0.9283 % ||T1||/||T2|| : 9.4822 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 | 9 | | 0.984407 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024972 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035003 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020976 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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= 0.555494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1385983128 3.7714519409 2 0.2661510028 7.2423371938 3 0.4883927129 13.2898417560 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.990261854247393 @@ 7 2 -108.862709164309038 @@ 7 3 -108.640467454167080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6518 % Double Excitation Contribution : 4.3482 % ||T1||/||T2|| : 4.6902 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 | 9 | | 0.973947 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069269 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.045206 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.087057 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1421 % Double Excitation Contribution : 3.8579 % ||T1||/||T2|| : 4.9921 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 | 20 | | 0.969591 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054022 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063125 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196104 Printed all double excitations greater than 0.039283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3010 % Double Excitation Contribution : 64.6990 % ||T1||/||T2|| : 0.7387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.573089 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.247293 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.602641 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.381416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.118829 Printed all double excitations greater than 0.160871 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= 0.488393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143439 3.903187 2 0.270804 7.368941 3 0.492439 13.399944 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= 0.492439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143171 3.895894 2 0.270544 7.361870 3 0.492209 13.393690 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= 0.492209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143186 3.896290 2 0.270558 7.362258 3 0.492225 13.394112 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.636635606831945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5303 % Double Excitation Contribution : 4.4697 % ||T1||/||T2|| : 4.6231 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 | 9 | | 0.973227 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069757 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.047441 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.090342 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.045907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1269 % Double Excitation Contribution : 3.8731 % ||T1||/||T2|| : 4.9819 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 | 20 | | 0.969282 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.053721 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062978 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1641 % Double Excitation Contribution : 63.8359 % ||T1||/||T2|| : 0.7527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.579762 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.242920 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597919 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.381050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.120273 Printed all double excitations greater than 0.159795 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= 0.270558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155062 4.219448 2 0.282484 7.686782 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= 0.282484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154541 4.205278 2 0.281948 7.672202 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= 0.281948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154564 4.205888 2 0.281971 7.672833 Converged root to diff. -0.000023 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.846888717725989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2353 % Double Excitation Contribution : 4.7647 % ||T1||/||T2|| : 4.4708 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 | 9 | | 0.971421 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.070745 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.052397 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.097919 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195177 Printed all double excitations greater than 0.043656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0879 % Double Excitation Contribution : 3.9121 % ||T1||/||T2|| : 4.9560 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 | 20 | | 0.968444 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052854 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062358 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.042584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196049 Printed all double excitations greater than 0.039558 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159606 4.343103 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159427 4.338219 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159433 4.338388 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.969427353993794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1163 % Double Excitation Contribution : 4.8837 % ||T1||/||T2|| : 4.4132 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 | 9 | | 0.970652 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071047 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.054241 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.100853 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044198 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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= 0.569807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1017751644 2.7694431026 2 0.2287272858 6.2239860525 3 0.5003482066 13.6151672880 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.027085002625100 @@ 7 2 -108.900132881290318 @@ 7 3 -108.628511960483792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9525 % Double Excitation Contribution (+/-): 0.1862 % / 0.8613 % ||T1||/||T2|| : 9.7192 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 | 9 | | 0.985674 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026741 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031129 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0697 % Double Excitation Contribution (+/-): 0.1164 % / 0.8140 % ||T1||/||T2|| : 10.3192 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 | 20 | | 0.977579 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027389 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022310 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.025587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3762 % Double Excitation Contribution (+/-): 8.9791 % / 71.6447 % ||T1||/||T2|| : 0.4902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.136455 | | 7 1 | 1 1 | 1 | | -0.403350 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.258022 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.600205 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.532088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.088037 Printed all double excitations greater than 0.179582 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= 0.500348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106122 2.887731 2 0.232773 6.334073 3 0.505523 13.755992 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= 0.505523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105826 2.879678 2 0.232494 6.326481 3 0.505161 13.746128 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= 0.505161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105847 2.880236 2 0.232513 6.326998 3 0.505188 13.746861 Converged root to diff. -0.000027 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.623672319014801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9406 % Double Excitation Contribution (+/-): 0.1833 % / 0.8761 % ||T1||/||T2|| : 9.6640 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 | 9 | | 0.985431 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026400 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.032043 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0697 % Double Excitation Contribution (+/-): 0.1155 % / 0.8148 % ||T1||/||T2|| : 10.3196 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 | 20 | | 0.977360 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027212 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022351 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.025427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.2241 % Double Excitation Contribution (+/-): 8.3753 % / 69.4006 % ||T1||/||T2|| : 0.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.137093 | | 7 1 | 1 1 | 1 | | -0.437680 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.249128 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.582889 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.533337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.094285 Printed all double excitations greater than 0.176381 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= 0.232513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117924 3.208869 2 0.244289 6.647436 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= 0.244289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117520 3.197876 2 0.243888 6.636537 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= 0.243888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117533 3.198247 2 0.243902 6.636902 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.884958498220399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9087 % Double Excitation Contribution (+/-): 0.1746 % / 0.9166 % ||T1||/||T2|| : 9.5204 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 | 9 | | 0.984676 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025339 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.034380 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0711 % Double Excitation Contribution (+/-): 0.1129 % / 0.8160 % ||T1||/||T2|| : 10.3273 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 | 20 | | 0.976616 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026585 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022365 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.024871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019276 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121499 3.306161 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121388 3.303142 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121391 3.303226 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.007468828913943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9000 % Double Excitation Contribution (+/-): 0.1717 % / 0.9283 % ||T1||/||T2|| : 9.4822 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 | 9 | | 0.984407 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024972 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035003 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020976 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 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= 0.798712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0389984882 1.0612028447 2 0.0675132392 1.8371286901 3 0.7130547629 19.4032071159 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.089861678910694 @@ 8 2 -109.061346927900146 @@ 8 3 -108.415805404168253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9677 % Double Excitation Contribution : 2.0323 % ||T1||/||T2|| : 6.9430 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 | 15 | | 0.698536 | | 7 2 | 1 1 | 7 | | -0.698536 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007202 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007202 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.005919 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.006357 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.005919 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.006357 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009422 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009422 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012394 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009654 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009654 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013831 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012809 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012203 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012203 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012809 | | 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006087 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012394 | | 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006087 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009654 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009654 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013831 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006470 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006470 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.014681 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023480 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.006580 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009075 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008251 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023480 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008251 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.007074 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007583 | | 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.005846 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007977 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.006580 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007536 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007536 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006627 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007807 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024705 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007807 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008742 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006627 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024705 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008742 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.008796 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.014681 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.006580 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.006580 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009075 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023480 | | 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.005846 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008251 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023480 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008251 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007977 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.007074 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007583 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006627 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007807 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006627 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007536 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008742 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007807 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007536 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024705 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024705 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008742 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.008796 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012394 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.012886 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009654 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007511 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016675 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007926 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.012813 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009654 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006345 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017281 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006316 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006538 | | 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.005851 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.022845 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.005877 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013831 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010224 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007633 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.005717 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007045 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006030 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009437 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012394 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.012813 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009654 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007511 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007926 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.012886 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009654 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.022845 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.005877 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013831 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010224 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007633 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.005717 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009437 | | 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.005851 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017281 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006316 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016675 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006345 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007045 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006030 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.005702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7574 % Double Excitation Contribution : 3.2426 % ||T1||/||T2|| : 5.4626 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 | 15 | | 0.694662 | | 7 2 | 1 1 | 7 | | 0.694662 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073768 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1682 % Double Excitation Contribution : 98.8318 % ||T1||/||T2|| : 0.1087 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 | 15 | | -0.028556 | | 6 3 | 2 1 | 16 | | -0.047828 | | 7 2 | 1 1 | 7 | | -0.028556 | | 7 2 | 2 1 | 8 | | -0.047828 | | 8 1 | 1 2 | 4 | | -0.070697 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.675564 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.675565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.021616 Printed all double excitations greater than 0.198828 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= 0.713055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.060344 1.642039 2 0.086651 2.357893 3 0.726401 19.766377 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= 0.726401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.057432 1.562796 2 0.084022 2.286367 3 0.724499 19.714607 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= 0.724499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.057855 1.574307 2 0.084404 2.296756 3 0.724772 19.722054 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= 0.724772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.057796 1.572717 2 0.084351 2.295311 3 0.724733 19.720986 Converged root to diff. 0.000039 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.404127234378379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9661 % Double Excitation Contribution : 2.0339 % ||T1||/||T2|| : 6.9401 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 | 15 | | 0.698341 | | 7 2 | 1 1 | 7 | | -0.698341 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007317 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007317 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.006916 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.006907 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.006916 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.006907 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009583 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009583 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012489 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.008565 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009484 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.007581 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.006314 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009484 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013933 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013258 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012513 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012513 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013258 | | 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006058 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012489 | | 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006058 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.007581 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.006314 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009484 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.008565 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009484 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013933 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006510 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006510 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.014815 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023651 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.006698 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009141 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008291 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023651 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008291 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006972 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007640 | | 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.005897 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007904 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.006698 | | 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.005887 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007854 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007854 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006665 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007793 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024876 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007793 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008787 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006665 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024876 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008787 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.008857 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.005738 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.014815 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.006698 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.006698 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009141 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023651 | | 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.005897 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008291 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023651 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008291 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007904 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006972 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007640 | | 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.005887 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006665 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007793 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006665 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007854 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008787 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007793 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007854 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024876 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024876 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008787 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.008857 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.005738 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012489 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.008701 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009484 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007534 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016953 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007427 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.007716 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009484 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006325 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017698 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006294 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006540 | | 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.005918 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.021189 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013933 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010256 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007707 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.005746 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007040 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006118 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009510 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012489 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.007716 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009484 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007534 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007427 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.008701 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009484 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.021189 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013933 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010256 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007707 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.005746 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009510 | | 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.005918 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017698 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006294 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016953 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006325 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007040 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006118 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197956 Printed all double excitations greater than 0.005705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7035 % Double Excitation Contribution : 3.2965 % ||T1||/||T2|| : 5.4162 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 | 15 | | 0.694304 | | 7 2 | 1 1 | 7 | | 0.694304 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073925 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196676 Printed all double excitations greater than 0.036313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2934 % Double Excitation Contribution : 98.7066 % ||T1||/||T2|| : 0.1145 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 | 15 | | -0.028527 | | 6 3 | 2 1 | 16 | | -0.052908 | | 7 2 | 1 1 | 7 | | -0.028527 | | 7 2 | 2 1 | 8 | | -0.052908 | | 8 1 | 1 2 | 4 | | -0.072216 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.671702 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.671702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.022746 Printed all double excitations greater than 0.198702 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= 0.084351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127603 3.472254 2 0.149001 4.054525 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= 0.149001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123849 3.370115 2 0.145434 3.957465 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= 0.145434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124063 3.375931 2 0.145637 3.962991 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= 0.145637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124051 3.375609 2 0.145626 3.962685 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.983234167438724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5825 % Double Excitation Contribution : 2.4175 % ||T1||/||T2|| : 6.3533 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 | 15 | | 0.696010 | | 7 2 | 1 1 | 7 | | -0.696010 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007964 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007964 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.011016 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.009046 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.011016 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.009046 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.010342 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.010342 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012731 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.026814 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.010642 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008981 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.022574 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.014292 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006337 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008981 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014178 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014845 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013541 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013541 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014845 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012731 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.022574 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.014292 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006337 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008981 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.026814 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.010642 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008981 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014178 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006782 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006782 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015234 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.024112 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.007091 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009342 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008406 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.024112 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008406 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006452 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007764 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007477 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.007091 | | 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.007639 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.008975 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.008975 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006781 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007678 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025314 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007678 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008919 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006781 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025314 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008919 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009031 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015234 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.007091 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.007091 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009342 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.024112 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008406 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.024112 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008406 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007477 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006452 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007764 | | 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.007639 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006781 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007678 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006781 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.008975 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008919 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007678 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.008975 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025314 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.025314 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008919 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009031 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012731 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006399 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011296 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008981 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007556 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017613 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010638 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.007646 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008981 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018918 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006497 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.014178 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014178 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010234 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007865 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006967 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006369 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009743 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012731 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010638 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.007646 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008981 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007556 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006399 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011296 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008981 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.014178 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014178 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010234 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007865 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009743 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018918 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017613 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006967 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006369 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197568 Printed all double excitations greater than 0.006219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1619 % Double Excitation Contribution : 3.8381 % ||T1||/||T2|| : 5.0054 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 | 15 | | 0.691471 | | 7 2 | 1 1 | 7 | | 0.691471 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.072781 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.072781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196124 Printed all double excitations greater than 0.039182 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125342 3.410732 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125269 3.408752 Converged root to diff. 0.000073 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.003590848543794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5700 % Double Excitation Contribution : 2.4300 % ||T1||/||T2|| : 6.3365 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 | 15 | | 0.695939 | | 7 2 | 1 1 | 7 | | -0.695939 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007980 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007980 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.011097 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.009085 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.011097 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.009085 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.010357 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.010357 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012732 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.027152 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.010796 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008972 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.022851 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.014431 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006406 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008972 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014180 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014874 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013557 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013557 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014874 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012732 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.022851 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.014431 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006406 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008972 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.027152 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.010796 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008972 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014180 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006788 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006788 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015239 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.024116 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.007098 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009344 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008407 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.024116 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008407 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006437 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007764 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007464 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.007098 | | 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.007676 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.008995 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.008995 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006782 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007673 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025316 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007673 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008921 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006782 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025316 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008921 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009034 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015239 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.007098 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.007098 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009344 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.024116 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008407 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.024116 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008407 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007464 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006437 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007764 | | 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.007676 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006782 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007673 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006782 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.008995 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008921 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007673 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.008995 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025316 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.025316 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008921 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009034 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012732 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006700 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011443 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008972 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007554 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017620 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.011002 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.007808 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008972 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018937 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006495 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.014027 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014180 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010230 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007864 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006964 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006372 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009747 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012732 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.011002 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.007808 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008972 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007554 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006700 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011443 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008972 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.014027 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014180 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010230 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007864 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009747 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018937 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017620 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006964 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006372 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.006235 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 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= 0.720493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0438659279 1.1936526167 2 0.0748317891 2.0362765641 3 0.5982351256 16.2788058500 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.084994239203198 @@ 8 2 -109.054028377970326 @@ 8 3 -108.530625041484143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4048 % Double Excitation Contribution (+/-): 0.1097 % / 0.4854 % ||T1||/||T2|| : 12.9238 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 | 15 | | 0.701683 | | 7 2 | 1 1 | 7 | | 0.701683 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004223 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004223 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006713 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004818 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006713 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004818 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005864 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005864 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009916 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003714 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003563 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007179 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007179 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003563 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003155 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003155 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007677 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009916 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003385 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.003714 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003731 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003731 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007639 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012460 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003592 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003128 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004583 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004279 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003168 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003654 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006648 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003215 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003988 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003743 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003813 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003199 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003264 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003477 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005326 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004265 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008933 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013563 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003397 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003249 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003457 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012775 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004161 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003942 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004669 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003285 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005779 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004072 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004457 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004598 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007639 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003168 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003654 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003199 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004583 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006648 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012460 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004279 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003813 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003215 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003988 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003743 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003592 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003128 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003264 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005326 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003477 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003457 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003942 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003285 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004265 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004072 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008933 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013563 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003249 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004161 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005779 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004669 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012775 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004457 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003397 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004598 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005927 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006491 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007941 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003891 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005332 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003150 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004944 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009099 | | 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003163 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007859 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007231 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004353 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005344 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004061 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003633 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003289 | | 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | -0.003122 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004995 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005927 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006491 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007677 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003385 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004944 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003891 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003150 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007941 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007859 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007231 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004353 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005344 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004061 | | 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | -0.003122 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004995 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009099 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003163 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005332 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003633 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.003086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9508 % Double Excitation Contribution (+/-): 0.1242 % / 0.9251 % ||T1||/||T2|| : 9.7112 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 | 15 | | 0.701240 | | 7 2 | 1 1 | 7 | | -0.701240 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.038267 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.038267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7706 % Double Excitation Contribution (+/-): 0.7687 % / 97.4607 % ||T1||/||T2|| : 0.1343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.031461 | | 8 1 | 1 2 | 4 | | -0.121386 | | 8 1 | 3 2 | 6 | | -0.028514 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682393 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.026613 Printed all double excitations greater than 0.198221 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= 0.598235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.057461 1.563583 2 0.088365 2.404531 3 0.606620 16.506964 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= 0.606620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056674 1.542181 2 0.087572 2.382945 3 0.606082 16.492321 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= 0.606082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056723 1.543505 2 0.087621 2.384281 3 0.606116 16.493246 Converged root to diff. -0.000034 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.522744510251201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4008 % Double Excitation Contribution (+/-): 0.1051 % / 0.4941 % ||T1||/||T2|| : 12.8798 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 | 15 | | 0.701429 | | 7 2 | 1 1 | 7 | | 0.701429 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004315 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004315 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.007166 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005046 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.007166 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005046 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005954 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005954 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011141 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004355 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003665 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007253 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007253 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003665 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003155 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003155 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007152 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011141 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003223 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004355 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003771 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003771 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007682 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012493 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003663 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003151 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004600 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004289 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003189 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003669 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006671 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003164 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004010 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003754 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003772 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003228 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003478 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003485 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005487 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004371 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008075 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013688 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003427 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003473 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012800 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004173 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003931 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004691 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003296 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005793 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004081 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004467 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004625 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007682 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003189 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003669 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003228 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004600 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006671 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012493 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004289 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003772 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003164 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004010 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003754 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003663 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003151 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003478 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005487 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003485 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003473 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003931 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003296 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004371 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004081 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008075 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013688 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004173 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005793 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004691 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012800 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004467 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003427 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004625 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005949 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006517 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006589 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003892 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005377 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004909 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009142 | | 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003137 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007083 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007253 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004338 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005337 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004073 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003629 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003305 | | 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | -0.003125 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005019 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005949 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006517 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007152 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003223 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004909 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003892 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006589 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007083 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007253 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004338 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005337 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004073 | | 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | -0.003125 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005019 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009142 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003137 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005377 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003629 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.003096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9459 % Double Excitation Contribution (+/-): 0.1197 % / 0.9344 % ||T1||/||T2|| : 9.6886 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 | 15 | | 0.701010 | | 7 2 | 1 1 | 7 | | -0.701010 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.037966 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.037966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8329 % Double Excitation Contribution (+/-): 0.7696 % / 97.3975 % ||T1||/||T2|| : 0.1366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.032457 | | 8 1 | 1 2 | 4 | | -0.123375 | | 8 1 | 3 2 | 6 | | -0.028727 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681748 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.027077 Printed all double excitations greater than 0.198159 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= 0.087621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086063 2.341889 2 0.118000 3.210938 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= 0.118000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084994 2.312792 2 0.116858 3.179880 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= 0.116858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.085034 2.313880 2 0.116901 3.181025 Converged root to diff. -0.000042 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.011959658923757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3821 % Double Excitation Contribution (+/-): 0.0958 % / 0.5221 % ||T1||/||T2|| : 12.6819 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 | 15 | | 0.700712 | | 7 2 | 1 1 | 7 | | 0.700712 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004582 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004582 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008215 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005566 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008215 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005566 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006177 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006177 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005436 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003857 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013601 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005637 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003873 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007347 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007347 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003873 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003160 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003160 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005891 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013601 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005637 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005436 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003857 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003890 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003890 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007762 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012498 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003787 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003164 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004628 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004303 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003217 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003673 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006704 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004047 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003760 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003651 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003276 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003976 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003514 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005841 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004581 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006008 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013808 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003460 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003504 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012783 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004190 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003890 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004729 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003313 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005803 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004089 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004480 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004672 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007762 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003217 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003673 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003276 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004628 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006704 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012498 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004303 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003651 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004047 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003760 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003787 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003164 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003976 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005841 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003514 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003504 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003890 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003313 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004581 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004089 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006008 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013808 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004190 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005803 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004729 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012783 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004480 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003460 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004672 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005976 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006547 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003642 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003883 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005400 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004692 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004849 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009116 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005238 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007269 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004272 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005284 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004059 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003604 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003307 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005062 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005976 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006547 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005891 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004692 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004849 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003883 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003642 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005238 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007269 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004272 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005284 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004059 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005062 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009116 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005400 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003604 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9357 % Double Excitation Contribution (+/-): 0.1106 % / 0.9538 % ||T1||/||T2|| : 9.6414 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 | 15 | | 0.700382 | | 7 2 | 1 1 | 7 | | -0.700382 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.036712 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.036712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020633 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.085034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086153 2.344344 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.086153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086116 2.343325 Converged root to diff. 0.000037 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.042744537461985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3812 % Double Excitation Contribution (+/-): 0.0955 % / 0.5233 % ||T1||/||T2|| : 12.6730 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 | 15 | | 0.700679 | | 7 2 | 1 1 | 7 | | 0.700679 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004592 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004592 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008256 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005587 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008256 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005587 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006185 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006185 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005539 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003913 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013685 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005685 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003878 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007345 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007345 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003878 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003159 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003159 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005840 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013685 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005685 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005539 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003913 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003895 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003895 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007764 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012496 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003789 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003162 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004629 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004304 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003217 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003671 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006704 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004048 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003760 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003647 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003278 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003997 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003515 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005854 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004586 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005930 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013800 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003458 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003506 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012780 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004191 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003888 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004731 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003314 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005803 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004089 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004480 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004674 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007764 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003217 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003671 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003278 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004629 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006704 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012496 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004304 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003647 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004048 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003760 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003789 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003162 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003997 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005854 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003515 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003506 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003888 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003314 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004586 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004089 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005930 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013800 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004191 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005803 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004731 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012780 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004480 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003458 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004674 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005976 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006547 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003524 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003883 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005397 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004809 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004847 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009108 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005172 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007268 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004268 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005280 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004055 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003603 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003304 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005064 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005976 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006547 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005840 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004809 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004847 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003883 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003524 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005172 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007268 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004268 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005280 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004055 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005064 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009108 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005397 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003603 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003147 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5520349153 Total MP2 energy: -109.2065137621 Total CC2 energy: -109.2678773351 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5858227 | 15.94105 | 128573.223 | 80.50 | | ^1Ag | 2 | 0.6267477 | 17.05467 | 137555.219 | 88.46 | | ^1Ag | 3 | 0.6700961 | 18.23424 | 147069.093 | 54.41 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5358851 | 14.58218 | 117613.186 | 94.54 | | ^3Ag | 2 | 0.6131395 | 16.68438 | 134568.570 | 96.64 | | ^3Ag | 3 | 0.6931227 | 18.86083 | 152122.842 | 84.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4533295 | 12.33572 | 99494.317 | 74.93 | | ^1B3u | 2 | 0.6649092 | 18.09310 | 145930.696 | 93.82 | | ^1B3u | 3 | 0.7339005 | 19.97045 | 161072.529 | 84.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4007689 | 10.90548 | 87958.605 | 94.21 | | ^3B3u | 2 | 0.6436293 | 17.51404 | 141260.297 | 98.06 | | ^3B3u | 3 | 0.7143644 | 19.43884 | 156784.863 | 91.77 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4533292 | 12.33572 | 99494.262 | 74.93 | | ^1B2u | 2 | 0.6649093 | 18.09310 | 145930.716 | 93.82 | | ^1B2u | 3 | 0.7339029 | 19.97051 | 161073.073 | 84.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4007690 | 10.90548 | 87958.633 | 94.21 | | ^3B2u | 2 | 0.6436289 | 17.51403 | 141260.220 | 98.06 | | ^3B2u | 3 | 0.7143694 | 19.43898 | 156785.966 | 91.77 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6918245 | 18.82550 | 151837.915 | 44.95 | | ^1B1g | 2 | 0.7007424 | 19.06817 | 153795.168 | 45.33 | | ^1B1g | 3 | 0.8169795 | 22.23114 | 179306.277 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6990481 | 19.02207 | 153423.321 | 79.25 | | ^3B1g | 2 | 0.6996416 | 19.03822 | 153553.590 | 76.06 | | ^3B1g | 3 | 0.8174107 | 22.24288 | 179400.919 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2902803 | 7.89893 | 63709.153 | 96.65 | | ^1B1u | 2 | 0.3448363 | 9.38347 | 75682.813 | 95.46 | | ^1B1u | 3 | 0.4748710 | 12.92190 | 104222.140 | 92.89 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1639164 | 4.46039 | 35975.487 | 99.25 | | ^3B1u | 2 | 0.2141090 | 5.82620 | 46991.502 | 99.21 | | ^3B1u | 3 | 0.3336950 | 9.08030 | 73237.582 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2491966 | 6.78099 | 54692.338 | 93.46 | | ^1B2g | 2 | 0.4165212 | 11.33412 | 91415.838 | 96.96 | | ^1B2g | 3 | 0.6493712 | 17.67029 | 142520.494 | 79.23 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2142509 | 5.83006 | 47022.632 | 98.19 | | ^3B2g | 2 | 0.3725744 | 10.13826 | 81770.623 | 99.13 | | ^3B2g | 3 | 0.6372305 | 17.33993 | 139855.937 | 95.53 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2491966 | 6.78099 | 54692.338 | 93.46 | | ^1B3g | 2 | 0.4165212 | 11.33412 | 91415.838 | 96.96 | | ^1B3g | 3 | 0.6493712 | 17.67029 | 142520.494 | 79.23 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2142509 | 5.83006 | 47022.632 | 98.19 | | ^3B3g | 2 | 0.3725744 | 10.13826 | 81770.623 | 99.13 | | ^3B3g | 3 | 0.6372305 | 17.33993 | 139855.937 | 95.53 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2584645 | 7.03318 | 56726.411 | 97.25 | | ^1Au | 2 | 0.2902804 | 7.89893 | 63709.191 | 96.65 | | ^1Au | 3 | 0.8733344 | 23.76464 | 191674.736 | 89.34 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2141075 | 5.82616 | 46991.172 | 99.21 | | ^3Au | 2 | 0.2546351 | 6.92897 | 55885.942 | 98.96 | | ^3Au | 3 | 0.8702638 | 23.68108 | 191000.823 | 97.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6820546195 2 ^1Ag -108.6411296351 3 ^1Ag -108.5977812357 1 ^3Ag -108.7319922240 2 ^3Ag -108.6547378114 3 ^3Ag -108.5747546627 1 ^1B3u -108.8145478657 2 ^1B3u -108.6029681565 3 ^1B3u -108.5339768848 1 ^3B3u -108.8671084381 2 ^3B3u -108.6242480584 3 ^3B3u -108.5535129297 1 ^1B2u -108.8145481163 2 ^1B2u -108.6029680613 3 ^1B2u -108.5339744087 1 ^3B2u -108.8671083104 2 ^3B2u -108.6242484094 3 ^3B2u -108.5535079064 1 ^1B1g -108.5760528837 2 ^1B1g -108.5671349813 3 ^1B1g -108.4508978144 1 ^3B1g -108.5688292432 2 ^3B1g -108.5682356945 3 ^3B1g -108.4504665968 1 ^1B1u -108.9775970712 2 ^1B1u -108.9230410630 3 ^1B1u -108.7930063178 1 ^3B1u -109.1039609551 2 ^3B1u -109.0537682938 3 ^3B1u -108.9341823562 1 ^1B2g -109.0186807030 2 ^1B2g -108.8513561261 3 ^1B2g -108.6185061792 1 ^3B2g -109.0536264553 2 ^3B2g -108.8953029583 3 ^3B2g -108.6306467912 1 ^1B3g -109.0186807030 2 ^1B3g -108.8513561261 3 ^1B3g -108.6185061792 1 ^3B3g -109.0536264553 2 ^3B3g -108.8953029583 3 ^3B3g -108.6306467912 1 ^1Au -109.0094127857 2 ^1Au -108.9775969007 3 ^1Au -108.3945429721 1 ^3Au -109.0537697980 2 ^3Au -109.0132422464 3 ^3Au -108.3976135443 Total SCF energy: -108.5520349153 Total RSTAR energy: -109.2678773351 Total CCSD energy: -109.0654406653 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2321535 | 6.31722 | 50951.807 | 0.93 | | ^1Ag | 2 | 0.2963913 | 8.06522 | 65050.377 | 0.03 | | ^1Ag | 3 | 0.3634106 | 9.88891 | 79759.417 | 4.94 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4148202 | 11.28783 | 91042.514 | 9.54 | | ^3Ag | 2 | 0.4245241 | 11.55189 | 93172.260 | 2.01 | | ^3Ag | 3 | 0.5376649 | 14.63061 | 118003.807 | 94.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3375259 | 9.18455 | 74078.377 | 15.60 | | ^1B3u | 2 | 0.3798050 | 10.33502 | 83357.567 | 0.03 | | ^1B3u | 3 | 0.4306513 | 11.71862 | 94517.038 | 6.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3004523 | 8.17572 | 65941.662 | 1.78 | | ^3B3u | 2 | 0.3499588 | 9.52286 | 76807.077 | 55.66 | | ^3B3u | 3 | 0.3955648 | 10.76386 | 86816.430 | 76.19 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3375258 | 9.18455 | 74078.359 | 15.60 | | ^1B2u | 2 | 0.3798050 | 10.33502 | 83357.558 | 0.03 | | ^1B2u | 3 | 0.4306513 | 11.71862 | 94517.035 | 6.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3004523 | 8.17572 | 65941.662 | 1.78 | | ^3B2u | 2 | 0.3499588 | 9.52286 | 76807.077 | 55.66 | | ^3B2u | 3 | 0.3955646 | 10.76386 | 86816.390 | 76.19 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2963912 | 8.06521 | 65050.345 | 0.02 | | ^1B1g | 2 | 0.3634143 | 9.88901 | 79760.213 | 2.75 | | ^1B1g | 3 | 0.3739274 | 10.17508 | 82067.572 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2317343 | 6.30581 | 50859.810 | 0.18 | | ^3B1g | 2 | 0.2927013 | 7.96481 | 64240.504 | 0.61 | | ^3B1g | 3 | 0.3889471 | 10.58379 | 85364.011 | 6.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1821319 | 4.95606 | 39973.334 | 94.66 | | ^1B1u | 2 | 0.2711036 | 7.37710 | 59500.359 | 94.97 | | ^1B1u | 3 | 0.5641058 | 15.35010 | 123806.916 | 91.27 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0154797 | 0.42122 | 3397.397 | 99.44 | | ^3B1u | 2 | 0.0968402 | 2.63516 | 21253.971 | 99.30 | | ^3B1u | 3 | 0.2561802 | 6.97102 | 56225.064 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1790580 | 4.87242 | 39298.685 | 94.55 | | ^1B2g | 2 | 0.3111417 | 8.46660 | 68287.707 | 95.81 | | ^1B2g | 3 | 0.5554943 | 15.11577 | 121916.900 | 54.53 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1332703 | 3.62647 | 29249.453 | 98.86 | | ^3B2g | 2 | 0.2625770 | 7.14508 | 57628.979 | 99.05 | | ^3B2g | 3 | 0.5698069 | 15.50524 | 125058.166 | 88.59 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1790580 | 4.87242 | 39298.685 | 94.55 | | ^1B3g | 2 | 0.3111417 | 8.46660 | 68287.707 | 95.81 | | ^1B3g | 3 | 0.5554943 | 15.11577 | 121916.900 | 54.53 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1332703 | 3.62647 | 29249.453 | 98.86 | | ^3B3g | 2 | 0.2625770 | 7.14508 | 57628.979 | 99.05 | | ^3B3g | 3 | 0.5698069 | 15.50524 | 125058.166 | 88.59 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1584277 | 4.31104 | 34770.855 | 96.37 | | ^1Au | 2 | 0.1821319 | 4.95606 | 39973.342 | 94.66 | | ^1Au | 3 | 0.7987120 | 21.73406 | 175297.014 | 75.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0968403 | 2.63516 | 21253.983 | 99.30 | | ^3Au | 2 | 0.1381170 | 3.75835 | 30313.169 | 98.87 | | ^3Au | 3 | 0.7204933 | 19.60562 | 158130.006 | 3.71 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8332871473 2 ^1Ag -108.7690493351 3 ^1Ag -108.7020300175 1 ^3Ag -108.6506204449 2 ^3Ag -108.6409166093 3 ^3Ag -108.5277757559 1 ^1B3u -108.7279147396 2 ^1B3u -108.6856356393 3 ^1B3u -108.6347893498 1 ^3B3u -108.7649883446 2 ^3B3u -108.7154818676 3 ^3B3u -108.6698759015 1 ^1B2u -108.7279148238 2 ^1B2u -108.6856356818 3 ^1B2u -108.6347893641 1 ^3B2u -108.7649883442 2 ^3B2u -108.7154818699 3 ^3B2u -108.6698760817 1 ^1B1g -108.7690494828 2 ^1B1g -108.7020263931 3 ^1B1g -108.6915132924 1 ^3B1g -108.8337063196 2 ^3B1g -108.7727393911 3 ^3B1g -108.6764936078 1 ^1B1u -108.8833087524 2 ^1B1u -108.7943370804 3 ^1B1u -108.5013348454 1 ^3B1u -109.0499609849 2 ^3B1u -108.9686004471 3 ^3B1u -108.8092604202 1 ^1B2g -108.8863826783 2 ^1B2g -108.7542989739 3 ^1B2g -108.5099463911 1 ^3B2g -108.9321703517 2 ^3B2g -108.8028637141 3 ^3B2g -108.4956337291 1 ^1B3g -108.8863826783 2 ^1B3g -108.7542989739 3 ^1B3g -108.5099463911 1 ^3B3g -108.9321703517 2 ^3B3g -108.8028637141 3 ^3B3g -108.4956337291 1 ^1Au -108.9070129914 2 ^1Au -108.8833087157 3 ^1Au -108.2667286934 1 ^3Au -108.9686003945 2 ^3Au -108.9273237020 3 ^3Au -108.3449473395 Total SCF energy: -108.5520349153 Total RSTAR energy: -109.0654406653 Total CC3 energy: -109.1288601671 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1759935 | 4.78903 | 38626.108 | 0.71 | | ^1Ag | 2 | 0.2488188 | 6.77070 | 54609.413 | 0.02 | | ^1Ag | 3 | 0.3008459 | 8.18643 | 66028.051 | 1.44 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3317333 | 9.02692 | 72807.042 | 5.30 | | ^3Ag | 2 | 0.3510526 | 9.55263 | 77047.144 | 1.45 | | ^3Ag | 3 | 0.5198238 | 14.14512 | 114088.127 | 80.24 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2638974 | 7.18101 | 57918.777 | 7.04 | | ^1B3u | 2 | 0.3098159 | 8.43052 | 67996.720 | 0.03 | | ^1B3u | 3 | 0.3548858 | 9.65693 | 77888.430 | 1.01 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2239350 | 6.09358 | 49148.044 | 1.81 | | ^3B3u | 2 | 0.2744727 | 7.46878 | 60239.788 | 14.54 | | ^3B3u | 3 | 0.2927509 | 7.96616 | 64251.402 | 0.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2638974 | 7.18101 | 57918.777 | 7.04 | | ^1B2u | 2 | 0.3098159 | 8.43052 | 67996.720 | 0.03 | | ^1B2u | 3 | 0.3548858 | 9.65693 | 77888.430 | 1.01 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2239350 | 6.09358 | 49148.044 | 1.81 | | ^3B2u | 2 | 0.2744715 | 7.46875 | 60239.540 | 14.55 | | ^3B2u | 3 | 0.3339636 | 9.08761 | 73296.539 | 2.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2488186 | 6.77070 | 54609.367 | 0.02 | | ^1B1g | 2 | 0.3008403 | 8.18628 | 66026.814 | 0.78 | | ^1B1g | 3 | 0.3127281 | 8.50976 | 68635.880 | 0.65 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1795392 | 4.88551 | 39404.289 | 0.19 | | ^3B1g | 2 | 0.2312418 | 6.29241 | 50751.704 | 0.53 | | ^3B1g | 3 | 0.3300674 | 8.98159 | 72441.414 | 2.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1456311 | 3.96282 | 31962.322 | 96.16 | | ^1B1u | 2 | 0.1775488 | 4.83135 | 38967.456 | 96.48 | | ^1B1u | 3 | 0.4085756 | 11.11791 | 89671.974 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0279484 | 0.76052 | 6133.975 | 99.37 | | ^3B1u | 2 | 0.0861193 | 2.34343 | 18901.000 | 99.38 | | ^3B1u | 3 | 0.2454524 | 6.67910 | 53870.580 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1594328 | 4.33839 | 34991.458 | 95.12 | | ^1B2g | 2 | 0.2819714 | 7.67283 | 61885.579 | 96.09 | | ^1B2g | 3 | 0.4922246 | 13.39411 | 108030.803 | 36.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1213913 | 3.30323 | 26642.319 | 98.90 | | ^3B2g | 2 | 0.2439017 | 6.63690 | 53530.228 | 99.07 | | ^3B2g | 3 | 0.5051878 | 13.74686 | 110875.916 | 22.22 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1594328 | 4.33839 | 34991.458 | 95.12 | | ^1B3g | 2 | 0.2819714 | 7.67283 | 61885.579 | 96.09 | | ^1B3g | 3 | 0.4922246 | 13.39411 | 108030.803 | 36.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1213913 | 3.30323 | 26642.319 | 98.90 | | ^3B3g | 2 | 0.2439017 | 6.63690 | 53530.228 | 99.07 | | ^3B3g | 3 | 0.5051878 | 13.74686 | 110875.916 | 22.22 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1252693 | 3.40875 | 27493.437 | 97.57 | | ^1Au | 2 | 0.1456260 | 3.96269 | 31961.212 | 96.16 | | ^1Au | 3 | 0.7247329 | 19.72099 | 159060.492 | 1.29 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0861156 | 2.34333 | 18900.196 | 99.38 | | ^3Au | 2 | 0.1169005 | 3.18102 | 25656.696 | 98.94 | | ^3Au | 3 | 0.6061157 | 16.49325 | 133027.009 | 1.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9528666665 2 ^1Ag -108.8800413731 3 ^1Ag -108.8280142284 1 ^3Ag -108.7971268715 2 ^3Ag -108.7778075437 3 ^3Ag -108.6090364062 1 ^1B3u -108.8649627980 2 ^1B3u -108.8190443109 3 ^1B3u -108.7739743640 1 ^3B3u -108.9049251996 2 ^3B3u -108.8543874930 3 ^3B3u -108.8361092359 1 ^1B2u -108.8649627980 2 ^1B2u -108.8190443109 3 ^1B2u -108.7739743640 1 ^3B2u -108.9049252003 2 ^3B2u -108.8543886230 3 ^3B2u -108.7948965616 1 ^1B1g -108.8800415792 2 ^1B1g -108.8280198645 3 ^1B1g -108.8161320845 1 ^3B1g -108.9493210134 2 ^3B1g -108.8976183867 3 ^3B1g -108.7987927966 1 ^1B1u -108.9832291091 2 ^1B1u -108.9513113704 3 ^1B1u -108.7202845879 1 ^3B1u -109.1009117213 2 ^3B1u -109.0427408753 3 ^3B1u -108.8834077412 1 ^1B2g -108.9694273540 2 ^1B2g -108.8468887177 3 ^1B2g -108.6366356068 1 ^3B2g -109.0074688289 2 ^3B2g -108.8849584982 3 ^3B2g -108.6236723190 1 ^1B3g -108.9694273540 2 ^1B3g -108.8468887177 3 ^1B3g -108.6366356068 1 ^3B3g -109.0074688289 2 ^3B3g -108.8849584982 3 ^3B3g -108.6236723190 1 ^1Au -109.0035908485 2 ^1Au -108.9832341674 3 ^1Au -108.4041272344 1 ^3Au -109.0427445375 2 ^3Au -109.0119596589 3 ^3Au -108.5227445103 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9560.065 2123.947 Date and time (Linux) : Wed Oct 9 10:09:53 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 39 minutes 21 seconds Total wall time used in DALTON: 35 minutes 24 seconds Date and time (Linux) : Wed Oct 9 10:09:53 2019 Host name : nazare020.cluster