************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:32:54 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.00000000 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 1.0000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000 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: 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.842520 0.000000 1.000000 0.000000 IC 7.842520 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 64440.89 MHz ( 2.149517 cm-1) @ Nuclear repulsion energy : 24.500000000000 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 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 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 -15.710764 -1.377456 -0.467665 Huckel EHT eigenvalues for symmetry : 2 -0.656200 Huckel EHT eigenvalues for symmetry : 3 -0.656200 Huckel EHT eigenvalues for symmetry : 5 -15.698929 -0.810175 -0.212611 Huckel EHT eigenvalues for symmetry : 6 -0.361200 Huckel EHT eigenvalues for symmetry : 7 -0.361200 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:32:55 2019 Host name : nazare090.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 -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 -108.610148846 3.10D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006777 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.970644246 6.30D-01 -3.60D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.993149 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.985848318 1.18D-01 -1.52D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.000109 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.986920180 2.52D-02 -1.07D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999456 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.986979833 3.47D-03 -5.97D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999649 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.986981089 2.97D-04 -1.26D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999636 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.986981095 2.69D-05 -6.05D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999639 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.986981095 4.30D-06 -7.58D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999639 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.986981095 5.34D-07 -2.16D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.986981095481 5.34D-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 -15.66860740 -1.49961353 -0.63665253 0.40509851 0.53522729 1.04573267 1.58276594 2.02943754 3.02772386 3.84316231 4.53056967 4.77984336 5.69643766 7.37847394 8.83656990 11.64199529 2 B3u -0.63036869 0.52079656 1.36545603 2.58351988 3.93765154 4.02748543 5.41959981 5.52492624 3 B2u -0.63036869 0.52079656 1.36545603 2.58351988 3.93765154 4.02748543 5.41959981 5.52492624 4 B1g 1.04573267 3.84316231 4.77984336 5 B1u -15.66409231 -0.76527181 0.41930354 0.73930838 1.13561779 1.52737383 1.88924042 2.36397251 4.55912485 4.91382431 5.09430571 5.40049578 6.31202719 11.10954755 12.12822854 24.63832930 6 B2g 0.18000472 0.71571446 1.93742371 3.19659652 4.47974528 4.77541090 6.23050637 7.03936253 7 B3g 0.18000472 0.71571446 1.93742371 3.19659652 4.47974528 4.77541090 6.23050637 7.03936253 8 Au 1.52737383 4.91382431 5.40049578 E(LUMO) : 0.18000472 au (symmetry 7) - E(HOMO) : -0.63036869 au (symmetry 2) ------------------------------------------ gap : 0.81037341 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.164 0.032 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.986981095481 @ Nuclear repulsion: 24.500000000000 @ Electronic energy: -133.486981095481 @ Final gradient norm: 0.000000533979 Date and time (Linux) : Wed Oct 9 08:32:55 2019 Host name : nazare090.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 0.7040 -0.0296 0.0125 0.0362 0.0495 -0.0000 -0.2279 2 N :s -0.0088 0.5989 0.2673 -0.1687 0.1458 -0.0000 -1.2652 3 N :s 0.0044 -0.0039 -0.0155 -0.5494 0.0535 0.0000 0.8254 4 N :s 0.0000 -0.1321 0.1997 2.1616 0.1072 0.0000 -1.3373 5 N :pz -0.0057 -0.3779 0.7108 -0.1474 -0.0811 -0.0000 0.2854 6 N :pz 0.0039 0.0802 -0.0707 -0.0796 -0.8269 0.0000 -0.8694 7 N :pz 0.0020 0.1067 -0.0936 -0.1084 1.3965 0.0000 0.8682 8 N :dxx 0.0006 -0.0041 0.0030 -0.0582 -0.0085 0.0032 0.1028 9 N :dyy 0.0006 -0.0041 0.0030 -0.0582 -0.0085 -0.0032 0.1028 10 N :dzz 0.0011 0.0143 -0.0134 -0.0706 0.0349 -0.0000 0.1182 11 N :dxx 0.0015 -0.0073 -0.0045 -0.4085 0.0509 -0.3009 0.8459 12 N :dyy 0.0015 -0.0073 -0.0045 -0.4085 0.0509 0.3009 0.8459 13 N :dzz 0.0011 0.0065 -0.0162 -0.4477 -0.0384 0.0000 0.1603 14 N :fxxz -0.0002 -0.0007 -0.0003 -0.0022 0.0538 0.0019 0.0348 15 N :fyyz -0.0002 -0.0007 -0.0003 -0.0022 0.0538 -0.0019 0.0348 16 N :fzzz -0.0001 -0.0046 0.0029 0.0067 0.0665 -0.0000 0.0695 Orbital 8 9 10 11 12 13 1 N :s 0.5394 0.2396 0.0000 -0.3067 0.0000 0.4727 2 N :s 2.4546 0.9983 -0.0000 -1.1511 0.0000 1.4859 3 N :s -0.3680 0.1688 0.0000 0.7069 -0.0000 -0.7510 4 N :s 0.0044 -0.7214 -0.0000 -0.1844 -0.0000 -0.0249 5 N :pz 1.0848 -2.2765 -0.0000 0.2851 -0.0000 0.1330 6 N :pz -1.8891 3.7168 0.0000 -1.2490 0.0000 -4.1199 7 N :pz 0.4654 0.5441 0.0000 0.5123 0.0000 0.4631 8 N :dxx -0.0690 -0.0121 0.0990 -0.1160 -0.3991 -0.0738 9 N :dyy -0.0690 -0.0121 -0.0990 -0.1160 0.3991 -0.0738 10 N :dzz -0.0374 -0.0070 -0.0000 0.5811 0.0000 -0.1082 11 N :dxx -0.2451 0.1787 -0.0992 0.4540 0.1651 -0.2612 12 N :dyy -0.2451 0.1787 0.0992 0.4540 -0.1651 -0.2612 13 N :dzz -0.9272 -0.4159 0.0000 -0.2052 -0.0000 -0.1336 14 N :fxxz 0.1083 -0.1751 -0.2931 0.1230 -0.0896 0.6002 15 N :fyyz 0.1083 -0.1751 0.2931 0.1230 0.0896 0.6002 16 N :fzzz 0.1505 -0.3519 -0.0000 0.1908 -0.0000 0.6762 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6381 -0.0735 0.0442 -3.0576 -0.0000 -0.6006 -0.3532 2 N :px -0.0223 -1.0223 0.5397 4.7115 0.0000 0.3803 3.4280 3 N :px -0.0425 0.8133 -0.1640 0.4104 -0.0000 0.2028 -0.2774 4 N :dxz -0.0214 0.0167 0.0027 0.0352 -0.0000 -0.5489 -0.4856 5 N :dxz -0.0382 0.0527 0.6615 0.0403 0.0000 0.3395 0.2948 6 N :fxxx -0.0001 0.0731 -0.0284 -0.3300 -0.1369 -0.0436 -0.4575 7 N :fxyy -0.0001 0.0731 -0.0284 -0.3300 0.4106 -0.0436 -0.4575 8 N :fxzz 0.0065 0.0699 -0.0203 -0.3780 -0.0000 0.2235 -0.6821 Orbital 8 1 N :px 0.8955 2 N :px -3.2734 4 N :dxz -0.4439 5 N :dxz 0.2777 6 N :fxxx 0.5538 7 N :fxyy 0.5538 8 N :fxzz 0.0992 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6381 -0.0735 0.0442 -3.0576 0.0000 -0.6006 -0.3532 2 N :py -0.0223 -1.0223 0.5397 4.7115 -0.0000 0.3803 3.4280 3 N :py -0.0425 0.8133 -0.1640 0.4104 0.0000 0.2028 -0.2774 4 N :dyz -0.0214 0.0167 0.0027 0.0352 -0.0000 -0.5489 -0.4856 5 N :dyz -0.0382 0.0527 0.6615 0.0403 0.0000 0.3395 0.2948 6 N :fxxy -0.0001 0.0731 -0.0284 -0.3300 0.4106 -0.0436 -0.4575 7 N :fyyy -0.0001 0.0731 -0.0284 -0.3300 -0.1369 -0.0436 -0.4575 8 N :fyzz 0.0065 0.0699 -0.0203 -0.3780 0.0000 0.2235 -0.6821 Orbital 8 1 N :py 0.8955 2 N :py -3.2734 4 N :dyz -0.4439 5 N :dyz 0.2777 6 N :fxxy 0.5538 7 N :fyyy 0.5538 8 N :fyzz 0.0992 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0065 -0.1981 0.7982 2 N :dxy 0.6017 0.1985 -0.3302 3 N :fxyz -0.0038 0.5862 0.1792 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7045 0.0017 -0.0432 -0.0166 0.0481 -0.0000 0.1151 2 N :s -0.0090 0.6391 -0.4465 0.0326 -0.2993 -0.0000 0.8657 3 N :s 0.0036 0.0062 -0.1663 0.9297 -0.2378 -0.0000 -1.5717 4 N :s -0.0024 0.0296 -5.1194 -15.6836 8.9163 0.0000 6.5351 5 N :pz -0.0046 0.3359 -0.0128 0.2171 0.6560 0.0000 0.7932 6 N :pz 0.0048 -0.0246 0.1181 0.8617 -0.5064 -0.0000 0.5398 7 N :pz 0.0022 -0.0240 3.2233 5.0921 -3.7559 -0.0000 -1.4285 8 N :dxx 0.0005 0.0022 -0.0239 0.0931 -0.0355 0.0110 -0.1731 9 N :dyy 0.0005 0.0022 -0.0239 0.0931 -0.0355 -0.0110 -0.1731 10 N :dzz 0.0013 -0.0012 -0.0110 0.0589 0.0232 0.0000 -0.1363 11 N :dxx 0.0014 0.0063 -0.0584 0.7958 -0.3996 -0.4622 -1.1614 12 N :dyy 0.0014 0.0063 -0.0584 0.7958 -0.3996 0.4622 -1.1614 13 N :dzz 0.0013 -0.0007 -0.2884 0.4477 0.3476 -0.0000 -1.5480 14 N :fxxz -0.0001 0.0012 0.0131 -0.0340 0.0024 0.0048 0.0354 15 N :fyyz -0.0001 0.0012 0.0131 -0.0340 0.0024 -0.0048 0.0354 16 N :fzzz -0.0004 0.0013 0.0243 0.0145 -0.0448 0.0000 0.0311 Orbital 8 9 10 11 12 1 N :s 0.3786 -0.0767 0.0000 -0.0440 -0.0000 2 N :s 1.9799 0.0954 0.0000 -0.1332 -0.0000 3 N :s -0.3799 1.7933 -0.0000 0.0913 0.0000 4 N :s 8.4128 0.0455 0.0000 2.0843 -0.0000 5 N :pz -1.2745 1.2923 0.0000 -1.3576 0.0000 6 N :pz -0.0173 -3.1480 -0.0000 1.0204 -0.0000 7 N :pz -2.8348 -1.2508 -0.0000 -0.2515 0.0000 8 N :dxx -0.0304 0.2575 0.4106 0.0887 0.0982 9 N :dyy -0.0304 0.2575 -0.4106 0.0887 -0.0982 10 N :dzz -0.0779 0.2075 -0.0000 0.0250 0.0000 11 N :dxx -0.8158 0.4996 -0.3024 -0.2733 0.1297 12 N :dyy -0.8158 0.4996 0.3024 -0.2733 -0.1297 13 N :dzz 0.2768 1.6888 -0.0000 0.0471 -0.0000 14 N :fxxz -0.0769 -0.0813 0.1106 0.3052 -0.4781 15 N :fyyz -0.0769 -0.0813 -0.1106 0.3052 0.4781 16 N :fzzz -0.0607 -0.2724 -0.0000 -0.2514 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6585 0.3245 -0.6624 -3.2758 -0.0000 -0.3884 -2.2025 2 N :px -0.1301 0.9062 -0.1443 5.5383 0.0000 0.4095 7.9939 3 N :px 0.5751 -1.7724 -0.9211 0.4746 0.0000 0.8551 0.0430 4 N :dxz 0.0136 -0.0061 -0.0207 0.0057 0.0000 0.4944 0.2399 5 N :dxz -0.0087 0.2523 1.8089 -0.8052 -0.0000 -1.5471 -1.1024 6 N :fxxx 0.0112 -0.0580 -0.0252 -0.3031 -0.1532 0.0543 -0.9048 7 N :fxyy 0.0112 -0.0580 -0.0252 -0.3031 0.4596 0.0543 -0.9048 8 N :fxzz 0.0128 -0.0939 -0.1371 -0.3961 -0.0000 0.6429 -0.6593 Orbital 8 1 N :px 0.6648 2 N :px -2.1223 3 N :px -0.4351 4 N :dxz 0.8380 5 N :dxz 1.2374 6 N :fxxx 0.1980 7 N :fxyy 0.1980 8 N :fxzz -0.7813 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6585 0.3245 -0.6624 -3.2758 0.0000 -0.3884 -2.2025 2 N :py -0.1301 0.9062 -0.1443 5.5383 -0.0000 0.4095 7.9939 3 N :py 0.5751 -1.7724 -0.9211 0.4746 0.0000 0.8551 0.0430 4 N :dyz 0.0136 -0.0061 -0.0207 0.0057 0.0000 0.4944 0.2399 5 N :dyz -0.0087 0.2523 1.8089 -0.8052 -0.0000 -1.5471 -1.1024 6 N :fxxy 0.0112 -0.0580 -0.0252 -0.3031 0.4596 0.0543 -0.9048 7 N :fyyy 0.0112 -0.0580 -0.0252 -0.3031 -0.1532 0.0543 -0.9048 8 N :fyzz 0.0128 -0.0939 -0.1371 -0.3961 0.0000 0.6429 -0.6593 Orbital 8 1 N :py 0.6648 2 N :py -2.1223 3 N :py -0.4351 4 N :dyz 0.8380 5 N :dyz 1.2374 6 N :fxxy 0.1980 7 N :fyyy 0.1980 8 N :fyzz -0.7813 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0220 -0.8212 -0.1964 2 N :dxy 0.9244 0.6048 -0.2593 3 N :fxyz -0.0096 -0.2212 0.9562 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 08:32:55 2019 Host name : nazare090.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.3849043976304358 Iter. 1: Coupled cluster CC2 energy : -109.3846924007741279 Iter. 2: Coupled cluster CC2 energy : -109.3899771993455659 Iter. 3: Coupled cluster CC2 energy : -109.3907897881350948 Iter. 4: Coupled cluster CC2 energy : -109.3907167725995038 Iter. 5: Coupled cluster CC2 energy : -109.3907160774040221 Iter. 6: Coupled cluster CC2 energy : -109.3907183015136724 Iter. 7: Coupled cluster CC2 energy : -109.3907182129094764 Iter. 8: Coupled cluster CC2 energy : -109.3907181352065692 Iter. 9: Coupled cluster CC2 energy : -109.3907181326324292 CC2 energy converged to within 0.10D-07 is -109.390718132632 Final 2-norm of the CC vector function: 3.72297144D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9869810955 Total MP2 energy: -109.3849043976 Total CC2 energy: -109.3907181326 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6782994715 18.4574675280 2 0.7885555869 21.4576890454 3 0.8136618062 22.1408640268 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.712418661145904 @@ 1 2 -108.602162545755149 @@ 1 3 -108.577056326383399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8121 % Double Excitation Contribution : 5.1879 % ||T1||/||T2|| : 4.2750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.963935 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.098518 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.098518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194743 Printed all double excitations greater than 0.045554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5659 % Double Excitation Contribution : 3.4341 % ||T1||/||T2|| : 5.3028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.738501 | | 2 2 | 1 1 | 40 | | -0.346983 | | 3 3 | 1 1 | 47 | | -0.346983 | | 5 5 | 1 2 | 68 | | 0.415912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.037482 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.043878 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.058216 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.058216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196536 Printed all double excitations greater than 0.037063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9941 % Double Excitation Contribution : 8.0059 % ||T1||/||T2|| : 3.3898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.508614 | | 5 5 | 1 2 | 68 | | 0.801413 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.122818 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.122818 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.082275 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.082275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.191827 Printed all double excitations greater than 0.056589 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6306770844 17.1615964568 2 0.7454520585 20.2847823743 3 0.7895127932 21.4837359540 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.760041048203291 @@ 1 2 -108.645266074120116 @@ 1 3 -108.601205339448939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5336 % Double Excitation Contribution (+/-): 0.5008 % / 0.9657 % ||T1||/||T2|| : 8.1971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.963684 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.032454 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.032454 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.044232 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.044232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9798 % Double Excitation Contribution (+/-): 0.3054 % / 0.7148 % ||T1||/||T2|| : 9.8500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.739511 | | 5 5 | 1 2 | 68 | | -0.608343 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.023196 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.023196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9043 % Double Excitation Contribution (+/-): 0.4064 % / 0.6893 % ||T1||/||T2|| : 9.5009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.392845 | | 2 2 | 1 1 | 40 | | 0.627897 | | 3 3 | 1 1 | 47 | | 0.627897 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.022290 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.023492 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.023492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020935 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5298411706 14.4177116630 2 0.7323315364 19.9277548071 3 0.7562879128 20.5796409684 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.860876962048081 @@ 2 2 -108.658386596192685 @@ 2 3 -108.634430219839302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3613 % Double Excitation Contribution : 6.6387 % ||T1||/||T2|| : 3.7501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.951271 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.142668 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.113433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193247 Printed all double excitations greater than 0.051531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0269 % Double Excitation Contribution : 2.9731 % ||T1||/||T2|| : 5.7127 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 | 22 | | 0.975735 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070451 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.050724 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.035650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0664 % Double Excitation Contribution : 4.9336 % ||T1||/||T2|| : 4.3897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.963042 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.053696 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.045778 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.090150 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.089736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195004 Printed all double excitations greater than 0.044423 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4327906088 11.7768315396 2 0.7036003457 19.1459393373 3 0.7513169138 20.4443732056 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.957927523792790 @@ 2 2 -108.687117786923878 @@ 2 3 -108.639401218805745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5896 % Double Excitation Contribution (+/-): 0.3646 % / 1.0458 % ||T1||/||T2|| : 8.3607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.971778 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.037111 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.037050 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.050720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0523 % Double Excitation Contribution (+/-): 0.3145 % / 0.6332 % ||T1||/||T2|| : 10.2235 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 | 22 | | 0.907167 | | 2 1 | 1 3 | 15 | | 0.386524 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.019963 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.022929 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.023993 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.019600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4377 % Double Excitation Contribution (+/-): 0.4358 % / 1.1265 % ||T1||/||T2|| : 7.9377 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 | 22 | | -0.384440 | | 2 1 | 1 3 | 15 | | 0.908753 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.026593 | | 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | -0.030621 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.040249 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.041512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024999 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5298411706 14.4177116630 2 0.7323315364 19.9277548071 3 0.7562879128 20.5796409684 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.860876962048067 @@ 3 2 -108.658386596192685 @@ 3 3 -108.634430219839274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3613 % Double Excitation Contribution : 6.6387 % ||T1||/||T2|| : 3.7501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.951271 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.113433 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.142668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193247 Printed all double excitations greater than 0.051531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0269 % Double Excitation Contribution : 2.9731 % ||T1||/||T2|| : 5.7127 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 | 25 | | 0.975735 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.050724 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070451 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.035650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0664 % Double Excitation Contribution : 4.9336 % ||T1||/||T2|| : 4.3897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.963042 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.053696 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.045778 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.089736 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.090150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195004 Printed all double excitations greater than 0.044423 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4327906088 11.7768315396 2 0.7036003457 19.1459393373 3 0.7513169138 20.4443732056 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.957927523792776 @@ 3 2 -108.687117786923878 @@ 3 3 -108.639401218805730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5896 % Double Excitation Contribution (+/-): 0.3646 % / 1.0458 % ||T1||/||T2|| : 8.3607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.971778 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.050720 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.037111 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.037050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0523 % Double Excitation Contribution (+/-): 0.3145 % / 0.6332 % ||T1||/||T2|| : 10.2235 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 | 25 | | 0.907167 | | 3 1 | 1 3 | 15 | | 0.386524 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.022929 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.019963 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.023993 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.019600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4377 % Double Excitation Contribution (+/-): 0.4358 % / 1.1265 % ||T1||/||T2|| : 7.9377 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 | 25 | | -0.384440 | | 3 1 | 1 3 | 15 | | 0.908753 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.026593 | | 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | -0.030621 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.041512 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.040249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024999 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 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 0.8218764343 22.3643954257 2 0.8263378088 22.4857956024 3 1.2078717694 32.8678627934 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.568841698375962 @@ 4 2 -108.564380323833959 @@ 4 3 -108.182846363237189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8832 % Double Excitation Contribution : 3.1168 % ||T1||/||T2|| : 5.5753 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 | 17 | | 0.695003 | | 3 2 | 1 1 | 10 | | 0.695020 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.037357 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.035466 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.035466 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.037357 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.040191 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.040190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1179 % Double Excitation Contribution : 2.8821 % ||T1||/||T2|| : 5.8049 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 | 17 | | 0.695875 | | 3 2 | 1 1 | 10 | | -0.695873 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.035971 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.035971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8532 % Double Excitation Contribution : 5.1468 % ||T1||/||T2|| : 4.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.973422 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.091328 | | 6 5 3 1 | 3 4 1 2 | 20 18 | 8730 | -0.045542 | | 4 5 5 1 | 3 4 1 2 | 28 18 | 8738 | -0.045542 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.085953 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.085953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194785 Printed all double excitations greater than 0.045373 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8087594074 22.0074629682 2 0.8270763469 22.5058922461 3 1.1994403134 32.6384312051 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.581958725232354 @@ 4 2 -108.563641785745531 @@ 4 3 -108.191277819221213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1850 % Double Excitation Contribution (+/-): 0.1802 % / 0.6349 % ||T1||/||T2|| : 11.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.702965 | | 3 2 | 1 1 | 10 | | 0.702974 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 16 8 | (-) 387 | -0.004183 | | 3 2 1 1 | 1 2 2 3 | 8 16 | (-) 803 | 0.004182 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006600 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004310 | | 4 2 2 1 | 1 2 1 3 | 22 16 | (-) 817 | -0.003676 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005173 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007791 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.003645 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.004901 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009877 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.004236 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.008752 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005173 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007790 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.003645 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004310 | | 3 1 1 2 | 2 4 3 1 | 16 25 | (-) 1288 | 0.003676 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006600 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005242 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008394 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.010468 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008394 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005242 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.007515 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.012098 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.004901 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009877 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.008751 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.004235 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.007515 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.012100 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.004414 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.008530 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.009089 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.010541 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.003886 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.004663 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.014990 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.003659 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.006898 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.010090 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004212 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.004498 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004441 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.005050 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004271 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004885 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004257 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005390 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.014039 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003842 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.003927 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.004049 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006867 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.004040 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.005050 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004271 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004885 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004257 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005390 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.004414 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.008530 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.009089 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.010541 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.003886 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.004663 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.014039 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004040 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.014990 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.006898 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.010090 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.004212 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.004499 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004440 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.003842 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.003926 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.004049 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.003659 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006867 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.003623 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.003702 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004988 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008837 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.003623 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.003702 | | 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.003828 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004241 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004988 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008838 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004241 | | 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.003828 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004154 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004154 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.007549 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.010584 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.006076 | | 8 5 1 1 | 3 1 1 3 | 3 29 | (+) 9054 | 0.005330 | | 8 5 1 1 | 3 1 1 3 | 3 29 | (-) 9054 | -0.005219 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.004106 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.014494 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005541 | | 7 5 2 1 | 4 2 1 3 | 13 30 | (-) 9095 | 0.004089 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004121 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.006180 | | 6 5 3 1 | 8 12 1 2 | 25 26 | (-) 8983 | -0.003909 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.004598 | | 6 5 3 1 | 3 14 1 2 | 20 28 | (-) 9040 | 0.004390 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.017921 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006444 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.007550 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.006076 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.004596 | | 7 6 2 2 | 1 8 1 1 | 10 50 | (-) 9712 | 0.004390 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.006180 | | 6 6 3 2 | 6 6 1 1 | 23 48 | (-) 9663 | -0.003909 | | 6 6 3 2 | 7 8 1 1 | 24 50 | (+) 9726 | 0.005330 | | 6 6 3 2 | 7 8 1 1 | 24 50 | (-) 9726 | -0.005219 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.004106 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.010584 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.017920 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006444 | | 8 7 1 3 | 3 2 1 1 | 3 52 | (-) 9767 | 0.004089 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.014494 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005541 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.003611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0767 % Double Excitation Contribution (+/-): 0.1862 % / 0.7371 % ||T1||/||T2|| : 10.3591 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 | 17 | | -0.702867 | | 3 2 | 1 1 | 10 | | 0.702873 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.020381 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.020381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5877 % Double Excitation Contribution (+/-): 0.4191 % / 0.9932 % ||T1||/||T2|| : 8.3550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.990038 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | 0.031887 | | 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | 0.031888 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | 0.042520 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | 0.042520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023768 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4313434787 11.7374531265 2 0.6128389916 16.6761972587 3 0.6956025007 18.9283069038 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.959374653892453 @@ 5 2 -108.777879141052111 @@ 5 3 -108.695115631936645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8380 % Double Excitation Contribution : 2.1620 % ||T1||/||T2|| : 6.7271 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 | 43 | | 0.688937 | | 7 3 | 1 1 | 51 | | -0.688937 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.032044 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.032044 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.034011 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.034011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2525 % Double Excitation Contribution : 2.7475 % ||T1||/||T2|| : 5.9495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.309521 | | 6 2 | 1 1 | 43 | | 0.644354 | | 7 3 | 1 1 | 51 | | 0.644354 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.033261 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.033261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6829 % Double Excitation Contribution : 5.3171 % ||T1||/||T2|| : 4.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.962555 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.061730 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.047356 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.094982 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.094982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046117 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3325536287 9.0492445614 2 0.3740750368 10.1790995485 3 0.6641627811 18.0727886154 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.058164503917766 @@ 5 2 -109.016643095877114 @@ 5 3 -108.726555351497737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5224 % Double Excitation Contribution (+/-): 0.1506 % / 0.3270 % ||T1||/||T2|| : 14.4357 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 | 43 | | 0.683723 | | 7 3 | 1 1 | 51 | | 0.683723 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.002811 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004143 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004143 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.002811 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003247 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003247 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009723 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.004709 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003885 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.002973 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003290 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004887 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003518 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.002890 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003489 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011816 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.004426 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003850 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004862 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003519 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004461 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003415 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003518 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.002973 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004862 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.002890 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003489 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003519 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004461 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.002793 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009723 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008331 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003535 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003290 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004527 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003238 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.002970 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010202 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.004709 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003885 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003387 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011816 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.004426 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003850 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003415 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004887 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003634 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004018 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003634 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004018 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.002789 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008753 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003090 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008753 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003090 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005687 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004355 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003037 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.002892 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003184 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003727 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002955 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003861 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005687 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003306 | | 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003267 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005417 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003602 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003000 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005356 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004177 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006897 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008606 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007693 | | 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | -0.002912 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003602 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003925 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.008606 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003012 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002789 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008753 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003090 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008753 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003090 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004355 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003037 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002892 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003184 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003727 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002955 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003861 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005687 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005687 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.008606 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003306 | | 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.003267 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005417 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007693 | | 7 1 1 3 | 1 10 2 1 | 9 34 | (+) 11543 | 0.002912 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008606 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003602 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003602 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003000 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005356 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004177 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006897 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003925 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003012 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003518 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003518 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010202 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008331 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003535 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004527 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003238 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.002793 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.002970 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.002764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4966 % Double Excitation Contribution (+/-): 0.1233 % / 0.3800 % ||T1||/||T2|| : 14.0592 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 | 43 | | -0.688231 | | 7 3 | 1 1 | 51 | | 0.688231 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.002922 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004401 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004401 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.002922 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003060 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003060 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012177 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.003923 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.003696 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.009970 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004041 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005063 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004643 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.002866 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003695 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003101 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004087 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012121 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.004520 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003896 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003096 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004532 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003872 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004528 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003567 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003768 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003125 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003592 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003695 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003696 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003096 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004532 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.002866 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003101 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004087 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003872 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004528 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003125 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008907 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.009970 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003723 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004041 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005063 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003768 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003592 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.006003 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012177 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004281 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.003923 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012121 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.004520 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003896 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003567 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004643 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003156 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003914 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003156 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003914 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002855 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008762 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003103 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004482 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004524 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003177 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.002995 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003234 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003794 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.002993 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003898 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.002862 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005429 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003447 | | 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | 0.003226 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005549 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005053 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003646 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003536 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.002997 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.006112 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.002862 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004263 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007415 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.008269 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003754 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003863 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.003071 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002855 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004482 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008762 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003103 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004524 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003177 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002995 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003234 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003794 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002993 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003898 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.002862 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005429 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003754 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003447 | | 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.003226 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005549 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | 0.002988 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005053 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003646 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008269 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003536 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.002997 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006112 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.002862 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004263 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007415 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003863 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003071 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004466 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004501 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.002920 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.003688 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004076 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004580 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004466 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004501 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.002920 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008907 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006003 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004281 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003723 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.003688 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004076 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.002838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6212 % Double Excitation Contribution (+/-): 0.4515 % / 0.9273 % ||T1||/||T2|| : 8.4573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.953965 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.041788 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.041788 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.028570 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.028570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023485 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3726408312 10.1400728314 2 0.7844970625 21.3472509800 3 0.8643245051 23.5194661915 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.018077301384338 @@ 6 2 -108.606221070106841 @@ 6 3 -108.526393627490151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4931 % Double Excitation Contribution : 4.5069 % ||T1||/||T2|| : 4.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.960847 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.049779 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.109972 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.087832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5074 % Double Excitation Contribution : 3.4926 % ||T1||/||T2|| : 5.2566 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 | 25 | | 0.975729 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.047843 | | 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | -0.044009 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.056954 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.051737 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.058461 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.056343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196476 Printed all double excitations greater than 0.037377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9896 % Double Excitation Contribution : 6.0104 % ||T1||/||T2|| : 3.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.961348 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.105133 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.105688 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.055981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193896 Printed all double excitations greater than 0.049032 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3235764305 8.8049625704 2 0.7681426662 20.9022252191 3 0.8536578826 23.2292126266 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.067141702175945 @@ 6 2 -108.622575466391950 @@ 6 3 -108.537060250056669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8768 % Double Excitation Contribution (+/-): 0.3286 % / 0.7946 % ||T1||/||T2|| : 9.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.974998 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031197 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.042475 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9471 % Double Excitation Contribution (+/-): 0.3043 % / 0.7486 % ||T1||/||T2|| : 9.6940 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 | 25 | | 0.966261 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.021253 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.028446 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.024953 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.027286 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.024129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3231 % Double Excitation Contribution (+/-): 0.4643 % / 1.2126 % ||T1||/||T2|| : 7.6573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.940009 | | 6 1 | 2 3 | 18 | | -0.250253 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.038050 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.045789 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.033785 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.047179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198316 Printed all double excitations greater than 0.025899 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3726408312 10.1400728314 2 0.7844970625 21.3472509800 3 0.8643245051 23.5194661915 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.018077301384338 @@ 7 2 -108.606221070106841 @@ 7 3 -108.526393627490123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4931 % Double Excitation Contribution : 4.5069 % ||T1||/||T2|| : 4.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.960847 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.049779 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.087832 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.109972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5074 % Double Excitation Contribution : 3.4926 % ||T1||/||T2|| : 5.2566 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 | 28 | | 0.975729 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | -0.044009 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.047843 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.056343 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.051737 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.056954 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.058461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196476 Printed all double excitations greater than 0.037377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9896 % Double Excitation Contribution : 6.0104 % ||T1||/||T2|| : 3.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.961348 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.105688 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.105133 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.055981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193896 Printed all double excitations greater than 0.049032 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3235764305 8.8049625704 2 0.7681426662 20.9022252191 3 0.8536578826 23.2292126266 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.067141702175945 @@ 7 2 -108.622575466391950 @@ 7 3 -108.537060250056641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8768 % Double Excitation Contribution (+/-): 0.3286 % / 0.7946 % ||T1||/||T2|| : 9.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.974998 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031067 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.042475 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9471 % Double Excitation Contribution (+/-): 0.3043 % / 0.7486 % ||T1||/||T2|| : 9.6940 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 | 28 | | 0.966261 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.021253 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.027286 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.024129 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.024953 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.028446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3231 % Double Excitation Contribution (+/-): 0.4643 % / 1.2126 % ||T1||/||T2|| : 7.6573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.940009 | | 7 1 | 2 3 | 18 | | -0.250253 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.033785 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.047179 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.038050 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.045789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198316 Printed all double excitations greater than 0.025899 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4118484594 11.2069666639 2 0.4313433144 11.7374486539 3 0.9999150793 27.2090734000 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.978869673272072 @@ 8 2 -108.959374818256123 @@ 8 3 -108.390803053337734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1808 % Double Excitation Contribution : 1.8192 % ||T1||/||T2|| : 7.3463 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 | 18 | | 0.687625 | | 7 2 | 1 1 | 10 | | -0.687616 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | 0.006043 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | -0.006042 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.005923 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.005923 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008949 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.009263 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008707 | | 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | 0.005821 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008950 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.009114 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.005969 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.014200 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.016406 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | -0.005920 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.007408 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.009818 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.021291 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007312 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.007408 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.005587 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.009308 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010440 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007495 | | 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | -0.005601 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.009114 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.005969 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.009813 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.021291 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007312 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.007408 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.005587 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.014204 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.016406 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | 0.005920 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.007408 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.009307 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.009263 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008707 | | 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | -0.005821 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010440 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007495 | | 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | 0.005601 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006355 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007969 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006355 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007969 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.005825 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.018449 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006336 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.018449 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006337 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.009450 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.006669 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.006681 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007746 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.006152 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.005735 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008078 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.011972 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.011971 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.005609 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.005609 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.005524 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.010067 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.010067 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007244 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.017810 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.005524 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.007244 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.007987 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.017809 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.005825 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.018449 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006336 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.018449 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006336 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.011972 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.009450 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.006669 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.006680 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007746 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.006152 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.005735 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008078 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.011972 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.005525 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.010066 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.005525 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.005609 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.005608 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.010066 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.017810 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007244 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.017810 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.007244 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.007987 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.009114 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.008266 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.006972 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.007408 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009512 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.005715 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.008707 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.005969 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012799 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.005514 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009749 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.005781 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.005886 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.012652 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.005552 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.007526 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.009308 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013976 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.011857 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.007408 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.009393 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.008706 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.005969 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.008264 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.006972 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.007408 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.009114 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.012651 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.011857 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.007408 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.005716 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009749 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.005781 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013976 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012799 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.005887 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.005551 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.007527 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.009308 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.005514 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.009393 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.005395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8381 % Double Excitation Contribution : 2.1619 % ||T1||/||T2|| : 6.7272 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 | 18 | | 0.688934 | | 7 2 | 1 1 | 10 | | 0.688940 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.034006 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.034006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7082 % Double Excitation Contribution : 4.2918 % ||T1||/||T2|| : 4.7223 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 | 19 | | 0.680936 | | 7 2 | 2 1 | 11 | | 0.681012 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.044499 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.053475 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.053481 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.044494 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.047758 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.041818 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.047754 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.041814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041433 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3740753535 10.1791081664 2 0.4106761302 11.1750659654 3 0.9880726496 26.8868244965 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.016642779173523 @@ 8 2 -108.980042002409078 @@ 8 3 -108.402645482998778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4966 % Double Excitation Contribution (+/-): 0.1234 % / 0.3800 % ||T1||/||T2|| : 14.0591 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 | 18 | | 0.688223 | | 7 2 | 1 1 | 10 | | 0.688239 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003061 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003061 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.002922 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.002922 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004401 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.005001 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004082 | | 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | 0.002892 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004401 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003696 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006046 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007584 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.003149 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007250 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009114 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003351 | | 1 3 5 2 | 5 6 1 1 | 63 15 | (-) 1239 | 0.002842 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003561 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003526 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003696 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008905 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007252 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.006003 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009114 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004281 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003351 | | 5 2 1 3 | 8 2 3 1 | 36 18 | (-) 1464 | 0.002842 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006045 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007584 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.003149 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.005001 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.003724 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004082 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | 0.002892 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003561 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003526 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003156 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003914 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003156 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003914 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.002855 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008763 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003102 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004483 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004525 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.003178 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.002996 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003235 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003795 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.002993 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003899 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005429 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.002862 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.002996 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006111 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.002862 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.003447 | | 6 1 1 3 | 4 2 2 1 | 12 26 | (+) 3823 | -0.003226 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005550 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003755 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005054 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004264 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007416 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004077 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003647 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003536 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003863 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008270 | | 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003071 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.002855 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004483 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008763 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003103 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005429 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004525 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.003178 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.002996 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003235 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003795 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.002993 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003898 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.002862 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.003447 | | 7 1 1 2 | 6 8 1 1 | 6 29 | (+) 6897 | -0.003226 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005550 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | -0.002989 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005054 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003647 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003755 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004077 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008270 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003536 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.002996 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006111 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.002863 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004264 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007416 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003863 | | 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003071 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004467 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004501 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.003800 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003393 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003688 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003872 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004528 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003099 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004085 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.002921 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004668 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004643 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.002866 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007137 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003696 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004581 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.006710 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004264 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003095 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004531 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003100 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004086 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.002921 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008904 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.003801 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.006003 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003394 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004281 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003688 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004467 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004502 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007138 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004264 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004643 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.006711 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | 0.003724 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004669 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.002867 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003696 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004581 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003096 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004532 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003872 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.002838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3303 % Double Excitation Contribution (+/-): 0.1529 % / 0.5168 % ||T1||/||T2|| : 12.1791 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 | 18 | | -0.691542 | | 7 2 | 1 1 | 10 | | 0.691568 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.016656 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.016657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8101 % Double Excitation Contribution (+/-): 0.2527 % / 0.9373 % ||T1||/||T2|| : 9.1125 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 | 19 | | 0.685943 | | 7 2 | 2 1 | 11 | | 0.686023 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.022271 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.022277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021817 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3907181326324292 Iter. 1: Coupled cluster CCSD energy : -109.3755987219332582 Iter. 2: Coupled cluster CCSD energy : -109.3840961263331764 Iter. 3: Coupled cluster CCSD energy : -109.3856963553200927 Iter. 4: Coupled cluster CCSD energy : -109.3861184691822785 Iter. 5: Coupled cluster CCSD energy : -109.3861831968431062 Iter. 6: Coupled cluster CCSD energy : -109.3861947097842489 Iter. 7: Coupled cluster CCSD energy : -109.3861969509646741 Iter. 8: Coupled cluster CCSD energy : -109.3861970544793962 Iter. 9: Coupled cluster CCSD energy : -109.3861970329785152 Iter. 10: Coupled cluster CCSD energy : -109.3861970377653847 CCSD energy converged to within 0.10D-07 is -109.386197037765 Final 2-norm of the CC vector function: 4.96374938D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9869810955 Total RSTAR energy: -109.3907181326 Total CCSD energy: -109.3861970378 +--------------------------------------------+ ! 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: 13845 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 0.6822966327 18.5662358184 2 0.7778704361 21.1669313030 3 0.8275770501 22.5195170748 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.703900405033792 @@ 1 2 -108.608326601639504 @@ 1 3 -108.558619987623629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7601 % Double Excitation Contribution : 6.2399 % ||T1||/||T2|| : 3.8763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.957751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.050687 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.053140 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.053140 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.094590 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.094590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193660 Printed all double excitations greater than 0.049959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8171 % Double Excitation Contribution : 10.1829 % ||T1||/||T2|| : 2.9699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.622892 | | 2 2 | 1 1 | 40 | | -0.362237 | | 3 3 | 1 1 | 47 | | -0.362237 | | 5 5 | 1 2 | 68 | | 0.492448 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.078923 | | 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | -0.067999 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.078923 | | 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | -0.067999 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.139571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.189544 Printed all double excitations greater than 0.063821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5221 % Double Excitation Contribution : 17.4779 % ||T1||/||T2|| : 2.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.648088 | | 5 5 | 1 2 | 68 | | 0.629532 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.111746 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.111746 | | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.091274 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.091274 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.090159 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.090159 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.184842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.181683 Printed all double excitations greater than 0.083613 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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 0.6332841370 17.2325379655 2 0.7427699768 20.2117992193 3 0.7790442799 21.1988732170 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.752912900782050 @@ 1 2 -108.643427060929369 @@ 1 3 -108.607152757861201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5360 % Double Excitation Contribution (+/-): 0.3388 % / 1.1251 % ||T1||/||T2|| : 8.2042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.956743 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.043780 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.043780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6345 % Double Excitation Contribution (+/-): 0.2213 % / 1.1443 % ||T1||/||T2|| : 8.4989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.735703 | | 5 5 | 1 2 | 68 | | -0.599558 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.025918 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.025918 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.025112 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.025112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7854 % Double Excitation Contribution (+/-): 0.3802 % / 0.8344 % ||T1||/||T2|| : 9.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.253207 | | 2 2 | 1 1 | 40 | | 0.669306 | | 3 3 | 1 1 | 47 | | 0.669306 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.024960 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.022250 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.022250 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.029033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022042 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.5177129623 14.0876863265 2 0.7223700670 19.6566894359 3 0.7568873032 20.5959512109 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.868484075507496 @@ 2 2 -108.663826970728707 @@ 2 3 -108.629309734570839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8208 % Double Excitation Contribution : 12.1792 % ||T1||/||T2|| : 2.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.921110 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.231556 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.130321 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.099141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.187425 Printed all double excitations greater than 0.069797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9014 % Double Excitation Contribution : 4.0986 % ||T1||/||T2|| : 4.8372 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 | 22 | | 0.975740 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.071168 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.048279 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.045497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2434 % Double Excitation Contribution : 6.7566 % ||T1||/||T2|| : 3.7149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.958505 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.065730 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.071332 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.058805 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.083362 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.086827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193125 Printed all double excitations greater than 0.051987 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.4278559914 11.6425537676 2 0.6958396983 18.9347613781 3 0.7446960009 20.2642089990 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.958341046400648 @@ 2 2 -108.690357339499428 @@ 2 3 -108.641501036906789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1861 % Double Excitation Contribution (+/-): 0.2382 % / 1.5756 % ||T1||/||T2|| : 7.3573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.968564 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.038027 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.031637 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.068460 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.033796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9322 % Double Excitation Contribution (+/-): 0.2578 % / 0.8101 % ||T1||/||T2|| : 9.6254 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 | 22 | | 0.943341 | | 2 1 | 1 3 | 15 | | 0.283399 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023667 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.025414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8708 % Double Excitation Contribution (+/-): 0.3607 % / 2.7686 % ||T1||/||T2|| : 5.5639 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 | 22 | | -0.266089 | | 2 1 | 1 3 | 15 | | 0.940271 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.080680 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.037816 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.039057 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042502 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.054463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035379 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.5177129623 14.0876863265 2 0.7223700670 19.6566894359 3 0.7568873032 20.5959512109 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.868484075507496 @@ 3 2 -108.663826970728707 @@ 3 3 -108.629309734570853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8208 % Double Excitation Contribution : 12.1792 % ||T1||/||T2|| : 2.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.921110 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.130321 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.231556 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.099141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.187425 Printed all double excitations greater than 0.069797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9014 % Double Excitation Contribution : 4.0986 % ||T1||/||T2|| : 4.8372 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 | 25 | | 0.975740 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.048279 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.071168 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.045497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2434 % Double Excitation Contribution : 6.7566 % ||T1||/||T2|| : 3.7149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.958505 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.065730 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.071332 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.058805 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.086827 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.083362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193125 Printed all double excitations greater than 0.051987 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.4278559914 11.6425537676 2 0.6958396983 18.9347613781 3 0.7446960009 20.2642089990 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.958341046400648 @@ 3 2 -108.690357339499414 @@ 3 3 -108.641501036906789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1861 % Double Excitation Contribution (+/-): 0.2382 % / 1.5756 % ||T1||/||T2|| : 7.3573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.968564 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.068460 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.038027 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.031637 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.033796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9322 % Double Excitation Contribution (+/-): 0.2578 % / 0.8101 % ||T1||/||T2|| : 9.6254 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 | 25 | | 0.943341 | | 3 1 | 1 3 | 15 | | 0.283399 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023667 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.025414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8708 % Double Excitation Contribution (+/-): 0.3607 % / 2.7686 % ||T1||/||T2|| : 5.5639 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 | 25 | | -0.266089 | | 3 1 | 1 3 | 15 | | 0.940271 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.080680 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.037816 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042502 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.039057 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.054463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035379 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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 0.8024577612 21.8359864529 2 0.8093800462 22.0243514078 3 0.8556123963 23.2823976495 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.583739276541564 @@ 4 2 -108.576816991608695 @@ 4 3 -108.530584641503040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3320 % Double Excitation Contribution : 7.6680 % ||T1||/||T2|| : 3.4700 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 | 17 | | 0.678169 | | 3 2 | 1 1 | 10 | | 0.678169 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.085916 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.065453 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.061879 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.085916 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.065453 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.061879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.192179 Printed all double excitations greater than 0.055382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1949 % Double Excitation Contribution : 5.8051 % ||T1||/||T2|| : 4.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.685170 | | 3 2 | 1 1 | 10 | | -0.685170 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.055032 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.055032 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.048750 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.055032 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.055032 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.048750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2455 % Double Excitation Contribution : 98.7545 % ||T1||/||T2|| : 0.1123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.100255 | | 8 5 | 1 2 | 27 | | 0.035493 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.412064 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.864479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.022321 Printed all double excitations greater than 0.198751 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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 0.7925032084 21.5651092905 2 0.8077810740 21.9808411613 3 0.8347492785 22.7146833374 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.593693829397097 @@ 4 2 -108.578415963797951 @@ 4 3 -108.551447759224644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6360 % Double Excitation Contribution (+/-): 0.1896 % / 2.1745 % ||T1||/||T2|| : 6.4265 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 | 17 | | 0.697355 | | 3 2 | 1 1 | 10 | | 0.697355 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.066921 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.034751 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.066921 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.034751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6186 % Double Excitation Contribution (+/-): 0.2195 % / 2.1619 % ||T1||/||T2|| : 6.4025 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 | 17 | | -0.697461 | | 3 2 | 1 1 | 10 | | 0.697461 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.064542 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.036123 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.064542 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.036123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1530 % Double Excitation Contribution (+/-): 0.1059 % / 86.7410 % ||T1||/||T2|| : 0.3892 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 | 17 | | 0.255257 | | 3 2 | 1 1 | 10 | | 0.255257 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.445294 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.433347 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.445294 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.433347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.072534 Printed all double excitations greater than 0.186383 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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 0.4177734825 11.3681947440 2 0.6117539853 16.6466727352 3 0.7035725587 19.1451832132 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.968423555303644 @@ 5 2 -108.774443052492501 @@ 5 3 -108.682624479108597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5250 % Double Excitation Contribution : 3.4750 % ||T1||/||T2|| : 5.2703 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 | 43 | | 0.683628 | | 7 3 | 1 1 | 51 | | -0.683628 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.040548 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.040548 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.059534 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.039207 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.059534 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.039207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2783 % Double Excitation Contribution : 3.7217 % ||T1||/||T2|| : 5.0862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.326276 | | 6 2 | 1 1 | 43 | | 0.633834 | | 7 3 | 1 1 | 51 | | 0.633834 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.051719 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.039667 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.051719 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.039667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196243 Printed all double excitations greater than 0.038583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2011 % Double Excitation Contribution : 5.7989 % ||T1||/||T2|| : 4.0305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.952221 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.056956 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.070352 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.055739 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.085255 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.085255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048162 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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 0.3161153621 8.6019365722 2 0.3618409624 9.8461934517 3 0.6660456403 18.1240238196 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.070081675686069 @@ 5 2 -109.024356075330928 @@ 5 3 -108.720151397464576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4287 % Double Excitation Contribution (+/-): 0.1480 % / 0.4233 % ||T1||/||T2|| : 13.1918 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 | 43 | | 0.682847 | | 7 3 | 1 1 | 51 | | 0.682847 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004279 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004279 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003501 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003501 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007620 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003851 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005631 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003167 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003151 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003647 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003152 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010506 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003423 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005915 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003675 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004803 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003051 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003647 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003851 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003423 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005915 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003151 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003152 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003675 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004803 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003051 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007620 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.007965 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003571 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004302 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003292 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010578 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003317 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010506 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005631 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003167 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003797 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004300 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003797 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004300 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003164 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010390 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003415 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010390 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003415 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003281 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003281 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007884 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005076 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003951 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004473 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003869 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003436 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003097 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004381 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004922 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007884 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003250 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005339 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004094 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009099 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003144 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004369 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003719 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009223 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003232 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010846 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003148 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007661 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004094 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005142 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010846 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003148 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003164 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010390 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003415 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010390 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003415 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003281 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003281 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005076 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003951 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004473 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003869 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003436 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003097 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004381 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007884 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004922 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007884 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010846 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003148 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003250 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005339 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007661 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010846 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004094 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004094 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009099 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003144 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004369 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003719 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009223 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003232 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003148 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005142 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003647 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003647 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010578 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.007965 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003571 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004302 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003292 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.003024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3875 % Double Excitation Contribution (+/-): 0.1009 % / 0.5117 % ||T1||/||T2|| : 12.7380 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 | 43 | | -0.687341 | | 7 3 | 1 1 | 51 | | 0.687341 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004379 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004379 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003489 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003489 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003581 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013936 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003382 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004340 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004575 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010927 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004551 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005187 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005304 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003481 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003392 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003602 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004069 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003290 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010414 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003362 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005730 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003909 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004597 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004246 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003181 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003398 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003602 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004575 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003362 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005730 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003392 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004069 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003290 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003909 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004597 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003181 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005346 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.003581 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010927 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004551 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005187 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004246 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003398 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004134 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013936 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003382 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004340 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010414 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005304 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003481 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003284 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003995 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003284 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003995 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003305 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010643 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003475 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004744 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003354 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004997 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004127 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004636 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003997 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003487 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003225 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004343 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004971 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.007800 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003243 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005256 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006065 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003678 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004058 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003333 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009598 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003228 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004479 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.003855 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009502 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003255 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010672 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003224 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003970 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005069 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003305 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004744 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010643 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003475 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003354 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004997 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004127 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004636 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003997 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003487 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003225 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004343 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004971 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007800 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003224 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003970 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003333 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003243 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005256 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006065 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003678 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010672 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004058 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009598 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003228 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004479 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003855 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009502 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003255 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005069 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004587 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006070 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003332 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.004680 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004782 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004956 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004145 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006775 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003349 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004587 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006070 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003332 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.004680 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005346 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004782 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004134 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003349 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004956 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004145 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.003131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5360 % Double Excitation Contribution (+/-): 0.2704 % / 1.1936 % ||T1||/||T2|| : 8.2040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.238123 | | 5 1 | 1 3 | 29 | | 0.931802 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.037576 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.037576 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.026060 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.026060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024199 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.3712377988 10.1018943751 2 0.7740844974 21.0639106690 3 0.8635750636 23.4990728509 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.014959239014757 @@ 6 2 -108.612112540391962 @@ 6 3 -108.522621974124348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2623 % Double Excitation Contribution : 5.7377 % ||T1||/||T2|| : 4.0532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.954073 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.138973 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.087363 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.049933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9272 % Double Excitation Contribution : 5.0728 % ||T1||/||T2|| : 4.3259 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 | 25 | | 0.966154 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.046926 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.048154 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.050737 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.045244 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.069118 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.047337 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.057572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194861 Printed all double excitations greater than 0.045046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0128 % Double Excitation Contribution : 8.9872 % ||T1||/||T2|| : 3.1823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.921171 | | 6 1 | 2 3 | 18 | | -0.209641 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.095861 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.094847 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.106256 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.062834 | | 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.068104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190801 Printed all double excitations greater than 0.059957 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.3205521295 8.7226671544 2 0.7586709829 20.6444876043 3 0.8451205163 22.9968990728 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.065644908294544 @@ 6 2 -108.627526054879382 @@ 6 3 -108.541076521462671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7573 % Double Excitation Contribution (+/-): 0.2373 % / 1.0054 % ||T1||/||T2|| : 8.9147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.973059 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029870 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049654 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6078 % Double Excitation Contribution (+/-): 0.2502 % / 1.1420 % ||T1||/||T2|| : 8.4160 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 | 25 | | 0.969076 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.023925 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.025612 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.025592 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.029542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9362 % Double Excitation Contribution (+/-): 0.2230 % / 2.8408 % ||T1||/||T2|| : 5.6249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.902723 | | 6 1 | 2 3 | 18 | | -0.355813 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.065223 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.042061 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.039155 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.048087 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.058095 | | 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.042721 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.045463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035008 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.3712377988 10.1018943751 2 0.7740844974 21.0639106690 3 0.8635750636 23.4990728509 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.014959239014757 @@ 7 2 -108.612112540391962 @@ 7 3 -108.522621974124363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2623 % Double Excitation Contribution : 5.7377 % ||T1||/||T2|| : 4.0532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.954073 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.087363 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.138973 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9272 % Double Excitation Contribution : 5.0728 % ||T1||/||T2|| : 4.3259 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 | 28 | | 0.966154 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.046926 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.048154 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.047337 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.057572 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.045244 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.050737 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.069118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194861 Printed all double excitations greater than 0.045046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0128 % Double Excitation Contribution : 8.9872 % ||T1||/||T2|| : 3.1823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.921171 | | 7 1 | 2 3 | 18 | | -0.209641 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.095861 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.106256 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.094847 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.062834 | | 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.068104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190801 Printed all double excitations greater than 0.059957 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.3205521295 8.7226671544 2 0.7586709829 20.6444876043 3 0.8451205163 22.9968990728 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.065644908294558 @@ 7 2 -108.627526054879382 @@ 7 3 -108.541076521462685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7573 % Double Excitation Contribution (+/-): 0.2373 % / 1.0054 % ||T1||/||T2|| : 8.9147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.973059 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027334 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049654 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6078 % Double Excitation Contribution (+/-): 0.2502 % / 1.1420 % ||T1||/||T2|| : 8.4160 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 | 28 | | 0.969076 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.023925 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.025592 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.029542 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.025612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9362 % Double Excitation Contribution (+/-): 0.2230 % / 2.8408 % ||T1||/||T2|| : 5.6249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.902723 | | 7 1 | 2 3 | 18 | | -0.355813 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.065223 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.048087 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.042061 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.039155 | | 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.042721 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.058095 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.045463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035008 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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 0.4018644479 10.9352878921 2 0.4177735614 11.3681968912 3 0.9797284939 26.6597684692 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.984332589868274 @@ 8 2 -108.968423476394420 @@ 8 3 -108.406468543857486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5736 % Double Excitation Contribution : 2.4264 % ||T1||/||T2|| : 6.3413 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 | 18 | | 0.685015 | | 7 2 | 1 1 | 10 | | -0.685015 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | 0.006434 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | -0.006434 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008514 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010437 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008687 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008514 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.011962 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.009551 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.017560 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.015120 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.009669 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.010438 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022245 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007286 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.009669 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013682 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013173 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007067 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.011962 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.009551 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.010438 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022245 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007286 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.009669 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.017560 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.015120 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.009669 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013682 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010437 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008687 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013173 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007067 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006242 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007743 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006242 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007743 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006601 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.020949 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006746 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.020949 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006746 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006234 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006234 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.009514 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008373 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.009332 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007878 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007221 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006582 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008406 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.015749 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.015749 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006650 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006650 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012135 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012135 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008249 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.021989 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006284 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.008249 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.010829 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.021989 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006284 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006601 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.020949 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006746 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.020949 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006746 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006234 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006234 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.015749 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.009514 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008373 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.009332 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007878 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007221 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006582 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008406 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.015749 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012135 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006650 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006650 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012135 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.021989 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008249 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.021989 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006284 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.008249 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006284 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.010829 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.011962 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.011982 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.009669 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009174 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006319 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.009132 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.009551 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.006673 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.014087 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006489 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010667 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006658 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.006719 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007311 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.009075 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013682 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016823 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.019106 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.009669 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.011386 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.009132 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.009551 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.006673 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.011982 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.009669 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.011962 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007311 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.019106 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.009669 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006319 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010667 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006658 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016823 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.014087 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.006719 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.009075 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013682 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006489 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.011386 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197559 Printed all double excitations greater than 0.006231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5250 % Double Excitation Contribution : 3.4750 % ||T1||/||T2|| : 5.2704 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 | 18 | | 0.683626 | | 7 2 | 1 1 | 10 | | 0.683626 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.059531 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.039209 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.059531 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.039209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4961 % Double Excitation Contribution : 9.5039 % ||T1||/||T2|| : 3.0858 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 | 19 | | 0.661046 | | 7 2 | 2 1 | 11 | | 0.661110 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.080737 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.080743 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.084753 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.073527 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.084748 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.073521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.190259 Printed all double excitations greater than 0.061657 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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 0.3618411619 9.8461988789 2 0.3957117029 10.7678631840 3 0.8996600006 24.4809939346 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.024355875885206 @@ 8 2 -108.990485334865554 @@ 8 3 -108.486537037167906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3875 % Double Excitation Contribution (+/-): 0.1009 % / 0.5117 % ||T1||/||T2|| : 12.7382 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 | 18 | | 0.687338 | | 7 2 | 1 1 | 10 | | 0.687338 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003490 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003490 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004379 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006196 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003990 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004379 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003602 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005298 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006946 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.008696 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008842 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003361 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003354 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003602 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005348 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.008696 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004134 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008842 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005298 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006946 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006196 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003990 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003361 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003354 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003285 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003996 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003285 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003996 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003304 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010644 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003475 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004744 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003355 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004996 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004126 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004637 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003996 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003486 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003225 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004342 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007798 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004968 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003334 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009596 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003227 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004478 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.003243 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005255 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003224 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003970 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006066 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003855 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009503 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003256 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004144 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003678 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004057 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005069 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010673 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003304 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004744 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010644 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003475 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003355 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007798 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004996 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004127 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004637 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003996 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003486 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003225 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004342 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004968 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.003243 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005255 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006066 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003224 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003334 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003678 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003970 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004144 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010673 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004057 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009596 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003227 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004478 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003855 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009503 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003256 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005069 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004587 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006071 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005421 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004955 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003908 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004598 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004065 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003333 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004680 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003289 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004218 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005306 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003481 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003392 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006495 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004574 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006775 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008077 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006664 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003361 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005731 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004065 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003333 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004680 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003289 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005348 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004134 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005421 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004955 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004587 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006071 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006495 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006664 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005306 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003481 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008077 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004218 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003392 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004574 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006775 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003361 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005731 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003908 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.003131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0093 % Double Excitation Contribution (+/-): 0.1242 % / 0.8665 % ||T1||/||T2|| : 9.9969 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 | 18 | | -0.689716 | | 7 2 | 1 1 | 10 | | 0.689715 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.030079 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3518 % Double Excitation Contribution (+/-): 0.6396 % / 95.0086 % ||T1||/||T2|| : 0.2133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | -0.141643 | | 8 1 | 1 3 | 7 | | 0.141861 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.666149 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.666164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.041722 Printed all double excitations greater than 0.195600 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3861970377653847 Iter. 1: Coupled cluster CC3 energy : -109.4054856292986102 Iter. 2: Coupled cluster CC3 energy : -109.4040820521545214 Iter. 3: Coupled cluster CC3 energy : -109.4046627356893566 Iter. 4: Coupled cluster CC3 energy : -109.4047028476551446 Iter. 5: Coupled cluster CC3 energy : -109.4047072531133864 Iter. 6: Coupled cluster CC3 energy : -109.4047109328568155 Iter. 7: Coupled cluster CC3 energy : -109.4047122387869564 Iter. 8: Coupled cluster CC3 energy : -109.4047123489282427 Iter. 9: Coupled cluster CC3 energy : -109.4047123906985917 Iter. 10: Coupled cluster CC3 energy : -109.4047124017331782 Iter. 11: Coupled cluster CC3 energy : -109.4047124067978558 CC3 energy converged to within 0.10D-07 is -109.404712406798 Final 2-norm of the CC vector function: 4.35299086D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9869810955 Total RSTAR energy: -109.3861970378 Total CC3 energy: -109.4047124068 +--------------------------------------------+ ! 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: 13845 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= 0.827577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6767449851 18.4151678025 2 0.7331941593 19.9512279703 3 0.7688783221 20.9222434337 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.727967421670428 @@ 1 2 -108.671518247456902 @@ 1 3 -108.635834084684404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7323 % Double Excitation Contribution : 9.2677 % ||T1||/||T2|| : 3.1289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.942231 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.061302 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.065090 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.065090 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.111862 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.111862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190507 Printed all double excitations greater than 0.060886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8182 % Double Excitation Contribution : 84.1818 % ||T1||/||T2|| : 0.4335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.115442 | | 1 1 | 2 3 | 28 | | 0.208718 | | 2 2 | 1 1 | 40 | | -0.178514 | | 3 3 | 1 1 | 47 | | -0.178514 | | 5 5 | 1 2 | 68 | | 0.188835 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.322808 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.322808 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.678736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9085 Printed all single excitations greater than 0.079544 Printed all double excitations greater than 0.183501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6442 % Double Excitation Contribution : 88.3558 % ||T1||/||T2|| : 0.3630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.148640 | | 1 1 | 2 3 | 28 | | 0.167563 | | 5 5 | 1 2 | 68 | | -0.244071 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | -0.233903 | | 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | -0.233903 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.567787 | | 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | 0.191885 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.567787 | | 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | 0.191885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.068247 Printed all double excitations greater than 0.187996 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= 0.768878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676851 18.418045 2 0.734578 19.988871 3 0.770680 20.971281 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= 0.770680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676850 18.418037 2 0.734541 19.987883 3 0.770632 20.969969 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.634080207793261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8406 % Double Excitation Contribution : 9.1594 % ||T1||/||T2|| : 3.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.942823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.061002 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.064803 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.064803 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.111431 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.111431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.190621 Printed all double excitations greater than 0.060529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4349 % Double Excitation Contribution : 83.5651 % ||T1||/||T2|| : 0.4435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.110231 | | 1 1 | 2 3 | 28 | | 0.214407 | | 2 2 | 1 1 | 40 | | -0.182507 | | 3 3 | 1 1 | 47 | | -0.182507 | | 5 5 | 1 2 | 68 | | 0.194061 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.321552 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.321552 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.675573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9086 Printed all single excitations greater than 0.081080 Printed all double excitations greater than 0.182828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1492 % Double Excitation Contribution : 87.8508 % ||T1||/||T2|| : 0.3719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.146474 | | 1 1 | 2 3 | 28 | | 0.174541 | | 5 5 | 1 2 | 68 | | -0.250788 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | -0.234631 | | 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | -0.234631 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.565380 | | 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | 0.191887 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.565380 | | 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | 0.191887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.069711 Printed all double excitations greater than 0.187458 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= 0.734541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676911 18.419676 2 0.735363 20.010243 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= 0.735363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676911 18.419676 2 0.735347 20.009805 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.669365598584321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9026 % Double Excitation Contribution : 9.0974 % ||T1||/||T2|| : 3.1610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.943173 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.060848 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.064600 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.064600 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.111177 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.111177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190686 Printed all double excitations greater than 0.060324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8075 % Double Excitation Contribution : 83.1925 % ||T1||/||T2|| : 0.4495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.107223 | | 1 1 | 2 3 | 28 | | 0.217796 | | 2 2 | 1 1 | 40 | | -0.184814 | | 3 3 | 1 1 | 47 | | -0.184814 | | 5 5 | 1 2 | 68 | | 0.197105 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.320770 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.320770 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.673674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9087 Printed all single excitations greater than 0.081994 Printed all double excitations greater than 0.182420 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.676911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677014 18.422485 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677014 18.422486 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.727698500296782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9977 % Double Excitation Contribution : 9.0023 % ||T1||/||T2|| : 3.1794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.943685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.060576 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.064356 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.064356 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.110787 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.110787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.190785 Printed all double excitations greater than 0.060008 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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= 0.779044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6290760010 17.1180287598 2 0.7387331585 20.1019518054 3 0.7717250584 20.9997070679 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.775636405823960 @@ 1 2 -108.665979248267604 @@ 1 3 -108.632987348421764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1181 % Double Excitation Contribution (+/-): 0.4299 % / 1.4520 % ||T1||/||T2|| : 7.2207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.953478 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050830 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2216 % Double Excitation Contribution (+/-): 0.2740 % / 1.5044 % ||T1||/||T2|| : 7.4317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.727281 | | 5 5 | 1 2 | 68 | | -0.599059 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.028982 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.028982 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.028275 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.028275 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.032667 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.032667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2521 % Double Excitation Contribution (+/-): 0.6759 % / 1.0720 % ||T1||/||T2|| : 7.4975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.247900 | | 2 2 | 1 1 | 40 | | 0.668983 | | 3 3 | 1 1 | 47 | | 0.668983 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.029398 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.027383 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.027383 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.052507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026442 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= 0.771725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629067 17.117781 2 0.738732 20.101924 3 0.771749 21.000361 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.632963331043840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1181 % Double Excitation Contribution (+/-): 0.4299 % / 1.4520 % ||T1||/||T2|| : 7.2207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.953496 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050831 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2217 % Double Excitation Contribution (+/-): 0.2740 % / 1.5044 % ||T1||/||T2|| : 7.4319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.727304 | | 5 5 | 1 2 | 68 | | -0.599079 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.028981 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.028981 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.028275 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.028275 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.032669 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.032669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2528 % Double Excitation Contribution (+/-): 0.6757 % / 1.0716 % ||T1||/||T2|| : 7.4989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.247815 | | 2 2 | 1 1 | 40 | | 0.669001 | | 3 3 | 1 1 | 47 | | 0.669001 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.029394 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.027380 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.027380 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.052497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026436 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= 0.738732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629124 17.119339 2 0.738802 20.103815 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.665910780233091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1242 % Double Excitation Contribution (+/-): 0.4284 % / 1.4474 % ||T1||/||T2|| : 7.2326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.953566 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050724 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.198115 Printed all double excitations greater than 0.027392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2283 % Double Excitation Contribution (+/-): 0.2732 % / 1.4985 % ||T1||/||T2|| : 7.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.727332 | | 5 5 | 1 2 | 68 | | -0.599145 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.028885 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.028885 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.028248 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.028248 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.032548 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.032548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026621 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.629124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629267 17.123229 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.629267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629267 17.123233 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.775445153407659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1416 % Double Excitation Contribution (+/-): 0.4247 % / 1.4338 % ||T1||/||T2|| : 7.2669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.953745 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050414 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027265 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.756887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5091485908 13.8546379237 2 0.7126383006 19.3918745994 3 0.7483530748 20.3637230423 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.895563816016818 @@ 2 2 -108.692074106231587 @@ 2 3 -108.656359332026838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8832 % Double Excitation Contribution : 19.1168 % ||T1||/||T2|| : 2.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.883071 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.303255 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.169239 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.141210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.179870 Printed all double excitations greater than 0.087445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7642 % Double Excitation Contribution : 5.2358 % ||T1||/||T2|| : 4.2543 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 | 22 | | 0.970261 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081650 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057365 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048904 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.055686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3406 % Double Excitation Contribution : 16.6594 % ||T1||/||T2|| : 2.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.897871 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.216459 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.096390 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.090580 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.094919 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.184122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.182582 Printed all double excitations greater than 0.081632 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= 0.748353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509182 13.855537 2 0.712680 19.393022 3 0.748398 20.364941 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.656314558069866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9097 % Double Excitation Contribution : 19.0903 % ||T1||/||T2|| : 2.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.883221 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.303005 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.169108 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.141065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.179900 Printed all double excitations greater than 0.087385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7674 % Double Excitation Contribution : 5.2326 % ||T1||/||T2|| : 4.2557 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 | 22 | | 0.970277 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081622 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057341 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048871 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.055655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194697 Printed all double excitations greater than 0.045750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4453 % Double Excitation Contribution : 16.5547 % ||T1||/||T2|| : 2.2451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.898555 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215326 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.096160 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.090617 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.094966 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.182908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.182697 Printed all double excitations greater than 0.081375 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= 0.712680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509322 13.859355 2 0.712851 19.397658 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= 0.712851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509321 13.859339 2 0.712850 19.397639 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.691862250286789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0162 % Double Excitation Contribution : 18.9838 % ||T1||/||T2|| : 2.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.883824 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.302003 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.168503 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.140545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.180018 Printed all double excitations greater than 0.087141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7824 % Double Excitation Contribution : 5.2176 % ||T1||/||T2|| : 4.2621 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 | 22 | | 0.970354 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081506 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057241 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048701 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.055459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194712 Printed all double excitations greater than 0.045684 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510063 13.879526 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510061 13.879463 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.894651493164815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5700 % Double Excitation Contribution : 18.4300 % ||T1||/||T2|| : 2.1038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.886947 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.296760 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.165577 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.137567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.180632 Printed all double excitations greater than 0.085860 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.744696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4258801832 11.5887892929 2 0.6879896202 18.7211498890 3 0.7005752849 19.0636232466 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.978832223583026 @@ 2 2 -108.716722786550605 @@ 2 3 -108.704137121853819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4148 % Double Excitation Contribution (+/-): 0.3092 % / 2.2760 % ||T1||/||T2|| : 6.1385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.964584 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.044520 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038903 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.090138 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.047775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5161 % Double Excitation Contribution (+/-): 0.3391 % / 1.1449 % ||T1||/||T2|| : 8.1479 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 | 22 | | 0.948778 | | 2 1 | 1 3 | 15 | | 0.256931 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028281 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.030845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6816 % Double Excitation Contribution (+/-): 14.1349 % / 56.1835 % ||T1||/||T2|| : 0.6497 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 | 22 | | -0.174964 | | 2 1 | 1 3 | 15 | | 0.506397 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.491416 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.354817 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.489627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.108962 Printed all double excitations greater than 0.167712 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= 0.700575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425951 11.590723 2 0.688173 18.726151 3 0.701845 19.098169 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= 0.701845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425953 11.590776 2 0.688170 18.726069 3 0.701819 19.097461 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.702893604259046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4289 % Double Excitation Contribution (+/-): 0.3079 % / 2.2633 % ||T1||/||T2|| : 6.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.964664 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.044386 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038761 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.089769 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.047561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5387 % Double Excitation Contribution (+/-): 0.3348 % / 1.1265 % ||T1||/||T2|| : 8.2117 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 | 22 | | 0.948977 | | 2 1 | 1 3 | 15 | | 0.256697 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028228 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.030715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9029 % Double Excitation Contribution (+/-): 13.7951 % / 55.3020 % ||T1||/||T2|| : 0.6688 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 | 22 | | -0.173102 | | 2 1 | 1 3 | 15 | | 0.518895 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.487325 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.350395 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.485657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.111181 Printed all double excitations greater than 0.166249 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= 0.688170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425969 11.591211 2 0.688205 18.727010 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.716507419087137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4314 % Double Excitation Contribution (+/-): 0.3076 % / 2.2610 % ||T1||/||T2|| : 6.1589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.964680 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.044360 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038741 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.089714 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.047531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5389 % Double Excitation Contribution (+/-): 0.3348 % / 1.1263 % ||T1||/||T2|| : 8.2122 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 | 22 | | 0.948974 | | 2 1 | 1 3 | 15 | | 0.256707 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028228 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.030707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024176 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426391 11.602677 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426391 11.602690 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.978321385295132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.3014 % / 2.1923 % ||T1||/||T2|| : 6.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.965110 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.043673 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038113 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.087724 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.046284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.756887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5091485908 13.8546379237 2 0.7126383006 19.3918745994 3 0.7483530748 20.3637230423 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.895563816016818 @@ 3 2 -108.692074106231573 @@ 3 3 -108.656359332026852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8832 % Double Excitation Contribution : 19.1168 % ||T1||/||T2|| : 2.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.883071 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.169239 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.303255 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.141210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.179870 Printed all double excitations greater than 0.087445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7642 % Double Excitation Contribution : 5.2358 % ||T1||/||T2|| : 4.2543 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 | 25 | | 0.970261 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057365 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081650 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048904 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.055686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3406 % Double Excitation Contribution : 16.6594 % ||T1||/||T2|| : 2.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.897871 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.216459 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.096390 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.094919 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.090580 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.184122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.182582 Printed all double excitations greater than 0.081632 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= 0.748353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509182 13.855537 2 0.712680 19.393022 3 0.748398 20.364941 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.656314558069880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9097 % Double Excitation Contribution : 19.0903 % ||T1||/||T2|| : 2.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.883221 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.169108 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.303005 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.141065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.179900 Printed all double excitations greater than 0.087385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7674 % Double Excitation Contribution : 5.2326 % ||T1||/||T2|| : 4.2557 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 | 25 | | 0.970277 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057341 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081622 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048871 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.055655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194697 Printed all double excitations greater than 0.045750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4453 % Double Excitation Contribution : 16.5547 % ||T1||/||T2|| : 2.2451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.898555 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215326 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.096160 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.094966 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.090617 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.182908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.182697 Printed all double excitations greater than 0.081375 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= 0.712680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509322 13.859355 2 0.712851 19.397658 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= 0.712851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509321 13.859339 2 0.712850 19.397639 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.691862250286789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0162 % Double Excitation Contribution : 18.9838 % ||T1||/||T2|| : 2.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.883824 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.168503 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.302003 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.140545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.180018 Printed all double excitations greater than 0.087141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7824 % Double Excitation Contribution : 5.2176 % ||T1||/||T2|| : 4.2621 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 | 25 | | 0.970354 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057241 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081506 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048701 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.055459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194712 Printed all double excitations greater than 0.045684 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510063 13.879526 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510061 13.879463 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.894651493164815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5700 % Double Excitation Contribution : 18.4300 % ||T1||/||T2|| : 2.1038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.886947 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.165577 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.296760 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.137567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.180632 Printed all double excitations greater than 0.085860 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.744696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4258801832 11.5887892929 2 0.6879896202 18.7211498890 3 0.7005752849 19.0636232466 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.978832223583041 @@ 3 2 -108.716722786550605 @@ 3 3 -108.704137121853833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4148 % Double Excitation Contribution (+/-): 0.3092 % / 2.2760 % ||T1||/||T2|| : 6.1385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.964584 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.090138 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.044520 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038903 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.047775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5161 % Double Excitation Contribution (+/-): 0.3391 % / 1.1449 % ||T1||/||T2|| : 8.1479 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 | 25 | | 0.948778 | | 3 1 | 1 3 | 15 | | 0.256931 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028281 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.030845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6816 % Double Excitation Contribution (+/-): 14.1349 % / 56.1835 % ||T1||/||T2|| : 0.6497 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 | 25 | | -0.174964 | | 3 1 | 1 3 | 15 | | 0.506397 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.491416 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.354817 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.489627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.108962 Printed all double excitations greater than 0.167712 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= 0.700575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425951 11.590723 2 0.688173 18.726151 3 0.701845 19.098169 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= 0.701845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425953 11.590776 2 0.688170 18.726069 3 0.701819 19.097461 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.702893604259046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4289 % Double Excitation Contribution (+/-): 0.3079 % / 2.2633 % ||T1||/||T2|| : 6.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.964664 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.089769 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.044386 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038761 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.047561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5387 % Double Excitation Contribution (+/-): 0.3348 % / 1.1265 % ||T1||/||T2|| : 8.2117 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 | 25 | | 0.948977 | | 3 1 | 1 3 | 15 | | 0.256697 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028228 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.030715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9029 % Double Excitation Contribution (+/-): 13.7951 % / 55.3020 % ||T1||/||T2|| : 0.6688 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 | 25 | | -0.173102 | | 3 1 | 1 3 | 15 | | 0.518895 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.487325 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.350395 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.485657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.111181 Printed all double excitations greater than 0.166249 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= 0.688170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425969 11.591211 2 0.688205 18.727010 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.716507419087137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4314 % Double Excitation Contribution (+/-): 0.3076 % / 2.2610 % ||T1||/||T2|| : 6.1589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.964680 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.089714 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.044360 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038741 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.047531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5389 % Double Excitation Contribution (+/-): 0.3348 % / 1.1263 % ||T1||/||T2|| : 8.2122 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 | 25 | | 0.948974 | | 3 1 | 1 3 | 15 | | 0.256707 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028228 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.030707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024176 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426391 11.602677 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426391 11.602690 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.978321385295146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.3014 % / 2.1923 % ||T1||/||T2|| : 6.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.965110 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.087724 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.043673 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038113 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.046284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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= 0.855612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7404133393 20.1476718488 2 0.7913027036 21.5324418940 3 0.7983549976 21.7243445747 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.664299067535623 @@ 4 2 -108.613409703197718 @@ 4 3 -108.606357409233524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6694 % Double Excitation Contribution : 99.3306 % ||T1||/||T2|| : 0.0821 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 | 17 | | -0.022028 | | 3 2 | 1 1 | 10 | | -0.022028 | | 4 1 | 1 3 | 7 | | -0.069518 | | 8 5 | 1 2 | 27 | | 0.024820 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.349327 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.891688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.016364 Printed all double excitations greater than 0.199329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4670 % Double Excitation Contribution : 13.5330 % ||T1||/||T2|| : 2.5277 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 | 17 | | 0.656103 | | 3 2 | 1 1 | 10 | | 0.656103 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.144050 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.105133 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.076844 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.144050 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.105133 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.076844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.185975 Printed all double excitations greater than 0.073575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6277 % Double Excitation Contribution : 10.3723 % ||T1||/||T2|| : 2.9396 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 | 17 | | 0.668233 | | 3 2 | 1 1 | 10 | | -0.668233 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.103306 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.103305 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.103306 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.103305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.189344 Printed all double excitations greater than 0.064412 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= 0.798355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.742449 20.203076 2 0.791590 21.540253 3 0.798650 21.732367 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= 0.798650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.742439 20.202797 2 0.791588 21.540218 3 0.798648 21.732331 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.606063930438253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6853 % Double Excitation Contribution : 99.3147 % ||T1||/||T2|| : 0.0831 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 | 17 | | -0.023006 | | 3 2 | 1 1 | 10 | | -0.023006 | | 4 1 | 1 3 | 7 | | -0.069935 | | 8 5 | 1 2 | 27 | | 0.025046 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.351545 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.890735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.016557 Printed all double excitations greater than 0.199313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6127 % Double Excitation Contribution : 13.3873 % ||T1||/||T2|| : 2.5436 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 | 17 | | 0.656662 | | 3 2 | 1 1 | 10 | | 0.656662 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.142757 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.104103 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.076563 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.142757 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.104103 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.076563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.186132 Printed all double excitations greater than 0.073177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7616 % Double Excitation Contribution : 10.2384 % ||T1||/||T2|| : 2.9609 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 | 17 | | 0.668736 | | 3 2 | 1 1 | 10 | | -0.668736 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.102069 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.102069 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.102069 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.102069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063995 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= 0.791588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.742685 20.209477 2 0.791620 21.541067 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.613092725683870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6874 % Double Excitation Contribution : 99.3126 % ||T1||/||T2|| : 0.0832 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 | 17 | | -0.023117 | | 3 2 | 1 1 | 10 | | -0.023117 | | 4 1 | 1 3 | 7 | | -0.070002 | | 8 5 | 1 2 | 27 | | 0.025071 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.351770 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.890622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.016582 Printed all double excitations greater than 0.199311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6124 % Double Excitation Contribution : 13.3876 % ||T1||/||T2|| : 2.5435 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 | 17 | | 0.656661 | | 3 2 | 1 1 | 10 | | 0.656661 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.142761 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.104084 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.076563 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.142761 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.104084 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.076563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.186132 Printed all double excitations greater than 0.073178 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.742685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744347 20.254719 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744292 20.253209 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.660420662291102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6996 % Double Excitation Contribution : 99.3004 % ||T1||/||T2|| : 0.0839 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 | 17 | | -0.023800 | | 3 2 | 1 1 | 10 | | -0.023800 | | 4 1 | 1 3 | 7 | | -0.070339 | | 8 5 | 1 2 | 27 | | 0.025255 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.353557 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.889866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.016728 Printed all double excitations greater than 0.199299 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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= 0.834749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7130814861 19.4039342903 2 0.7389562636 20.1080228026 3 0.7845480278 21.3486378157 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.691630920732578 @@ 4 2 -108.665756143218005 @@ 4 3 -108.620164378994900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0362 % Double Excitation Contribution (+/-): 0.7228 % / 99.2410 % ||T1||/||T2|| : 0.0190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.013263 | | 3 2 | 1 1 | 10 | | -0.013263 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.340099 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.886584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.003806 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6721 % Double Excitation Contribution (+/-): 0.1165 % / 90.2114 % ||T1||/||T2|| : 0.3272 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 | 17 | | -0.218524 | | 3 2 | 1 1 | 10 | | -0.218524 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.470628 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.423668 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.470628 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.423668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.062200 Printed all double excitations greater than 0.190082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8554 % Double Excitation Contribution (+/-): 0.3304 % / 31.8142 % ||T1||/||T2|| : 1.4529 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 | 17 | | -0.580859 | | 3 2 | 1 1 | 10 | | 0.580859 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.303136 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.205011 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.303136 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.205011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.164749 Printed all double excitations greater than 0.113392 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= 0.784548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.714924 19.454080 2 0.740199 20.141833 3 0.785484 21.374096 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= 0.785484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.714891 19.453162 2 0.740178 20.141257 3 0.785475 21.373869 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.619237166185158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0346 % Double Excitation Contribution (+/-): 0.7235 % / 99.2419 % ||T1||/||T2|| : 0.0186 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 | 17 | | 0.012946 | | 3 2 | 1 1 | 10 | | -0.012955 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.342163 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.885961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.003720 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0906 % Double Excitation Contribution (+/-): 0.1171 % / 89.7923 % ||T1||/||T2|| : 0.3350 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 | 17 | | -0.223243 | | 3 2 | 1 1 | 10 | | -0.223243 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.469578 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.422453 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.469577 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.422452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.063531 Printed all double excitations greater than 0.189641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.8939 % Double Excitation Contribution (+/-): 0.3283 % / 29.7779 % ||T1||/||T2|| : 1.5237 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 | 17 | | -0.587937 | | 3 2 | 1 1 | 10 | | 0.591177 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.294315 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.195602 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.294425 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.195946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.167205 Printed all double excitations greater than 0.109738 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= 0.740178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716496 19.496855 2 0.741265 20.170846 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= 0.741265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716458 19.495821 2 0.741241 20.170197 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.663471282846999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0338 % Double Excitation Contribution (+/-): 0.7242 % / 99.2420 % ||T1||/||T2|| : 0.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.012790 | | 3 2 | 1 1 | 10 | | -0.012787 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.343879 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.885432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.003675 Printed all double excitations greater than 0.199966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4753 % Double Excitation Contribution (+/-): 0.1176 % / 89.4071 % ||T1||/||T2|| : 0.3421 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 | 17 | | -0.227494 | | 3 2 | 1 1 | 10 | | -0.227494 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.468621 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.421330 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.468623 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.421329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.064731 Printed all double excitations greater than 0.189235 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.717316 19.519149 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.717316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.717286 19.518348 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.687426301673455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0327 % Double Excitation Contribution (+/-): 0.7244 % / 99.2428 % ||T1||/||T2|| : 0.0181 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 | 17 | | 0.012584 | | 3 2 | 1 1 | 10 | | -0.012584 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.344771 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.885161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.003619 Printed all double excitations greater than 0.199967 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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= 0.703573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4114203324 11.1953167377 2 0.5891931245 16.0327604842 3 0.6981701718 18.9981767890 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.993292074361932 @@ 5 2 -108.815519282313744 @@ 5 3 -108.706542234988248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9812 % Double Excitation Contribution : 4.0188 % ||T1||/||T2|| : 4.8870 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 | 43 | | 0.682508 | | 7 3 | 1 1 | 51 | | -0.682508 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.072972 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.043068 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.072972 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.043068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7404 % Double Excitation Contribution : 4.2596 % ||T1||/||T2|| : 4.7409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.278558 | | 6 2 | 1 1 | 43 | | 0.645475 | | 7 3 | 1 1 | 51 | | 0.645475 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063465 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.044173 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.063465 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.044173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.041278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4795 % Double Excitation Contribution : 7.5205 % ||T1||/||T2|| : 3.5067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.945448 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067139 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.079385 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.061456 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.099937 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.099937 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.055573 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.055573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.192332 Printed all double excitations greater than 0.054847 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= 0.698170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411451 11.196160 2 0.589256 16.034475 3 0.698180 18.998439 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.706532595505450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9821 % Double Excitation Contribution : 4.0179 % ||T1||/||T2|| : 4.8876 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 | 43 | | 0.682509 | | 7 3 | 1 1 | 51 | | -0.682509 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.072954 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.043060 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.072954 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.043060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7412 % Double Excitation Contribution : 4.2588 % ||T1||/||T2|| : 4.7414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.278607 | | 6 2 | 1 1 | 43 | | 0.645462 | | 7 3 | 1 1 | 51 | | 0.645462 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063448 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.044168 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.063448 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.044168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4827 % Double Excitation Contribution : 7.5173 % ||T1||/||T2|| : 3.5075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.945464 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067118 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.079365 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.061445 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.099910 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.099910 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.055566 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.055566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.192336 Printed all double excitations greater than 0.054836 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= 0.589256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412045 11.212312 2 0.590454 16.067066 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= 0.590454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412039 11.212150 2 0.590442 16.066747 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.814270287817251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0057 % Double Excitation Contribution : 3.9943 % ||T1||/||T2|| : 4.9026 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 | 43 | | 0.682570 | | 7 3 | 1 1 | 51 | | -0.682570 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.072320 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.042938 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.072320 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.042938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195965 Printed all double excitations greater than 0.039971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7588 % Double Excitation Contribution : 4.2412 % ||T1||/||T2|| : 4.7517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.280794 | | 6 2 | 1 1 | 43 | | 0.644955 | | 7 3 | 1 1 | 51 | | 0.644955 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.062871 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.044060 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062871 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.044060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195713 Printed all double excitations greater than 0.041188 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412913 11.235925 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412909 11.235821 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.991803575034666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0395 % Double Excitation Contribution : 3.9605 % ||T1||/||T2|| : 4.9244 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 | 43 | | 0.682659 | | 7 3 | 1 1 | 51 | | -0.682659 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.071420 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.042763 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.071420 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.042763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039802 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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= 0.666046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3158579465 8.5949319393 2 0.3596195419 9.7857455251 3 0.6609178291 17.9844889788 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.088854460250531 @@ 5 2 -109.045092864860152 @@ 5 3 -108.743794577699632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3618 % Double Excitation Contribution (+/-): 0.1578 % / 0.4804 % ||T1||/||T2|| : 12.4777 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 | 43 | | 0.683830 | | 7 3 | 1 1 | 51 | | 0.683830 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004443 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004443 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003538 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003538 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009304 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004249 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005937 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003288 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003826 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003919 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003786 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012213 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003752 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006452 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003935 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005128 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003826 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004249 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003752 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006452 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003919 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003786 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003935 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005128 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009304 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008489 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003640 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004518 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003383 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010483 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012213 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005937 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003288 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003836 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004297 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003836 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004297 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003204 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003266 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011028 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003502 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011028 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003502 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003433 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003433 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008453 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005657 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004316 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004589 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004039 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003603 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004576 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005572 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008453 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003286 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005457 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004174 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010254 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003351 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004800 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004279 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010103 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003546 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011428 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003301 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007946 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004174 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005343 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011428 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003301 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003204 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011028 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003502 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003266 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011028 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003502 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003433 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003433 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005657 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004316 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004589 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004039 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003603 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004576 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008453 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005572 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008453 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011428 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003301 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003286 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005457 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007946 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011428 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004174 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004174 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010254 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003351 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004800 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004279 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010103 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003546 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003301 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005343 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003826 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003826 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010483 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008489 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003640 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004518 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3272 % Double Excitation Contribution (+/-): 0.1144 % / 0.5584 % ||T1||/||T2|| : 12.1500 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 | 43 | | -0.688106 | | 7 3 | 1 1 | 51 | | 0.688106 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004492 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004492 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003444 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003444 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013699 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004122 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005045 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011462 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004567 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005356 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005602 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003587 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003420 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003748 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005053 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003409 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012116 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003703 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006208 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004182 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004895 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004312 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003379 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003599 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003748 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005045 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003703 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006208 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003420 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005053 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003409 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004182 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004895 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003379 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006895 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011462 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004567 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005356 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004312 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003599 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004694 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013699 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004122 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012116 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005602 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003587 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003976 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003976 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003332 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003300 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011238 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003562 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004977 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003471 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005344 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004458 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004738 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004147 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003635 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004494 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003332 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005544 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008313 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005350 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006282 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003785 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004139 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003499 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010705 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003428 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004876 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004385 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.010386 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003568 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011249 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004046 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005281 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003332 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004977 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003300 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011238 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003562 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003471 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005344 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004458 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004738 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004147 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003635 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004494 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003332 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005544 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008313 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004046 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003499 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005350 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006282 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003785 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011249 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004139 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010705 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003428 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004876 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004385 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010386 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003568 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005281 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004854 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006445 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003542 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005069 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.005295 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004974 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004400 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007173 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003642 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004854 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006445 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003542 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005069 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006895 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.005295 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004694 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003642 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004974 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004400 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9879 % Double Excitation Contribution (+/-): 0.3487 % / 1.6634 % ||T1||/||T2|| : 6.9784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.234480 | | 5 1 | 1 3 | 29 | | 0.929643 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.043707 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.043707 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.031095 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.030546 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.031095 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.030546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028370 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= 0.660918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315868 8.595213 2 0.359636 9.786193 3 0.660913 17.984369 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.743798979169171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3618 % Double Excitation Contribution (+/-): 0.1578 % / 0.4804 % ||T1||/||T2|| : 12.4777 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 | 43 | | 0.683830 | | 7 3 | 1 1 | 51 | | 0.683830 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004443 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004443 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003538 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003538 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009304 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004249 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005937 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003288 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003826 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003919 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003786 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012213 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003752 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006452 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003935 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005128 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003826 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004249 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003752 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006452 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003919 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003786 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003935 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005128 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009304 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008489 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003640 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004518 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003383 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010483 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012213 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005937 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003288 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003836 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004297 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003836 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004297 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003204 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003266 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011028 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003502 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011028 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003502 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003433 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003433 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008453 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005657 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004316 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004589 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004039 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003603 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004576 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005572 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008453 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003286 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005457 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004174 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010253 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003351 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004800 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004279 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010103 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003546 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011428 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003301 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007946 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004174 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005343 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011428 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003301 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003204 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011028 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003502 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003266 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011028 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003502 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003433 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003433 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005657 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004316 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004589 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004039 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003603 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004576 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008453 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005572 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008453 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011428 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003301 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003286 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005457 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007946 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011428 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004174 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004174 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010253 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003351 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004800 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004279 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010103 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003546 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003301 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005343 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003826 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003826 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010483 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008489 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003640 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004518 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3272 % Double Excitation Contribution (+/-): 0.1144 % / 0.5584 % ||T1||/||T2|| : 12.1500 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 | 43 | | -0.688106 | | 7 3 | 1 1 | 51 | | 0.688106 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004492 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004492 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003444 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003444 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013699 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004122 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005045 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011462 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004567 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005356 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005602 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003587 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003420 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003748 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005053 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003409 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012116 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003703 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006208 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004182 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004895 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004312 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003379 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003599 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003748 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005045 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003703 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006208 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003420 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005053 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003409 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004182 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004895 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003379 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006895 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011462 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004567 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005356 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004312 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003599 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004694 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013699 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004122 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012116 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005602 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003587 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003976 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003976 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003332 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003300 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011238 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003562 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004977 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003471 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005344 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004458 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004738 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004147 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003635 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004494 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003332 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005544 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008313 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005350 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006282 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003785 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004139 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003499 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010705 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003428 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004876 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004385 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.010386 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003568 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011249 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004046 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005281 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003332 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004977 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003300 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011238 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003562 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003471 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005344 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004458 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004738 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004147 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003635 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004494 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003332 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005544 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008313 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004046 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003499 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005350 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006282 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003785 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011249 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004139 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010705 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003428 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004876 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004385 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010386 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003568 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005281 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004854 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006445 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003542 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005069 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.005295 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004974 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004400 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007173 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003642 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004854 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006445 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003542 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005069 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006895 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.005295 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004694 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003642 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004974 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004400 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9879 % Double Excitation Contribution (+/-): 0.3487 % / 1.6634 % ||T1||/||T2|| : 6.9784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.234480 | | 5 1 | 1 3 | 29 | | 0.929643 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.043707 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.043707 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.031095 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.030546 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.031095 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.030546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028370 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= 0.359636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316561 8.614057 2 0.360637 9.813422 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= 0.360637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316559 8.614012 2 0.360634 9.813352 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.044078361222958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3665 % Double Excitation Contribution (+/-): 0.1570 % / 0.4765 % ||T1||/||T2|| : 12.5245 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 | 43 | | 0.683744 | | 7 3 | 1 1 | 51 | | 0.683744 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004434 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004434 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003542 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003542 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009194 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004214 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005913 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003276 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003816 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003842 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003732 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012101 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003722 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006408 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003907 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005096 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003816 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004214 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003722 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006408 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003842 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003732 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003907 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005096 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009194 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008431 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003633 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004502 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003376 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010483 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012101 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005913 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003276 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003839 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004303 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003839 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004303 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003203 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003247 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010993 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003499 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010993 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003499 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003429 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003429 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008413 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005617 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004291 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004580 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004031 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003596 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004567 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005528 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008413 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003286 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005455 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004171 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010159 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003328 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004769 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004229 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010040 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003527 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011395 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003296 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007927 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004171 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005335 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011395 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003296 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003203 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010993 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003499 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003247 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010993 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003499 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003429 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003429 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005617 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004291 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004580 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004031 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003596 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004567 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008413 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005528 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008413 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011395 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003296 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003286 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005455 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007927 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011395 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004171 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004171 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010159 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003328 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004769 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004229 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010040 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003527 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003296 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005335 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003816 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003816 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010483 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008431 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003633 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004502 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3316 % Double Excitation Contribution (+/-): 0.1134 % / 0.5551 % ||T1||/||T2|| : 12.1902 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 | 43 | | -0.688053 | | 7 3 | 1 1 | 51 | | 0.688053 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004488 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004488 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003449 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003449 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013742 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004149 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005008 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011399 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004570 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005344 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005570 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003577 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003418 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003738 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004988 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003402 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.011998 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003671 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006166 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004153 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004859 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004306 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003367 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003590 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003738 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005008 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003671 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006166 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003418 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004988 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003402 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004153 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004859 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003367 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006784 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011399 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004570 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005344 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004306 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003590 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004656 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013742 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004149 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011998 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005570 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003577 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003982 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003982 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003332 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003282 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011200 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003559 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004964 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003465 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005312 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004434 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004730 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004142 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003628 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004488 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003318 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005504 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008273 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005349 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006271 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003777 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004135 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003486 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010616 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003408 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004849 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004332 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.010328 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003549 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011208 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004041 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005269 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003332 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004964 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003282 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011200 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003559 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003465 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005312 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004434 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004730 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004142 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003628 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004488 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003318 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005504 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008273 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004041 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003486 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005349 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006271 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003777 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011208 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004135 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010616 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003408 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004849 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004332 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010328 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003549 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005269 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004840 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006423 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003528 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005042 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.005257 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004972 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004383 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007148 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003621 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004840 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006423 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003528 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005042 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006784 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.005257 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004656 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003621 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004972 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004383 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003270 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316654 8.616587 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.088058643759240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3672 % Double Excitation Contribution (+/-): 0.1568 % / 0.4760 % ||T1||/||T2|| : 12.5313 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 | 43 | | 0.683741 | | 7 3 | 1 1 | 51 | | 0.683741 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004433 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004433 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003541 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003541 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009179 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004212 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005907 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003274 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003182 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003814 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003836 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003725 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012086 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003718 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006402 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003902 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005090 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003814 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004212 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003718 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006402 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003182 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003836 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003725 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003902 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005090 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009179 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008417 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003631 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004499 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003374 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010482 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012086 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005907 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003274 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003837 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004305 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003837 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004305 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003204 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003244 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010987 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003498 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010987 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003498 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003428 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003428 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008409 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005612 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004288 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004579 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004029 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003594 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004566 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005523 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008409 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003287 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005453 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004171 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010150 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003325 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004767 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004223 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010035 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003524 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011391 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003294 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007923 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004171 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005333 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011391 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003294 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003204 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010987 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003498 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003244 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010987 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003498 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003428 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003428 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005612 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004288 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004579 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004029 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003594 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004566 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008409 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005523 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008409 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011391 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003294 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003287 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005453 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007923 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011391 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004171 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004171 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010150 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003325 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004767 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004223 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010035 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003524 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003294 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005333 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003814 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003814 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010482 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008417 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003631 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004499 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003182 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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= 0.863575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3683005144 10.0219668025 2 0.7632542557 20.7692048016 3 0.8518679441 23.1805059221 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.036411892382731 @@ 6 2 -108.641458151101247 @@ 6 3 -108.552844462731926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5252 % Double Excitation Contribution : 7.4748 % ||T1||/||T2|| : 3.5183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.945400 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.163912 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104666 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192380 Printed all double excitations greater than 0.054680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2103 % Double Excitation Contribution : 6.7897 % ||T1||/||T2|| : 3.7052 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 | 25 | | 0.956920 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052916 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.063428 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.054880 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.054104 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059346 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054310 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.076911 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.058380 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.065981 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.056923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193091 Printed all double excitations greater than 0.052114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9917 % Double Excitation Contribution : 27.0083 % ||T1||/||T2|| : 1.6439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.793843 | | 6 1 | 1 2 | 9 | | 0.244711 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.314113 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.105046 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.120751 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.229097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.170870 Printed all double excitations greater than 0.103939 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= 0.851868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368321 10.022536 2 0.763316 20.770892 3 0.851978 23.183491 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= 0.851978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368321 10.022532 2 0.763316 20.770878 3 0.851977 23.183464 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.552735772224494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5334 % Double Excitation Contribution : 7.4666 % ||T1||/||T2|| : 3.5204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.945443 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.163798 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104597 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192389 Printed all double excitations greater than 0.054650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2167 % Double Excitation Contribution : 6.7833 % ||T1||/||T2|| : 3.7070 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 | 25 | | 0.956956 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052875 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.063335 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.054859 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.054080 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059311 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054273 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.076879 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.058335 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.065943 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.056910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193098 Printed all double excitations greater than 0.052090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2103 % Double Excitation Contribution : 26.7897 % ||T1||/||T2|| : 1.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.795538 | | 6 1 | 1 2 | 9 | | 0.243626 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.312157 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.105132 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.120852 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.227497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.171126 Printed all double excitations greater than 0.103517 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= 0.763316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368474 10.026695 2 0.763755 20.782836 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= 0.763755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368474 10.026680 2 0.763753 20.782787 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.640959017469257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5927 % Double Excitation Contribution : 7.4073 % ||T1||/||T2|| : 3.5356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.945759 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.162975 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104000 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192450 Printed all double excitations greater than 0.054433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2755 % Double Excitation Contribution : 6.7245 % ||T1||/||T2|| : 3.7244 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 | 25 | | 0.957271 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052410 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.062513 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.054626 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.053912 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059070 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054017 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.076651 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057804 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.065693 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.056404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193158 Printed all double excitations greater than 0.051863 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369146 10.044976 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369145 10.044954 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.035567123187363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8105 % Double Excitation Contribution : 7.1895 % ||T1||/||T2|| : 3.5929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.946909 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.159972 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101842 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.058973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192676 Printed all double excitations greater than 0.053627 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.845121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3178967479 8.6504105466 2 0.7489096262 20.3788675783 3 0.8151148676 22.1804038363 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.086815658882628 @@ 6 2 -108.655802780553742 @@ 6 3 -108.589597539242462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4374 % Double Excitation Contribution (+/-): 0.2952 % / 1.2674 % ||T1||/||T2|| : 7.9370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.971698 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033451 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059346 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032636 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9789 % Double Excitation Contribution (+/-): 0.3361 % / 1.6849 % ||T1||/||T2|| : 6.9627 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 | 25 | | 0.969055 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.044662 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030649 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.032276 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.034075 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.035209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8909 % Double Excitation Contribution (+/-): 9.1299 % / 44.9792 % ||T1||/||T2|| : 0.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.615865 | | 6 1 | 1 2 | 9 | | -0.196336 | | 6 1 | 2 3 | 18 | | -0.150431 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.410400 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.283632 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.457583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.135486 Printed all double excitations greater than 0.147118 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= 0.815115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317957 8.652046 2 0.749054 20.382803 3 0.815887 22.201412 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= 0.815887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317957 8.652043 2 0.749052 20.382749 3 0.815875 22.201092 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.588837268287747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4408 % Double Excitation Contribution (+/-): 0.2946 % / 1.2646 % ||T1||/||T2|| : 7.9459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.971716 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033409 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059248 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032577 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9862 % Double Excitation Contribution (+/-): 0.3349 % / 1.6789 % ||T1||/||T2|| : 6.9756 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 | 25 | | 0.969060 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.044391 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030595 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.032206 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.034025 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.035211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0667 % Double Excitation Contribution (+/-): 8.8726 % / 44.0607 % ||T1||/||T2|| : 0.9430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.624877 | | 6 1 | 1 2 | 9 | | -0.195075 | | 6 1 | 2 3 | 18 | | -0.154658 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.405968 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.279473 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.452362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.137210 Printed all double excitations greater than 0.145511 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= 0.749052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318087 8.655599 2 0.749367 20.391319 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= 0.749367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318087 8.655597 2 0.749366 20.391299 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.655345952514750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4480 % Double Excitation Contribution (+/-): 0.2933 % / 1.2587 % ||T1||/||T2|| : 7.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.971759 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033323 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059050 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032456 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0080 % Double Excitation Contribution (+/-): 0.3325 % / 1.6595 % ||T1||/||T2|| : 7.0144 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 | 25 | | 0.969106 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.043625 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030488 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031971 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.033930 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028227 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318884 8.677272 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318884 8.677267 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.085828704447337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4889 % Double Excitation Contribution (+/-): 0.2863 % / 1.2248 % ||T1||/||T2|| : 8.0733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.971990 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032830 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.057860 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031777 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024585 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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= 0.863575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3683005144 10.0219668025 2 0.7632542557 20.7692048016 3 0.8518679441 23.1805059221 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.036411892382731 @@ 7 2 -108.641458151101247 @@ 7 3 -108.552844462731926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5252 % Double Excitation Contribution : 7.4748 % ||T1||/||T2|| : 3.5183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.945400 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104666 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.163912 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192380 Printed all double excitations greater than 0.054680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2103 % Double Excitation Contribution : 6.7897 % ||T1||/||T2|| : 3.7052 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 | 28 | | 0.956920 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052916 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.063428 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.054880 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.054104 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.058380 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.065981 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054310 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059346 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.076911 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.056923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193091 Printed all double excitations greater than 0.052114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9917 % Double Excitation Contribution : 27.0083 % ||T1||/||T2|| : 1.6439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.793843 | | 7 1 | 1 2 | 9 | | 0.244711 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.314113 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.120751 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.105046 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.229097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.170870 Printed all double excitations greater than 0.103939 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= 0.851868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368321 10.022536 2 0.763316 20.770892 3 0.851978 23.183491 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= 0.851978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368321 10.022532 2 0.763316 20.770878 3 0.851977 23.183464 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.552735772224509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5334 % Double Excitation Contribution : 7.4666 % ||T1||/||T2|| : 3.5204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.945443 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104597 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.163798 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192389 Printed all double excitations greater than 0.054650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2167 % Double Excitation Contribution : 6.7833 % ||T1||/||T2|| : 3.7070 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 | 28 | | 0.956956 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052875 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.063335 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.054859 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.054080 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.058335 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.065943 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054273 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059311 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.076879 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.056910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193098 Printed all double excitations greater than 0.052090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2103 % Double Excitation Contribution : 26.7897 % ||T1||/||T2|| : 1.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.795538 | | 7 1 | 1 2 | 9 | | 0.243626 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.312157 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.120852 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.105132 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.227497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.171126 Printed all double excitations greater than 0.103517 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= 0.763316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368474 10.026695 2 0.763755 20.782836 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= 0.763755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368474 10.026680 2 0.763753 20.782787 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.640959017469257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5927 % Double Excitation Contribution : 7.4073 % ||T1||/||T2|| : 3.5356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.945759 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104000 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.162975 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192450 Printed all double excitations greater than 0.054433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2755 % Double Excitation Contribution : 6.7245 % ||T1||/||T2|| : 3.7244 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 | 28 | | 0.957271 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052410 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.062513 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.054626 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.053912 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057804 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.065693 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054017 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059070 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.076651 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.056404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193158 Printed all double excitations greater than 0.051863 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369146 10.044976 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369145 10.044954 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.035567123187363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8105 % Double Excitation Contribution : 7.1895 % ||T1||/||T2|| : 3.5929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.946909 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101842 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.159972 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.058973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192676 Printed all double excitations greater than 0.053627 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.845121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3178967479 8.6504105466 2 0.7489096262 20.3788675783 3 0.8151148676 22.1804038363 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.086815658882628 @@ 7 2 -108.655802780553728 @@ 7 3 -108.589597539242462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4374 % Double Excitation Contribution (+/-): 0.2952 % / 1.2674 % ||T1||/||T2|| : 7.9370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.971698 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032636 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059346 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033451 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9789 % Double Excitation Contribution (+/-): 0.3361 % / 1.6849 % ||T1||/||T2|| : 6.9627 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 | 28 | | 0.969055 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.044662 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.032276 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.034075 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030649 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.035209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8909 % Double Excitation Contribution (+/-): 9.1299 % / 44.9792 % ||T1||/||T2|| : 0.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.615865 | | 7 1 | 1 2 | 9 | | -0.196336 | | 7 1 | 2 3 | 18 | | -0.150431 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.283632 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.410400 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.457583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.135486 Printed all double excitations greater than 0.147118 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= 0.815115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317957 8.652046 2 0.749054 20.382803 3 0.815887 22.201412 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= 0.815887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317957 8.652043 2 0.749052 20.382749 3 0.815875 22.201092 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.588837268287747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4408 % Double Excitation Contribution (+/-): 0.2946 % / 1.2646 % ||T1||/||T2|| : 7.9459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.971716 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032577 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059248 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033409 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9862 % Double Excitation Contribution (+/-): 0.3349 % / 1.6789 % ||T1||/||T2|| : 6.9756 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 | 28 | | 0.969060 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.044391 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.032206 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.034025 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030595 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.035211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0667 % Double Excitation Contribution (+/-): 8.8726 % / 44.0607 % ||T1||/||T2|| : 0.9430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.624877 | | 7 1 | 1 2 | 9 | | -0.195075 | | 7 1 | 2 3 | 18 | | -0.154658 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.279473 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.405968 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.452362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.137210 Printed all double excitations greater than 0.145511 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= 0.749052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318087 8.655599 2 0.749367 20.391319 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= 0.749367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318087 8.655597 2 0.749366 20.391299 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.655345952514750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4480 % Double Excitation Contribution (+/-): 0.2933 % / 1.2587 % ||T1||/||T2|| : 7.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.971759 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032456 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059050 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033323 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0080 % Double Excitation Contribution (+/-): 0.3325 % / 1.6595 % ||T1||/||T2|| : 7.0144 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 | 28 | | 0.969106 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.043625 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031971 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.033930 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030488 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028227 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318884 8.677272 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318884 8.677267 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.085828704447337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4889 % Double Excitation Contribution (+/-): 0.2863 % / 1.2248 % ||T1||/||T2|| : 8.0733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.971990 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031777 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.057860 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032830 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024585 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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= 0.979728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3955999559 10.7648223923 2 0.4096433367 11.1469622245 3 0.9660482422 26.2875098826 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.009112450939696 @@ 8 2 -108.995069070078927 @@ 8 3 -108.438664164643257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4168 % Double Excitation Contribution : 2.5832 % ||T1||/||T2|| : 6.1410 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 | 18 | | 0.685393 | | 7 2 | 1 1 | 10 | | -0.685393 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008658 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010685 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008758 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008658 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012578 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.010255 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.017006 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.014667 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.009693 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.009991 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022511 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.006977 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.009693 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014342 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013438 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006873 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012578 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.010255 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.009991 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022511 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.006977 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.009693 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.017006 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.014667 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.009693 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014342 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010685 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008758 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013438 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006873 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007612 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007612 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006634 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.022014 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006886 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.022014 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006886 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.010337 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009145 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.009669 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.008179 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007456 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006648 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008770 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.016796 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016796 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006944 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006944 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012483 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012483 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008396 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023031 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006540 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.008396 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.011226 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.023031 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006540 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006634 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.022014 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006886 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.022014 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006886 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.016796 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.010337 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009145 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.009669 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.008179 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007456 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006648 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008770 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016796 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012483 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006944 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006944 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012483 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023031 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008396 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.023031 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006540 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.008396 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006540 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.011226 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012578 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.010819 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.009693 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009820 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006445 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011642 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010255 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.006969 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.014977 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006666 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011227 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006907 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.006772 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.011029 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.007139 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010321 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014342 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017730 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018662 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.009693 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.012425 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011642 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010255 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.006969 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.010819 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.009693 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012578 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.011029 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018662 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.009693 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006445 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011227 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006907 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017730 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.014977 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.006772 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.007139 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010321 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014342 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006666 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.012425 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197400 Printed all double excitations greater than 0.006429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9090 % Double Excitation Contribution : 4.0910 % ||T1||/||T2|| : 4.8419 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 | 18 | | 0.682316 | | 7 2 | 1 1 | 10 | | 0.682316 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.074957 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.043393 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.074957 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.043393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3138 % Double Excitation Contribution : 14.6862 % ||T1||/||T2|| : 2.4102 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 | 19 | | 0.642815 | | 7 2 | 2 1 | 11 | | 0.642855 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.095273 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.095277 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.093894 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.093899 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.105276 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.088384 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.088592 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.088377 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.105272 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.088588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.184731 Printed all double excitations greater than 0.076645 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= 0.966048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395678 10.766932 2 0.409742 11.149658 3 0.966146 26.290163 Converged root to diff. -0.000098 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.438566655036510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4168 % Double Excitation Contribution : 2.5832 % ||T1||/||T2|| : 6.1410 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 | 18 | | 0.685393 | | 7 2 | 1 1 | 10 | | -0.685393 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008658 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010685 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008758 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008658 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012578 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.010255 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.017006 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.014667 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.009693 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.009991 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022511 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.006977 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.009693 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014342 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013438 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006873 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012578 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.010255 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.009991 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022511 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.006977 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.009693 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.017006 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.014667 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.009693 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014342 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010685 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008758 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013438 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006873 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007612 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007612 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006634 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.022014 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006886 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.022014 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006886 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.010337 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009145 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.009669 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.008179 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007456 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006648 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008770 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.016796 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016796 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006944 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006944 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012483 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012483 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008396 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023031 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006540 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.008396 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.011226 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.023031 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006540 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006634 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.022014 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006886 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.022014 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006886 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.016796 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.010337 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009145 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.009669 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.008179 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007456 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006648 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008770 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016796 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012483 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006944 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006944 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012483 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023031 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008396 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.023031 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006540 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.008396 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006540 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.011226 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012578 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.010819 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.009693 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009820 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006445 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011642 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010255 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.006969 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.014977 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006666 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011227 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006907 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.006772 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.011029 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.007139 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010321 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014342 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017730 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018662 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.009693 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.012425 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011642 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010255 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.006969 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.010819 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.009693 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012578 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.011029 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018662 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.009693 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006445 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011227 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006907 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017730 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.014977 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.006772 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.007139 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010321 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014342 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006666 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.012425 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197400 Printed all double excitations greater than 0.006429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9127 % Double Excitation Contribution : 4.0873 % ||T1||/||T2|| : 4.8442 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 | 18 | | 0.682326 | | 7 2 | 1 1 | 10 | | 0.682326 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.074860 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.043370 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.074860 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.043370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3518 % Double Excitation Contribution : 14.6482 % ||T1||/||T2|| : 2.4139 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 | 19 | | 0.642952 | | 7 2 | 2 1 | 11 | | 0.642989 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.095212 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.095216 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.093612 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.093616 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.105175 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.088168 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.088515 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.088163 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.105170 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.088510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.184772 Printed all double excitations greater than 0.076546 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= 0.409742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398378 10.840425 2 0.412923 11.236216 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= 0.412923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398367 10.840104 2 0.412909 11.235838 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.991802963134688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4347 % Double Excitation Contribution : 2.5653 % ||T1||/||T2|| : 6.1630 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 | 18 | | 0.685328 | | 7 2 | 1 1 | 10 | | -0.685328 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008656 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010648 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008785 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008656 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012512 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.010162 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.017088 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.014863 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.009682 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.010066 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022603 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007057 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.009682 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014265 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013402 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006934 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012512 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.010162 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.010066 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022603 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007057 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.009682 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.017088 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.014863 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.009682 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014265 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010648 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008785 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013402 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006934 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007649 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007649 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006638 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.021903 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006878 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021903 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006878 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.010215 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009040 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.009621 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.008153 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007437 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006645 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008740 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.016661 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016661 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006902 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006902 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012458 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012458 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008384 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.022920 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006522 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.008384 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.011185 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.022920 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006522 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006638 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021903 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006878 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.021903 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006878 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.016661 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.010215 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009040 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.009621 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.008153 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007437 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006645 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008740 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016661 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012458 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006902 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006902 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012458 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.022920 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008384 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.022920 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006522 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.008384 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006522 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.011185 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012512 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.011087 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.009682 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009678 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006429 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011287 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010162 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.006933 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.014781 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006644 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011109 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006859 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.006764 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.010504 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.006903 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010130 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014265 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017535 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018827 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.009682 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.012229 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011287 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010162 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.006933 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.011087 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.009682 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012512 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.010504 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018827 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.009682 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006429 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011109 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006859 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017535 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.014781 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.006764 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.006903 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010130 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014265 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006644 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.012229 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.006407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0400 % Double Excitation Contribution : 3.9600 % ||T1||/||T2|| : 4.9247 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 | 18 | | 0.682660 | | 7 2 | 1 1 | 10 | | 0.682660 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.071407 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.042766 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.071407 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.042766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039800 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398420 10.841568 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.006292110751275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4347 % Double Excitation Contribution : 2.5653 % ||T1||/||T2|| : 6.1630 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 | 18 | | 0.685328 | | 7 2 | 1 1 | 10 | | -0.685328 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008656 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010648 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008785 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008656 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012512 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.010162 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.017088 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.014863 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.009682 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.010066 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022603 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007057 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.009682 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014265 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013402 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006934 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012512 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.010162 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.010066 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022603 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007057 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.009682 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.017088 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.014863 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.009682 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014265 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010648 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008785 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013402 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006934 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007649 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007649 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006638 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.021903 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006878 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021903 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006878 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.010215 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009040 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.009621 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.008153 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007437 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006645 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008740 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.016661 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016661 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006902 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006902 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012458 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012458 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008384 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.022920 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006522 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.008384 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.011185 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.022920 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006522 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006638 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021903 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006878 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.021903 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006878 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.016661 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.010215 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009040 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.009621 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.008153 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007437 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006645 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008740 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016661 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012458 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006902 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006902 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012458 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.022920 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008384 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.022920 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006522 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.008384 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006522 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.011185 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012512 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.011087 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.009682 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009678 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006429 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011287 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010162 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.006933 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.014781 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006644 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011109 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006859 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.006764 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.010504 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.006903 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010130 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014265 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017535 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018827 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.009682 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.012229 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011287 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010162 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.006933 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.011087 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.009682 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012512 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.010504 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018827 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.009682 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006429 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011109 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006859 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017535 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.014781 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.006764 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.006903 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010130 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014265 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006644 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.012229 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.006407 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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= 0.899660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3586760548 9.7600719328 2 0.3881757597 10.5627997389 3 0.7937684723 21.5995388737 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.046036352043899 @@ 8 2 -109.016536647071888 @@ 8 3 -108.610943934489029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3233 % Double Excitation Contribution (+/-): 0.1153 % / 0.5613 % ||T1||/||T2|| : 12.1155 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 | 18 | | 0.688159 | | 7 2 | 1 1 | 10 | | 0.688159 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003439 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003439 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004494 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006556 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004053 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004494 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003756 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005043 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006778 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009151 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009005 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003398 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003756 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006994 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009151 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004727 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009005 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003293 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005043 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006778 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006556 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004053 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003398 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003969 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003969 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003331 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011270 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003565 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003316 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004988 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003474 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005369 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004479 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004745 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004152 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003641 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004501 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008349 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003350 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005582 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003510 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010786 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003447 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004899 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005350 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004051 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006290 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004430 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010434 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003583 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004413 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003792 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004143 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005289 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011282 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003331 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003316 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004988 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011270 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003565 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003474 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008349 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005369 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004479 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004745 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004152 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003641 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004501 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003350 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005582 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005350 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006290 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003510 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003792 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004051 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004413 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011282 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004143 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010786 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003447 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004899 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004430 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010434 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003583 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005289 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004867 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006463 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005077 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004975 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004210 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004925 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.005116 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003555 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005092 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003415 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004458 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005631 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003595 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003421 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.008398 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005075 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007192 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008620 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006445 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003739 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006248 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.005116 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003555 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005092 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003415 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006994 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004727 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005077 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003293 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004975 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004867 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006463 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.008398 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006445 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005631 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003595 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008620 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004458 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003421 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005075 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007192 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003739 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006248 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004210 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.003290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7986 % Double Excitation Contribution (+/-): 0.1429 % / 1.0586 % ||T1||/||T2|| : 9.0682 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 | 18 | | -0.689854 | | 7 2 | 1 1 | 10 | | 0.689853 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.038303 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.022029 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.038303 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.022029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5066 % Double Excitation Contribution (+/-): 0.6919 % / 96.8016 % ||T1||/||T2|| : 0.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | -0.098883 | | 8 1 | 1 3 | 7 | | 0.118095 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.671162 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.671162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.031664 Printed all double excitations greater than 0.197478 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= 0.793768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359125 9.772286 2 0.388836 10.580774 3 0.796787 21.681687 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= 0.796787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359114 9.771993 2 0.388822 10.580393 3 0.796707 21.679512 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.608004984638413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3251 % Double Excitation Contribution (+/-): 0.1149 % / 0.5600 % ||T1||/||T2|| : 12.1317 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 | 18 | | 0.688135 | | 7 2 | 1 1 | 10 | | 0.688135 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003442 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003442 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004493 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006545 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004054 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004493 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003752 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005047 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006793 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009136 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009010 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003396 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003752 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006945 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009136 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004711 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009010 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005047 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006793 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006545 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004054 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003396 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003973 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003973 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003332 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011254 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003564 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003309 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004983 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003473 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005356 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004469 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004742 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004151 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003638 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004498 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008330 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003349 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005566 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003505 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010746 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003441 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004888 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005350 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004049 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006287 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004406 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010408 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003575 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004406 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003789 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004142 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005285 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011264 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003332 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003309 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004983 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011254 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003564 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003473 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008330 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005356 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004469 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004742 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004151 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003638 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004498 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003349 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005566 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005350 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006287 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003505 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003789 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004049 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004406 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011264 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004142 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010746 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003441 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004888 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004406 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010408 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003575 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005285 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004861 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006454 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005092 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004974 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004198 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004910 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.005090 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003548 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005080 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003413 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004443 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005617 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003591 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003420 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.008344 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005060 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007182 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008597 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006458 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003727 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006232 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.005090 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003548 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005080 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003413 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006945 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004711 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005092 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004974 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004861 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006454 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.008344 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006458 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005617 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003591 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008597 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004443 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003420 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005060 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007182 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003727 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006232 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004198 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.003286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8081 % Double Excitation Contribution (+/-): 0.1424 % / 1.0496 % ||T1||/||T2|| : 9.1048 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 | 18 | | -0.689859 | | 7 2 | 1 1 | 10 | | 0.689859 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.037876 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.021958 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.037876 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.021958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5441 % Double Excitation Contribution (+/-): 0.6876 % / 96.7683 % ||T1||/||T2|| : 0.1616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | -0.099967 | | 8 1 | 1 3 | 7 | | 0.118739 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.670988 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.670988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.031901 Printed all double excitations greater than 0.197439 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= 0.388822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360551 9.811088 2 0.390891 10.636698 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= 0.390891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360545 9.810940 2 0.390885 10.636509 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.013827889296778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3312 % Double Excitation Contribution (+/-): 0.1134 % / 0.5554 % ||T1||/||T2|| : 12.1868 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 | 18 | | 0.688056 | | 7 2 | 1 1 | 10 | | 0.688056 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003449 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003449 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004488 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006512 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004056 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004488 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003739 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005062 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006829 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009095 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009015 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003390 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003294 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003739 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006796 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009095 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004660 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009015 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005062 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006829 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006512 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004056 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003390 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003294 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003980 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003980 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003332 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011203 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003559 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003284 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004965 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003467 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005315 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004435 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004732 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004142 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003628 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004488 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008275 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003320 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005506 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003489 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010623 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003410 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004850 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005349 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004041 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006273 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004338 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010333 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003551 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004385 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003778 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004136 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005270 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011212 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003332 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003284 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004965 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011203 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003559 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003467 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008275 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005315 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004435 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004732 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004142 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003628 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004488 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003320 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005506 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005349 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006273 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003489 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003778 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004041 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004385 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011212 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004136 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010623 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003410 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004850 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004338 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010333 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003551 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005270 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004842 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006426 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005135 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004972 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004157 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004863 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004994 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003529 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005044 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003403 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004395 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005573 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003577 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003417 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.008173 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005011 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007151 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008519 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006493 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003674 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006168 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004994 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003529 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005044 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003403 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006796 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004660 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005135 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004972 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004842 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006426 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.008173 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006493 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005573 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003577 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008519 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004395 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003417 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005011 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007151 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003674 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006168 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004157 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8372 % Double Excitation Contribution (+/-): 0.1406 % / 1.0223 % ||T1||/||T2|| : 9.2193 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 | 18 | | -0.689877 | | 7 2 | 1 1 | 10 | | 0.689877 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.036603 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.021732 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.036603 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.021732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021567 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360625 9.813093 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.044087875070673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3312 % Double Excitation Contribution (+/-): 0.1134 % / 0.5554 % ||T1||/||T2|| : 12.1868 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 | 18 | | 0.688056 | | 7 2 | 1 1 | 10 | | 0.688056 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003449 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003449 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004488 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006512 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004056 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004488 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003739 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005062 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006829 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009095 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009015 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003390 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003294 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003739 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006796 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009095 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004660 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009015 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005062 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006829 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006512 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004056 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003390 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003294 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003980 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003980 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003332 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011203 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003559 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003284 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004965 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003467 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005315 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004435 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004732 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004142 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003628 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004488 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008275 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003320 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005506 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003489 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010623 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003410 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004850 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005349 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004041 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006273 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004338 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010333 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003551 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004385 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003778 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004136 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005270 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011212 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003332 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003284 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004965 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011203 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003559 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003467 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008275 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005315 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004435 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004732 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004142 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003628 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004488 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003320 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005506 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005349 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006273 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003489 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003778 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004041 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004385 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011212 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004136 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010623 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003410 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004850 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004338 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010333 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003551 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005270 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004842 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006426 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005135 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004972 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004157 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004863 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004994 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003529 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005044 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003403 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004395 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005573 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003577 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003417 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.008173 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005011 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007151 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008519 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006493 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003674 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006168 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004994 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003529 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005044 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003403 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006796 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004660 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005135 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004972 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004842 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006426 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.008173 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006493 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005573 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003577 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008519 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004395 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003417 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005011 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007151 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003674 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006168 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004157 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003271 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9869810955 Total MP2 energy: -109.3849043976 Total CC2 energy: -109.3907181326 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6782995 | 18.45747 | 148869.525 | 94.81 | | ^1Ag | 2 | 0.7885556 | 21.45769 | 173067.945 | 96.57 | | ^1Ag | 3 | 0.8136618 | 22.14086 | 178578.123 | 91.99 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6306771 | 17.16160 | 138417.619 | 98.53 | | ^3Ag | 2 | 0.7454521 | 20.28478 | 163607.814 | 98.98 | | ^3Ag | 3 | 0.7895128 | 21.48374 | 173278.028 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5298412 | 14.41771 | 116286.695 | 93.36 | | ^1B3u | 2 | 0.7323315 | 19.92775 | 160728.193 | 97.03 | | ^1B3u | 3 | 0.7562879 | 20.57964 | 165986.009 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4327906 | 11.77683 | 94986.558 | 98.59 | | ^3B3u | 2 | 0.7036003 | 19.14594 | 154422.425 | 99.05 | | ^3B3u | 3 | 0.7513169 | 20.44437 | 164895.001 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5298412 | 14.41771 | 116286.695 | 93.36 | | ^1B2u | 2 | 0.7323315 | 19.92775 | 160728.193 | 97.03 | | ^1B2u | 3 | 0.7562879 | 20.57964 | 165986.009 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4327906 | 11.77683 | 94986.558 | 98.59 | | ^3B2u | 2 | 0.7036003 | 19.14594 | 154422.425 | 99.05 | | ^3B2u | 3 | 0.7513169 | 20.44437 | 164895.001 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8218764 | 22.36440 | 180381.026 | 96.88 | | ^1B1g | 2 | 0.8263378 | 22.48580 | 181360.184 | 97.12 | | ^1B1g | 3 | 1.2078718 | 32.86786 | 265097.209 | 94.85 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8087594 | 22.00746 | 177502.171 | 99.18 | | ^3B1g | 2 | 0.8270763 | 22.50589 | 181522.275 | 99.08 | | ^3B1g | 3 | 1.1994403 | 32.63843 | 263246.718 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4313435 | 11.73745 | 94668.950 | 97.84 | | ^1B1u | 2 | 0.6128390 | 16.67620 | 134502.611 | 97.25 | | ^1B1u | 3 | 0.6956025 | 18.92831 | 152667.101 | 94.68 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3325536 | 9.04924 | 72987.084 | 99.52 | | ^3B1u | 2 | 0.3740750 | 10.17910 | 82099.980 | 99.50 | | ^3B1u | 3 | 0.6641628 | 18.07279 | 145766.880 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3726408 | 10.14007 | 81785.208 | 95.49 | | ^1B2g | 2 | 0.7844971 | 21.34725 | 172177.202 | 96.51 | | ^1B2g | 3 | 0.8643245 | 23.51947 | 189697.300 | 93.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3235764 | 8.80496 | 71016.817 | 98.88 | | ^3B2g | 2 | 0.7681427 | 20.90223 | 168587.827 | 98.95 | | ^3B2g | 3 | 0.8536579 | 23.22921 | 187356.247 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3726408 | 10.14007 | 81785.208 | 95.49 | | ^1B3g | 2 | 0.7844971 | 21.34725 | 172177.202 | 96.51 | | ^1B3g | 3 | 0.8643245 | 23.51947 | 189697.300 | 93.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3235764 | 8.80496 | 71016.817 | 98.88 | | ^3B3g | 2 | 0.7681427 | 20.90223 | 168587.827 | 98.95 | | ^3B3g | 3 | 0.8536579 | 23.22921 | 187356.247 | 98.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4118485 | 11.20697 | 90390.288 | 98.18 | | ^1Au | 2 | 0.4313433 | 11.73745 | 94668.914 | 97.84 | | ^1Au | 3 | 0.9999151 | 27.20907 | 219455.991 | 95.71 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3740754 | 10.17911 | 82100.050 | 99.50 | | ^3Au | 2 | 0.4106761 | 11.17507 | 90132.991 | 99.33 | | ^3Au | 3 | 0.9880726 | 26.88682 | 216856.879 | 98.81 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7124186611 2 ^1Ag -108.6021625458 3 ^1Ag -108.5770563264 1 ^3Ag -108.7600410482 2 ^3Ag -108.6452660741 3 ^3Ag -108.6012053394 1 ^1B3u -108.8608769620 2 ^1B3u -108.6583865962 3 ^1B3u -108.6344302198 1 ^3B3u -108.9579275238 2 ^3B3u -108.6871177869 3 ^3B3u -108.6394012188 1 ^1B2u -108.8608769620 2 ^1B2u -108.6583865962 3 ^1B2u -108.6344302198 1 ^3B2u -108.9579275238 2 ^3B2u -108.6871177869 3 ^3B2u -108.6394012188 1 ^1B1g -108.5688416984 2 ^1B1g -108.5643803238 3 ^1B1g -108.1828463632 1 ^3B1g -108.5819587252 2 ^3B1g -108.5636417857 3 ^3B1g -108.1912778192 1 ^1B1u -108.9593746539 2 ^1B1u -108.7778791411 3 ^1B1u -108.6951156319 1 ^3B1u -109.0581645039 2 ^3B1u -109.0166430959 3 ^3B1u -108.7265553515 1 ^1B2g -109.0180773014 2 ^1B2g -108.6062210701 3 ^1B2g -108.5263936275 1 ^3B2g -109.0671417022 2 ^3B2g -108.6225754664 3 ^3B2g -108.5370602501 1 ^1B3g -109.0180773014 2 ^1B3g -108.6062210701 3 ^1B3g -108.5263936275 1 ^3B3g -109.0671417022 2 ^3B3g -108.6225754664 3 ^3B3g -108.5370602501 1 ^1Au -108.9788696733 2 ^1Au -108.9593748183 3 ^1Au -108.3908030533 1 ^3Au -109.0166427792 2 ^3Au -108.9800420024 3 ^3Au -108.4026454830 Total SCF energy: -108.9869810955 Total RSTAR energy: -109.3907181326 Total CCSD energy: -109.3861970378 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6822966 | 18.56624 | 149746.801 | 93.76 | | ^1Ag | 2 | 0.7778704 | 21.16693 | 170722.826 | 89.82 | | ^1Ag | 3 | 0.8275771 | 22.51952 | 181632.166 | 82.52 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6332841 | 17.23254 | 138989.801 | 98.54 | | ^3Ag | 2 | 0.7427700 | 20.21180 | 163019.165 | 98.63 | | ^3Ag | 3 | 0.7790443 | 21.19887 | 170980.455 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5177130 | 14.08769 | 113624.860 | 87.82 | | ^1B3u | 2 | 0.7223701 | 19.65669 | 158541.903 | 95.90 | | ^1B3u | 3 | 0.7568873 | 20.59595 | 166117.560 | 93.24 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4278560 | 11.64255 | 93903.535 | 98.19 | | ^3B3u | 2 | 0.6958397 | 18.93476 | 152719.160 | 98.93 | | ^3B3u | 3 | 0.7446960 | 20.26421 | 163441.879 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5177130 | 14.08769 | 113624.860 | 87.82 | | ^1B2u | 2 | 0.7223701 | 19.65669 | 158541.903 | 95.90 | | ^1B2u | 3 | 0.7568873 | 20.59595 | 166117.560 | 93.24 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4278560 | 11.64255 | 93903.535 | 98.19 | | ^3B2u | 2 | 0.6958397 | 18.93476 | 152719.160 | 98.93 | | ^3B2u | 3 | 0.7446960 | 20.26421 | 163441.879 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8024578 | 21.83599 | 176119.120 | 92.33 | | ^1B1g | 2 | 0.8093800 | 22.02435 | 177638.386 | 94.19 | | ^1B1g | 3 | 0.8556124 | 23.28240 | 187785.214 | 1.25 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7925032 | 21.56511 | 173934.348 | 97.64 | | ^3B1g | 2 | 0.8077811 | 21.98084 | 177287.452 | 97.62 | | ^3B1g | 3 | 0.8347493 | 22.71468 | 183206.289 | 13.15 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4177735 | 11.36819 | 91690.680 | 96.52 | | ^1B1u | 2 | 0.6117540 | 16.64667 | 134264.479 | 96.28 | | ^1B1u | 3 | 0.7035726 | 19.14518 | 154416.327 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3161154 | 8.60194 | 69379.302 | 99.43 | | ^3B1u | 2 | 0.3618410 | 9.84619 | 79414.911 | 99.39 | | ^3B1u | 3 | 0.6660456 | 18.12402 | 146180.120 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3712378 | 10.10189 | 81477.278 | 94.26 | | ^1B2g | 2 | 0.7740845 | 21.06391 | 169891.908 | 94.93 | | ^1B2g | 3 | 0.8635751 | 23.49907 | 189532.817 | 91.01 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3205521 | 8.72267 | 70353.060 | 98.76 | | ^3B2g | 2 | 0.7586710 | 20.64449 | 166509.033 | 98.61 | | ^3B2g | 3 | 0.8451205 | 22.99690 | 185482.512 | 96.94 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3712378 | 10.10189 | 81477.278 | 94.26 | | ^1B3g | 2 | 0.7740845 | 21.06391 | 169891.908 | 94.93 | | ^1B3g | 3 | 0.8635751 | 23.49907 | 189532.817 | 91.01 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3205521 | 8.72267 | 70353.060 | 98.76 | | ^3B3g | 2 | 0.7586710 | 20.64449 | 166509.033 | 98.61 | | ^3B3g | 3 | 0.8451205 | 22.99690 | 185482.512 | 96.94 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4018644 | 10.93529 | 88199.051 | 97.57 | | ^1Au | 2 | 0.4177736 | 11.36820 | 91690.698 | 96.52 | | ^1Au | 3 | 0.9797285 | 26.65977 | 215025.548 | 90.50 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3618412 | 9.84620 | 79414.955 | 99.39 | | ^3Au | 2 | 0.3957117 | 10.76786 | 86848.679 | 99.01 | | ^3Au | 3 | 0.8996600 | 24.48099 | 197452.545 | 4.35 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7039004050 2 ^1Ag -108.6083266016 3 ^1Ag -108.5586199876 1 ^3Ag -108.7529129008 2 ^3Ag -108.6434270609 3 ^3Ag -108.6071527579 1 ^1B3u -108.8684840755 2 ^1B3u -108.6638269707 3 ^1B3u -108.6293097346 1 ^3B3u -108.9583410464 2 ^3B3u -108.6903573395 3 ^3B3u -108.6415010369 1 ^1B2u -108.8684840755 2 ^1B2u -108.6638269707 3 ^1B2u -108.6293097346 1 ^3B2u -108.9583410464 2 ^3B2u -108.6903573395 3 ^3B2u -108.6415010369 1 ^1B1g -108.5837392765 2 ^1B1g -108.5768169916 3 ^1B1g -108.5305846415 1 ^3B1g -108.5936938294 2 ^3B1g -108.5784159638 3 ^3B1g -108.5514477592 1 ^1B1u -108.9684235553 2 ^1B1u -108.7744430525 3 ^1B1u -108.6826244791 1 ^3B1u -109.0700816757 2 ^3B1u -109.0243560753 3 ^3B1u -108.7201513975 1 ^1B2g -109.0149592390 2 ^1B2g -108.6121125404 3 ^1B2g -108.5226219741 1 ^3B2g -109.0656449083 2 ^3B2g -108.6275260549 3 ^3B2g -108.5410765215 1 ^1B3g -109.0149592390 2 ^1B3g -108.6121125404 3 ^1B3g -108.5226219741 1 ^3B3g -109.0656449083 2 ^3B3g -108.6275260549 3 ^3B3g -108.5410765215 1 ^1Au -108.9843325899 2 ^1Au -108.9684234764 3 ^1Au -108.4064685439 1 ^3Au -109.0243558759 2 ^3Au -108.9904853349 3 ^3Au -108.4865370372 Total SCF energy: -108.9869810955 Total RSTAR energy: -109.3861970378 Total CC3 energy: -109.4047124068 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6770139 | 18.42249 | 148587.376 | 91.00 | | ^1Ag | 2 | 0.7353468 | 20.00980 | 161389.968 | 16.81 | | ^1Ag | 3 | 0.7706322 | 20.96997 | 169134.216 | 12.15 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6292673 | 17.12323 | 138108.197 | 98.14 | | ^3Ag | 2 | 0.7388016 | 20.10381 | 162148.213 | 98.23 | | ^3Ag | 3 | 0.7717491 | 21.00036 | 169379.342 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5100609 | 13.87946 | 111945.430 | 81.57 | | ^1B3u | 2 | 0.7128502 | 19.39764 | 156452.524 | 94.78 | | ^1B3u | 3 | 0.7483978 | 20.36494 | 164254.340 | 83.45 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4263910 | 11.60269 | 93582.011 | 97.51 | | ^3B3u | 2 | 0.6882050 | 18.72701 | 151043.535 | 98.54 | | ^3B3u | 3 | 0.7018188 | 19.09746 | 154031.422 | 30.90 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5100609 | 13.87946 | 111945.430 | 81.57 | | ^1B2u | 2 | 0.7128502 | 19.39764 | 156452.524 | 94.78 | | ^1B2u | 3 | 0.7483978 | 20.36494 | 164254.340 | 83.45 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4263910 | 11.60269 | 93582.011 | 97.51 | | ^3B2u | 2 | 0.6882050 | 18.72701 | 151043.535 | 98.54 | | ^3B2u | 3 | 0.7018188 | 19.09746 | 154031.422 | 30.90 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7442917 | 20.25321 | 163353.155 | 0.70 | | ^1B1g | 2 | 0.7916197 | 21.54107 | 173740.436 | 86.61 | | ^1B1g | 3 | 0.7986485 | 21.73233 | 175283.078 | 89.76 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7172861 | 19.51835 | 157426.102 | 0.03 | | ^3B1g | 2 | 0.7412411 | 20.17020 | 162683.621 | 10.48 | | ^3B1g | 3 | 0.7854752 | 21.37387 | 172391.887 | 69.89 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4129088 | 11.23582 | 90623.013 | 96.04 | | ^1B1u | 2 | 0.5904421 | 16.06675 | 129587.065 | 95.76 | | ^1B1u | 3 | 0.6981798 | 18.99844 | 153232.755 | 92.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3166538 | 8.61659 | 69497.467 | 99.37 | | ^3B1u | 2 | 0.3606340 | 9.81335 | 79150.023 | 99.33 | | ^3B1u | 3 | 0.6609134 | 17.98437 | 145053.730 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3691453 | 10.04495 | 81018.024 | 92.81 | | ^1B2g | 2 | 0.7637534 | 20.78279 | 167624.492 | 93.28 | | ^1B2g | 3 | 0.8519766 | 23.18346 | 186987.256 | 73.21 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3188837 | 8.67727 | 69986.882 | 98.49 | | ^3B2g | 2 | 0.7493665 | 20.39130 | 164466.925 | 98.01 | | ^3B2g | 3 | 0.8158751 | 22.20109 | 179063.894 | 47.07 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3691453 | 10.04495 | 81018.024 | 92.81 | | ^1B3g | 2 | 0.7637534 | 20.78279 | 167624.492 | 93.28 | | ^1B3g | 3 | 0.8519766 | 23.18346 | 186987.256 | 73.21 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3188837 | 8.67727 | 69986.882 | 98.49 | | ^3B3g | 2 | 0.7493665 | 20.39130 | 164466.925 | 98.01 | | ^3B3g | 3 | 0.8158751 | 22.20109 | 179063.894 | 47.07 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3984203 | 10.84157 | 87443.147 | 97.43 | | ^1Au | 2 | 0.4129094 | 11.23584 | 90623.147 | 96.04 | | ^1Au | 3 | 0.9661458 | 26.29016 | 212044.481 | 85.35 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3606245 | 9.81309 | 79147.935 | 99.33 | | ^3Au | 2 | 0.3908845 | 10.63651 | 85789.235 | 98.84 | | ^3Au | 3 | 0.7967074 | 21.67951 | 174857.066 | 2.54 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7276985003 2 ^1Ag -108.6693655986 3 ^1Ag -108.6340802078 1 ^3Ag -108.7754451534 2 ^3Ag -108.6659107802 3 ^3Ag -108.6329633310 1 ^1B3u -108.8946514932 2 ^1B3u -108.6918622503 3 ^1B3u -108.6563145581 1 ^3B3u -108.9783213853 2 ^3B3u -108.7165074191 3 ^3B3u -108.7028936043 1 ^1B2u -108.8946514932 2 ^1B2u -108.6918622503 3 ^1B2u -108.6563145581 1 ^3B2u -108.9783213853 2 ^3B2u -108.7165074191 3 ^3B2u -108.7028936043 1 ^1B1g -108.6604206623 2 ^1B1g -108.6130927257 3 ^1B1g -108.6060639304 1 ^3B1g -108.6874263017 2 ^3B1g -108.6634712828 3 ^3B1g -108.6192371662 1 ^1B1u -108.9918035750 2 ^1B1u -108.8142702878 3 ^1B1u -108.7065325955 1 ^3B1u -109.0880586438 2 ^3B1u -109.0440783612 3 ^3B1u -108.7437989792 1 ^1B2g -109.0355671232 2 ^1B2g -108.6409590175 3 ^1B2g -108.5527357722 1 ^3B2g -109.0858287044 2 ^3B2g -108.6553459525 3 ^3B2g -108.5888372683 1 ^1B3g -109.0355671232 2 ^1B3g -108.6409590175 3 ^1B3g -108.5527357722 1 ^3B3g -109.0858287044 2 ^3B3g -108.6553459525 3 ^3B3g -108.5888372683 1 ^1Au -109.0062921108 2 ^1Au -108.9918029631 3 ^1Au -108.4385666550 1 ^3Au -109.0440878751 2 ^3Au -109.0138278893 3 ^3Au -108.6080049846 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 10640.239 3137.915 Date and time (Linux) : Wed Oct 9 09:25:13 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 57 minutes 21 seconds Total wall time used in DALTON: 52 minutes 18 seconds Date and time (Linux) : Wed Oct 9 09:25:13 2019 Host name : nazare090.cluster