************************************************************************ *************** 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 08:32:49 2019 Host name : nazare089.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 1.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.90000000 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 0.9000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 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: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.352441 0.000000 1.000000 0.000000 IC 6.352441 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79556.66 MHz ( 2.653724 cm-1) @ Nuclear repulsion energy : 27.222222222222 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 0.38 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.10 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 -15.739570 -1.408941 -0.438186 Huckel EHT eigenvalues for symmetry : 2 -0.678470 Huckel EHT eigenvalues for symmetry : 3 -0.678470 Huckel EHT eigenvalues for symmetry : 5 -15.712937 -0.799365 -0.178601 Huckel EHT eigenvalues for symmetry : 6 -0.338930 Huckel EHT eigenvalues for symmetry : 7 -0.338930 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:32:49 2019 Host name : nazare089.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 -108.436312215 3.64D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.000365 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.902772618 8.07D-01 -4.66D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.980737 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.925536188 1.40D-01 -2.28D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990228 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.926995761 3.00D-02 -1.46D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989633 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.927077821 3.66D-03 -8.21D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989843 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.927079197 3.29D-04 -1.38D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989833 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.927079205 4.57D-05 -8.48D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989837 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.927079205 6.48D-06 -2.61D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989837 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.927079205 5.16D-07 -4.43D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.927079205452 5.16D-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 -15.62928065 -1.57662675 -0.64528917 0.41517525 0.52247787 1.04421376 1.55334700 2.01700534 3.14281390 3.89601496 4.47114744 4.81382712 5.78382935 7.98723836 9.26882046 11.77500984 2 B3u -0.68433520 0.50225561 1.43871542 2.54055091 3.88931824 4.17043081 5.40744915 5.68969708 3 B2u -0.68433520 0.50225561 1.43871542 2.54055091 3.88931824 4.17043081 5.40744915 5.68969708 4 B1g 1.04421376 3.89601496 4.81382712 5 B1u -15.61959342 -0.72825195 0.42849253 0.76210076 1.33354696 1.56932547 1.94756331 2.66808126 4.63320264 4.90676743 5.38076348 5.69074262 6.38158277 11.76769183 12.07251276 34.37479219 6 B2g 0.23580538 0.74535364 1.94608825 3.39571281 4.57970081 4.65305313 6.48341556 7.57928310 7 B3g 0.23580538 0.74535364 1.94608825 3.39571281 4.57970081 4.65305313 6.48341556 7.57928310 8 Au 1.56932547 4.90676743 5.69074262 E(LUMO) : 0.23580538 au (symmetry 6) - E(HOMO) : -0.64528917 au (symmetry 1) ------------------------------------------ gap : 0.88109455 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.167 0.034 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.927079205452 @ Nuclear repulsion: 27.222222222222 @ Electronic energy: -136.149301427674 @ Final gradient norm: 0.000000515601 Date and time (Linux) : Wed Oct 9 08:32:49 2019 Host name : nazare089.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 0.7033 -0.0398 0.0160 0.0450 -0.0543 -0.0000 -0.1856 2 N :s -0.0084 0.6034 0.2623 -0.1332 -0.1779 -0.0000 -1.1006 3 N :s 0.0052 -0.0097 -0.0170 -0.5461 -0.1045 -0.0000 0.8841 4 N :s -0.0001 -0.1455 0.2112 2.1192 -0.0716 0.0000 -1.2952 5 N :pz -0.0064 -0.4481 0.7335 -0.1467 0.1370 0.0000 0.2911 6 N :pz 0.0037 0.1238 -0.1004 -0.1126 0.7139 -0.0000 -0.8760 7 N :pz 0.0024 0.1324 -0.1081 -0.1407 -1.5442 -0.0000 1.0443 8 N :dxx 0.0004 -0.0053 0.0041 -0.0588 0.0064 -0.0020 0.1037 9 N :dyy 0.0004 -0.0053 0.0041 -0.0588 0.0064 0.0020 0.1037 10 N :dzz 0.0011 0.0158 -0.0137 -0.0684 -0.0332 -0.0000 0.1084 11 N :dxx 0.0015 -0.0094 -0.0036 -0.4034 -0.0702 0.2926 0.8235 12 N :dyy 0.0015 -0.0094 -0.0036 -0.4034 -0.0702 -0.2926 0.8235 13 N :dzz 0.0011 0.0001 -0.0116 -0.4556 0.0679 0.0000 0.0551 14 N :fxxz -0.0000 -0.0022 0.0006 0.0033 -0.0452 -0.0009 0.0284 15 N :fyyz -0.0000 -0.0022 0.0006 0.0033 -0.0452 0.0009 0.0284 16 N :fzzz -0.0000 -0.0060 0.0035 0.0089 -0.0691 0.0000 0.0895 Orbital 8 9 10 11 12 13 1 N :s 0.5437 -0.2627 -0.0000 0.3383 0.0000 -0.7629 2 N :s 2.4741 -1.1133 -0.0000 1.2148 0.0000 -2.3676 3 N :s -0.2989 -0.2672 0.0000 -0.9971 0.0000 1.2051 4 N :s 0.1126 0.8674 0.0000 0.1216 -0.0000 0.0840 5 N :pz 1.1168 2.0048 0.0000 0.1721 -0.0000 -0.2668 6 N :pz -1.8922 -3.6424 -0.0000 1.2467 0.0000 4.2990 7 N :pz 0.4715 -0.6625 0.0000 -0.7981 0.0000 -0.2550 8 N :dxx -0.0661 -0.0020 -0.1397 0.0834 0.3853 0.1017 9 N :dyy -0.0661 -0.0020 0.1397 0.0834 -0.3853 0.1017 10 N :dzz -0.0470 -0.0357 0.0000 -0.5255 0.0000 0.3288 11 N :dxx -0.2854 -0.2573 0.1181 -0.4633 -0.1503 0.4580 12 N :dyy -0.2854 -0.2573 -0.1181 -0.4633 0.1503 0.4580 13 N :dzz -0.9747 0.5463 0.0000 0.3012 0.0000 0.0824 14 N :fxxz 0.1105 0.1575 0.2716 -0.1263 0.1352 -0.6315 15 N :fyyz 0.1105 0.1575 -0.2716 -0.1263 -0.1352 -0.6315 16 N :fzzz 0.1869 0.3578 0.0000 -0.3235 -0.0000 -0.6534 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6597 -0.0663 -0.0249 -2.9501 0.0000 -0.8126 -0.4603 2 N :px -0.0331 -0.9848 0.6664 4.6044 -0.0000 0.7628 4.1547 3 N :px -0.0721 0.8010 -0.1705 0.3831 -0.0000 0.2211 -0.3099 4 N :dxz -0.0264 0.0227 -0.0026 0.0455 0.0000 -0.6312 -0.2696 5 N :dxz -0.0368 0.0405 0.7106 0.0018 -0.0000 0.3992 0.1661 6 N :fxxx -0.0005 0.0718 -0.0314 -0.3249 -0.1334 -0.0537 -0.6023 7 N :fxyy -0.0005 0.0718 -0.0314 -0.3249 0.4003 -0.0537 -0.6023 8 N :fxzz 0.0066 0.0693 -0.0314 -0.3884 -0.0000 0.1151 -0.6930 Orbital 8 1 N :px 1.0915 2 N :px -2.2022 3 N :px -0.2039 4 N :dxz -0.4920 5 N :dxz 0.4006 6 N :fxxx 0.3997 7 N :fxyy 0.3997 8 N :fxzz -0.2164 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6597 -0.0663 -0.0249 -2.9501 0.0000 -0.8126 -0.4603 2 N :py -0.0331 -0.9848 0.6664 4.6044 -0.0000 0.7628 4.1547 3 N :py -0.0721 0.8010 -0.1705 0.3831 -0.0000 0.2211 -0.3099 4 N :dyz -0.0264 0.0227 -0.0026 0.0455 0.0000 -0.6312 -0.2696 5 N :dyz -0.0368 0.0405 0.7106 0.0018 -0.0000 0.3992 0.1661 6 N :fxxy -0.0005 0.0718 -0.0314 -0.3249 0.4003 -0.0537 -0.6023 7 N :fyyy -0.0005 0.0718 -0.0314 -0.3249 -0.1334 -0.0537 -0.6023 8 N :fyzz 0.0066 0.0693 -0.0314 -0.3884 -0.0000 0.1151 -0.6930 Orbital 8 1 N :py 1.0915 2 N :py -2.2022 3 N :py -0.2039 4 N :dyz -0.4920 5 N :dyz 0.4006 6 N :fxxy 0.3997 7 N :fyyy 0.3997 8 N :fyzz -0.2164 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0041 -0.2793 0.7706 2 N :dxy 0.5852 0.2362 -0.3006 3 N :fxyz -0.0018 0.5431 0.2704 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7053 0.0002 -0.0388 -0.0515 0.0664 0.0000 -0.1592 2 N :s -0.0056 0.6120 -0.4134 -0.0503 -0.2118 0.0000 -1.0601 3 N :s 0.0045 0.0023 -0.1509 0.8889 -0.0562 -0.0000 1.7098 4 N :s -0.0037 0.0359 -7.4316 -20.6689 9.7842 0.0000 -10.7133 5 N :pz -0.0054 0.3595 -0.0443 0.1700 0.4309 0.0000 -0.7399 6 N :pz 0.0027 -0.0206 0.0652 1.1348 -0.3733 -0.0000 -0.1410 7 N :pz 0.0023 -0.0174 3.7999 6.3873 -3.7685 -0.0000 2.6924 8 N :dxx 0.0003 0.0021 -0.0225 0.0928 -0.0202 0.0124 0.1887 9 N :dyy 0.0003 0.0021 -0.0225 0.0928 -0.0202 -0.0124 0.1887 10 N :dzz 0.0014 -0.0014 -0.0063 0.0523 0.0318 0.0000 0.1424 11 N :dxx 0.0014 0.0062 -0.0361 0.8355 -0.3512 -0.4999 1.3813 12 N :dyy 0.0014 0.0062 -0.0361 0.8355 -0.3512 0.4999 1.3813 13 N :dzz 0.0019 -0.0018 -0.2351 0.4487 0.4470 -0.0000 1.4321 14 N :fxxz 0.0000 0.0012 0.0166 -0.0363 -0.0149 0.0135 -0.0385 15 N :fyyz 0.0000 0.0012 0.0166 -0.0363 -0.0149 -0.0135 -0.0385 16 N :fzzz -0.0004 0.0013 0.0228 0.0020 -0.0425 0.0000 -0.0276 Orbital 8 9 10 11 12 1 N :s 0.3354 -0.1901 -0.0000 -0.0598 -0.0000 2 N :s 1.8506 -0.2280 -0.0000 -0.2402 -0.0000 3 N :s -0.1591 2.6153 0.0000 0.4446 -0.0000 4 N :s 8.5452 -2.0878 -0.0000 2.7220 -0.0000 5 N :pz -1.6594 1.1926 0.0000 -0.9912 -0.0000 6 N :pz 0.5004 -3.5040 0.0000 -0.1391 0.0000 7 N :pz -2.5595 -0.5462 0.0000 -0.5254 0.0000 8 N :dxx 0.0161 0.3233 -0.3759 0.1112 -0.2063 9 N :dyy 0.0161 0.3233 0.3759 0.1112 0.2063 10 N :dzz -0.1298 0.3462 -0.0000 0.0274 -0.0000 11 N :dxx -0.6720 0.8356 0.3527 -0.2347 -0.1311 12 N :dyy -0.6720 0.8356 -0.3527 -0.2347 0.1311 13 N :dzz 0.2606 1.8297 0.0000 0.2195 -0.0000 14 N :fxxz -0.1204 -0.0550 -0.2152 0.4375 0.5102 15 N :fyyz -0.1204 -0.0550 0.2152 0.4375 -0.5102 16 N :fzzz -0.0612 -0.2209 0.0000 -0.1639 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6196 -0.3818 0.6881 -3.3648 -0.0000 -0.2642 -2.6421 2 N :px -0.1264 -0.7377 0.8081 5.9701 0.0000 1.0107 9.5490 3 N :px 0.7801 1.9171 1.0955 0.6557 0.0000 0.9380 0.2530 4 N :dxz 0.0147 -0.0080 -0.0182 -0.0139 -0.0000 0.2583 0.0296 5 N :dxz -0.0374 -0.3852 -2.1604 -1.1525 0.0000 -1.8592 -1.6491 6 N :fxxx 0.0125 0.0503 0.0120 -0.2903 -0.1585 0.0317 -0.9869 7 N :fxyy 0.0125 0.0503 0.0120 -0.2903 0.4754 0.0317 -0.9869 8 N :fxzz 0.0181 0.1010 0.1777 -0.3354 -0.0000 0.7650 -0.5631 Orbital 8 1 N :px 0.3032 2 N :px 0.6904 3 N :px 0.3271 4 N :dxz -1.2265 5 N :dxz -1.2347 8 N :fxzz 0.9665 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6196 -0.3818 0.6881 -3.3648 -0.0000 -0.2642 -2.6421 2 N :py -0.1264 -0.7377 0.8081 5.9701 -0.0000 1.0107 9.5490 3 N :py 0.7801 1.9171 1.0955 0.6557 -0.0000 0.9380 0.2530 4 N :dyz 0.0147 -0.0080 -0.0182 -0.0139 -0.0000 0.2583 0.0296 5 N :dyz -0.0374 -0.3852 -2.1604 -1.1525 0.0000 -1.8592 -1.6491 6 N :fxxy 0.0125 0.0503 0.0120 -0.2903 0.4754 0.0317 -0.9869 7 N :fyyy 0.0125 0.0503 0.0120 -0.2903 -0.1585 0.0317 -0.9869 8 N :fyzz 0.0181 0.1010 0.1777 -0.3354 -0.0000 0.7650 -0.5631 Orbital 8 1 N :py 0.3032 2 N :py 0.6904 3 N :py 0.3271 4 N :dyz -1.2265 5 N :dyz -1.2347 8 N :fyzz 0.9665 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0248 -0.7518 0.4125 2 N :dxy 0.9999 0.7054 0.2622 3 N :fxyz -0.0270 -0.4304 -1.0204 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:32:49 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.3037685230729323 Iter. 1: Coupled cluster CC2 energy : -109.3036609341524183 Iter. 2: Coupled cluster CC2 energy : -109.3069961187510586 Iter. 3: Coupled cluster CC2 energy : -109.3074200488091634 Iter. 4: Coupled cluster CC2 energy : -109.3073641267371983 Iter. 5: Coupled cluster CC2 energy : -109.3073630644946519 Iter. 6: Coupled cluster CC2 energy : -109.3073646446932941 Iter. 7: Coupled cluster CC2 energy : -109.3073645897071913 Iter. 8: Coupled cluster CC2 energy : -109.3073645363729440 Iter. 9: Coupled cluster CC2 energy : -109.3073645381491019 CC2 energy converged to within 0.10D-07 is -109.307364538149 Final 2-norm of the CC vector function: 3.08168231D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9270792055 Total MP2 energy: -109.3037685231 Total CC2 energy: -109.3073645381 +--------------------------------------------+ ! 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. 68 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6984427054 19.0055928050 2 0.7870532873 21.4168093945 3 0.8163778635 22.2147717034 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.608921832759208 @@ 1 2 -108.520311250848238 @@ 1 3 -108.490986674678311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2945 % Double Excitation Contribution : 4.7055 % ||T1||/||T2|| : 4.5002 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 | | 0.962426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.044251 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.087755 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.044576 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.087755 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.044576 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.045888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8993 % Double Excitation Contribution : 3.1007 % ||T1||/||T2|| : 5.5902 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 | | 0.662632 | | 2 2 | 1 1 | 40 | | 0.299089 | | 3 3 | 1 1 | 47 | | 0.299089 | | 5 5 | 1 2 | 68 | | -0.579551 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.036484 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.051084 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.039115 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.039115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.035218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2725 % Double Excitation Contribution : 6.7275 % ||T1||/||T2|| : 3.7235 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 | | 0.635346 | | 5 5 | 1 2 | 68 | | 0.722958 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.099699 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.099699 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.082605 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.082605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.193155 Printed all double excitations greater than 0.051875 -------------------------- 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. 68 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6436813438 17.5154603541 2 0.7369935977 20.0546159476 3 0.8077273375 21.9793789179 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.663683194380965 @@ 1 2 -108.570370940437968 @@ 1 3 -108.499637200636386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7974 % Double Excitation Contribution (+/-): 0.4039 % / 0.7987 % ||T1||/||T2|| : 9.0637 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 | | 0.950984 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.026889 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.026889 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.037530 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.037530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0200 % Double Excitation Contribution (+/-): 0.2782 % / 0.7018 % ||T1||/||T2|| : 10.0521 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 | | 0.707557 | | 5 5 | 1 2 | 68 | | -0.659326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 3 2 | 30 15 | (-) 450 | -0.003983 | | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.016673 | | 1 1 1 1 | 5 2 3 3 | 31 28 | (-) 493 | 0.006363 | | 2 1 2 1 | 1 2 1 2 | 40 15 | (+) 795 | 0.004416 | | 2 1 2 1 | 1 2 1 2 | 40 15 | (-) 795 | 0.003980 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.005907 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.012639 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (-) 808 | -0.012816 | | 2 1 2 1 | 3 2 1 3 | 42 28 | (+) 889 | -0.004400 | | 2 1 2 1 | 3 2 1 3 | 42 28 | (-) 889 | -0.005198 | | 3 1 3 1 | 1 2 1 2 | 47 15 | (+) 1096 | 0.004416 | | 3 1 3 1 | 1 2 1 2 | 47 15 | (-) 1096 | 0.003980 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.005907 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.012639 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (-) 1109 | -0.012816 | | 3 1 3 1 | 3 2 1 3 | 49 28 | (+) 1204 | -0.004400 | | 3 1 3 1 | 3 2 1 3 | 49 28 | (-) 1204 | -0.005198 | | 5 1 5 1 | 1 2 2 2 | 68 15 | (+) 2293 | 0.005375 | | 5 1 5 1 | 3 2 2 2 | 70 15 | (+) 2430 | 0.005534 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.015982 | | 5 1 5 1 | 3 1 2 3 | 70 27 | (+) 2442 | -0.004177 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.010801 | | 5 1 5 1 | 2 2 2 3 | 69 28 | (-) 2374 | 0.009930 | | 5 1 5 1 | 5 2 2 3 | 72 28 | (-) 2584 | -0.007785 | | 5 1 5 1 | 1 5 2 3 | 68 31 | (-) 2309 | 0.005889 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.011155 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (-) 2318 | -0.010719 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.011155 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (-) 2325 | -0.010719 | | 5 5 5 5 | 2 1 2 2 | 69 68 | (-) 2414 | -0.008205 | | 5 5 5 5 | 5 1 2 2 | 72 68 | (-) 2624 | 0.007112 | | 6 2 5 1 | 1 1 2 3 | 46 15 | (+) 4371 | -0.005030 | | 6 2 5 1 | 1 1 2 3 | 46 15 | (-) 4371 | -0.004620 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.012302 | | 6 1 5 2 | 2 1 2 1 | 47 22 | (+) 4424 | 0.007399 | | 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | -0.009870 | | 6 1 5 2 | 1 2 2 1 | 46 23 | (-) 4379 | 0.009548 | | 6 1 5 2 | 2 2 2 1 | 47 23 | (+) 4425 | 0.008993 | | 6 1 5 2 | 2 2 2 1 | 47 23 | (-) 4425 | -0.004381 | | 7 3 5 1 | 1 1 2 3 | 46 15 | (+) 5802 | -0.005030 | | 7 3 5 1 | 1 1 2 3 | 46 15 | (-) 5802 | -0.004620 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.012302 | | 7 1 5 3 | 2 1 2 1 | 47 25 | (+) 5858 | 0.007399 | | 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | -0.009870 | | 7 1 5 3 | 1 2 2 1 | 46 26 | (-) 5813 | 0.009548 | | 7 1 5 3 | 2 2 2 1 | 47 26 | (+) 5859 | 0.008993 | | 7 1 5 3 | 2 2 2 1 | 47 26 | (-) 5859 | -0.004381 | | 5 5 1 1 | 3 1 3 2 | 31 15 | (+) 7098 | -0.006471 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 7082 | -0.008158 | | 5 5 1 1 | 3 1 3 3 | 31 29 | (-) 7112 | -0.007372 | | 5 5 1 1 | 5 1 3 3 | 33 29 | (-) 7175 | 0.005811 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (+) 7536 | -0.004648 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | -0.008585 | | 6 5 2 1 | 2 1 1 2 | 44 15 | (-) 7579 | 0.005420 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.011642 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.019620 | | 6 5 2 1 | 2 1 1 3 | 44 29 | (+) 7593 | 0.008876 | | 6 5 2 1 | 2 1 1 3 | 44 29 | (-) 7593 | 0.012108 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (+) 7908 | -0.004648 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | -0.008585 | | 7 5 3 1 | 2 1 1 2 | 52 15 | (-) 7959 | 0.005420 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.011642 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.019620 | | 7 5 3 1 | 2 1 1 3 | 52 29 | (+) 7973 | 0.008876 | | 7 5 3 1 | 2 1 1 3 | 52 29 | (-) 7973 | 0.012108 | | 1 5 5 1 | 1 1 2 2 | 72 15 | (-) 9189 | 0.005258 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.014036 | | 1 5 5 1 | 4 1 2 3 | 75 29 | (-) 9422 | 0.004701 | | 1 5 5 1 | 5 1 2 3 | 76 29 | (-) 9497 | -0.005300 | | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | -0.005262 | | 1 5 5 1 | 2 2 2 3 | 73 30 | (-) 9276 | -0.007705 | | 1 5 5 1 | 1 3 2 3 | 72 31 | (-) 9205 | -0.006360 | | 1 5 5 1 | 2 3 2 3 | 73 31 | (-) 9277 | -0.007298 | | 1 5 5 1 | 2 5 2 3 | 73 33 | (-) 9279 | 0.005417 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.016383 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.017984 | | 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.007441 | | 1 6 5 2 | 2 2 2 1 | 73 44 | (-) 9290 | 0.011488 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.016383 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.017984 | | 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.007441 | | 1 7 5 3 | 2 2 2 1 | 73 52 | (-) 9298 | 0.011488 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | 0.012181 | | 1 1 5 5 | 4 2 2 2 | 75 73 | (-) 9466 | -0.004474 | | 1 1 5 5 | 5 2 2 2 | 76 73 | (-) 9541 | 0.004702 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.009107 | | 2 5 5 2 | 2 1 2 1 | 50 25 | (-) 11438 | -0.004233 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.009107 | | 3 5 5 3 | 2 1 2 1 | 50 28 | (-) 12981 | -0.004233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.003960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2032 % Double Excitation Contribution (+/-): 0.6162 % / 1.1806 % ||T1||/||T2|| : 7.3928 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 | | 0.555584 | | 2 2 | 1 1 | 40 | | 0.463253 | | 3 3 | 1 1 | 47 | | 0.463253 | | 5 5 | 1 2 | 68 | | 0.462244 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | -0.027333 | | 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | -0.027333 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.028845 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.039148 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.028845 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.039148 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.031089 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.031089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026809 ******************************************************************************* -------------------------- 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 0.5611291444 15.2691007385 2 0.7518365321 20.4585127370 3 0.7772610723 21.1503496707 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.746235393793910 @@ 2 2 -108.555528006086988 @@ 2 3 -108.530103465815060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7700 % Double Excitation Contribution : 5.2300 % ||T1||/||T2|| : 4.2568 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 | | 0.956580 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.119258 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048991 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.093998 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.046045 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.046926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194700 Printed all double excitations greater than 0.045738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7317 % Double Excitation Contribution : 4.2683 % ||T1||/||T2|| : 4.7359 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 | | 0.961912 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.058687 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.078708 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.080116 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | -0.044030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9798 % Double Excitation Contribution : 3.0202 % ||T1||/||T2|| : 5.6666 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 | | 0.971408 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070665 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.051776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034757 ******************************************************************************* -------------------------- 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 0.4620680560 12.5735114020 2 0.7273666204 19.7926525701 3 0.7683663617 20.9083122828 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.845296482185077 @@ 2 2 -108.579997917716781 @@ 2 3 -108.538998176426773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8622 % Double Excitation Contribution (+/-): 0.2942 % / 0.8436 % ||T1||/||T2|| : 9.3213 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 | | 0.967769 | | 6 5 | 2 2 | 47 | | -0.212776 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.030269 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030281 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.042150 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.023432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8289 % Double Excitation Contribution (+/-): 0.3794 % / 0.7918 % ||T1||/||T2|| : 9.1862 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 | | 0.523557 | | 2 1 | 1 3 | 15 | | 0.835479 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.031069 | | 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | -0.023462 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034619 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.033607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8990 % Double Excitation Contribution (+/-): 0.2888 % / 0.8122 % ||T1||/||T2|| : 9.4778 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 | | 0.834282 | | 2 1 | 1 3 | 15 | | -0.526726 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.022019 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.021762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020985 ******************************************************************************* -------------------------- 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 0.5611291444 15.2691007385 2 0.7518365321 20.4585127370 3 0.7772610723 21.1503496707 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.746235393793910 @@ 3 2 -108.555528006086988 @@ 3 3 -108.530103465815060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7700 % Double Excitation Contribution : 5.2300 % ||T1||/||T2|| : 4.2568 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 | | 0.956580 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.093998 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.046045 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.119258 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048991 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.046926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194700 Printed all double excitations greater than 0.045738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7317 % Double Excitation Contribution : 4.2683 % ||T1||/||T2|| : 4.7359 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 | | 0.961912 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.058687 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.080116 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.078708 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | -0.044030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9798 % Double Excitation Contribution : 3.0202 % ||T1||/||T2|| : 5.6666 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 | | 0.971408 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.051776 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034757 ******************************************************************************* -------------------------- 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 0.4620680560 12.5735114020 2 0.7273666204 19.7926525701 3 0.7683663617 20.9083122828 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.845296482185077 @@ 3 2 -108.579997917716767 @@ 3 3 -108.538998176426773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8622 % Double Excitation Contribution (+/-): 0.2942 % / 0.8436 % ||T1||/||T2|| : 9.3213 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 | | 0.967769 | | 7 5 | 2 2 | 47 | | -0.212776 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.042150 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.030269 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.023432 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8289 % Double Excitation Contribution (+/-): 0.3794 % / 0.7918 % ||T1||/||T2|| : 9.1862 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 | | 0.523557 | | 3 1 | 1 3 | 15 | | 0.835479 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.031069 | | 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | -0.023462 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.033607 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8990 % Double Excitation Contribution (+/-): 0.2888 % / 0.8122 % ||T1||/||T2|| : 9.4778 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 | | 0.834282 | | 3 1 | 1 3 | 15 | | -0.526726 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.022019 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.021762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020985 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8460827093 23.0230816752 2 0.8502184532 23.1356209933 3 1.2137682825 33.0283150762 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.461281828883457 @@ 4 2 -108.457146084916062 @@ 4 3 -108.093596255677511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2422 % Double Excitation Contribution : 2.7578 % ||T1||/||T2|| : 5.9381 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 | | 0.696328 | | 3 2 | 1 1 | 10 | | 0.696328 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.039855 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.037559 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.037559 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.039855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197223 Printed all double excitations greater than 0.033213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4059 % Double Excitation Contribution : 2.5941 % ||T1||/||T2|| : 6.1277 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 | | -0.696923 | | 3 2 | 1 1 | 10 | | 0.696923 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.034902 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.034902 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.034902 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.034902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6552 % Double Excitation Contribution : 4.3448 % ||T1||/||T2|| : 4.6921 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 | | 0.977077 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.070805 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.076613 | | 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | -0.041785 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.076613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.041688 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8321400229 22.6436818807 2 0.8512181057 23.1628229201 3 1.2021042154 32.7109196649 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.475224515207785 @@ 4 2 -108.456146432470973 @@ 4 3 -108.105260322777099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2493 % Double Excitation Contribution (+/-): 0.1781 % / 0.5726 % ||T1||/||T2|| : 11.4982 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 | | 0.703083 | | 3 2 | 1 1 | 10 | | 0.703083 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 16 8 | (-) 387 | -0.003698 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.003484 | | 3 2 1 1 | 1 2 2 3 | 8 16 | (-) 803 | 0.003698 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.003484 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.006731 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004804 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005186 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007815 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.003706 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004261 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005073 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009194 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.004745 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009200 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.003495 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005186 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007815 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004261 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.003706 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004804 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.006731 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005020 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.007958 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.010028 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.007958 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005020 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.008112 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.011340 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005073 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009194 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.009200 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.004745 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.003495 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.008112 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.011340 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.005395 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.010060 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.009545 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.011118 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004673 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.005427 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.016008 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.003981 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.008003 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.011211 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004722 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.005631 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004551 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.004476 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004038 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005099 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | -0.003592 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.004227 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005873 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004045 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.014855 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003797 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004411 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.004527 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007552 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.004828 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.004476 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004038 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005099 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | 0.003592 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.004227 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005873 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.005395 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.010060 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.009545 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.011118 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004673 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.005427 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.014855 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004828 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.016008 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.008003 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.011211 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.004722 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.005631 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004551 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.003797 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004411 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.004527 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.003981 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004045 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007552 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.003645 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004144 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008799 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.003645 | | 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.003564 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.003957 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004144 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008799 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.003957 | | 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.003564 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004199 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004199 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008592 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.003832 | | 8 5 1 1 | 3 1 1 3 | 3 29 | (+) 9054 | -0.003677 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.003800 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.010803 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005189 | | 7 5 2 1 | 4 2 1 3 | 13 30 | (-) 9095 | -0.003742 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.004032 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.013480 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006171 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.003832 | | 6 6 3 2 | 7 8 1 1 | 24 50 | (+) 9726 | -0.003677 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.003800 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008592 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.013480 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006171 | | 8 7 1 3 | 3 2 1 1 | 3 52 | (-) 9767 | -0.003742 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010803 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005189 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.004032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.003466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1610 % Double Excitation Contribution (+/-): 0.1840 % / 0.6551 % ||T1||/||T2|| : 10.8713 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 | | -0.703188 | | 3 2 | 1 1 | 10 | | 0.703188 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018787 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.018787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7855 % Double Excitation Contribution (+/-): 0.3451 % / 0.8694 % ||T1||/||T2|| : 9.0188 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 | | 0.990499 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.027564 | | 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.027564 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.037736 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.037736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022041 ******************************************************************************* -------------------------- 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 0.5204700182 14.1627096344 2 0.6700217244 18.2322185721 3 0.7197406675 19.5851398360 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.786894519971000 @@ 5 2 -108.637342813733284 @@ 5 3 -108.587623870607956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8950 % Double Excitation Contribution : 2.1050 % ||T1||/||T2|| : 6.8195 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 | | -0.685848 | | 7 3 | 1 1 | 51 | | 0.685848 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.029582 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.029582 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.034397 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.034397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0248 % Double Excitation Contribution : 2.9752 % ||T1||/||T2|| : 5.7106 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 | | 0.472270 | | 5 1 | 1 3 | 29 | | 0.281037 | | 6 2 | 1 1 | 43 | | 0.569040 | | 7 3 | 1 1 | 51 | | 0.569040 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.038134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.034497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9063 % Double Excitation Contribution : 5.0937 % ||T1||/||T2|| : 4.3165 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 | | -0.253071 | | 5 1 | 1 3 | 29 | | 0.908098 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.057610 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.055400 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.084878 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.084878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045138 ******************************************************************************* -------------------------- 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 0.4263856625 11.6025440846 2 0.4671295315 12.7112411579 3 0.6761002195 18.3976228370 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.880978875624351 @@ 5 2 -108.840235006631914 @@ 5 3 -108.631264318658893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5323 % Double Excitation Contribution (+/-): 0.1446 % / 0.3231 % ||T1||/||T2|| : 14.5887 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 | | 0.676250 | | 7 3 | 1 1 | 51 | | 0.676250 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.002783 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003459 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003459 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.002783 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009564 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003692 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004024 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003289 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003438 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005231 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003001 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003736 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003314 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003851 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004898 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003226 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011727 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.003311 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004039 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005622 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003200 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004182 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.002740 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003582 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003001 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003736 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003314 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003289 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005622 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003851 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.004898 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003226 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003200 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004182 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.002740 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009564 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.007437 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003795 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003438 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004262 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003400 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.002815 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009250 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003692 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004024 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003574 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011727 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.003311 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004039 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003582 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005231 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003449 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004145 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003449 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004145 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.002845 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008432 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.002884 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.002741 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008432 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.002884 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.002741 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006053 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004487 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003507 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003158 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003887 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002849 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003037 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003382 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006053 | | 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.002953 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004658 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003368 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003886 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004545 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004556 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006633 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008152 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007470 | | 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | 0.002784 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003368 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003939 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.008152 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003152 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002845 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008432 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.002884 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.002741 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008432 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.002884 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.002741 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004487 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003507 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003158 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003887 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002849 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003037 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003382 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006053 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.006053 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.008152 | | 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.002953 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004658 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007470 | | 7 1 1 3 | 1 10 2 1 | 9 34 | (+) 11543 | -0.002784 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008152 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003368 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003368 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003886 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004545 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004556 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006633 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003939 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003152 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003736 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003736 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009250 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.007437 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003795 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004262 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003400 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.002815 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.002735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5076 % Double Excitation Contribution (+/-): 0.1230 % / 0.3694 % ||T1||/||T2|| : 14.2163 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 | | -0.682832 | | 7 3 | 1 1 | 51 | | 0.682832 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003682 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003682 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.002986 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011138 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004108 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003772 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004036 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.008921 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004361 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004722 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004844 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003099 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.002868 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003153 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003911 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003345 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004180 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.005584 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003378 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012092 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.003350 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004124 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003473 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005073 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003616 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004214 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.002895 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003754 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003955 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.002840 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003407 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003153 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003911 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003345 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003772 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004036 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003473 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005073 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.002868 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004180 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005584 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003378 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003616 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004214 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.002895 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.002840 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008683 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.002986 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.008921 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003951 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004361 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004722 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003955 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003407 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004942 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011138 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004443 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004108 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012092 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.003350 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004124 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003754 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004844 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003099 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004000 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004000 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002902 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008452 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.002967 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004857 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.002808 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004648 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003646 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.002820 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003236 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003971 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.002895 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003115 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003419 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005814 | | 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | 0.002907 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004774 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005131 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003519 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003306 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003870 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.005362 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003009 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004622 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007091 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.002900 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.007803 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003640 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003849 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.003197 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002902 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004857 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.002808 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008452 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.002967 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004648 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003646 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002820 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003236 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003971 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002895 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003115 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003419 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005814 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003640 | | 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.002907 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004774 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | 0.003210 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005131 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003519 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.007803 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003306 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003870 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005362 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003009 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004622 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007091 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.002900 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003849 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003197 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004279 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004364 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003315 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.003649 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003763 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004429 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004279 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004364 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003315 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008683 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004942 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004443 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003951 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.003649 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003763 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.002807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0119 % Double Excitation Contribution (+/-): 0.3009 % / 0.6871 % ||T1||/||T2|| : 10.0104 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 | | 0.340329 | | 1 5 | 2 2 | 73 | | -0.218461 | | 5 1 | 1 3 | 29 | | 0.893437 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.031773 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.031773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019880 ******************************************************************************* -------------------------- 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 0.4384227214 11.9300891183 2 0.8285376672 22.5456567953 3 0.8339036127 22.6916715996 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.868941816753861 @@ 6 2 -108.478826870923527 @@ 6 3 -108.473460925436839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8999 % Double Excitation Contribution : 4.1001 % ||T1||/||T2|| : 4.8363 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 | | 0.959398 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.042870 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.099906 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.078418 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.043527 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.042920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195857 Printed all double excitations greater than 0.040497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1992 % Double Excitation Contribution : 4.8008 % ||T1||/||T2|| : 4.4531 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 | | 0.968625 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.044011 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.088445 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.089053 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.060274 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.046285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5631 % Double Excitation Contribution : 3.4369 % ||T1||/||T2|| : 5.3005 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 | | 0.976284 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.040913 | | 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | 0.038215 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.060407 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054179 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.060858 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.058143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037078 ******************************************************************************* -------------------------- 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 0.3853920403 10.4870508808 2 0.8081329669 21.9904166561 3 0.8326774088 22.6583048942 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.921972497822935 @@ 6 2 -108.499231571210231 @@ 6 3 -108.474687129334228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9977 % Double Excitation Contribution (+/-): 0.2851 % / 0.7172 % ||T1||/||T2|| : 9.9383 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 | | 0.969808 | | 6 1 | 2 3 | 18 | | -0.211944 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.026774 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.037696 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.020572 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8261 % Double Excitation Contribution (+/-): 0.3435 % / 0.8304 % ||T1||/||T2|| : 9.1753 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 | | 0.736488 | | 5 2 | 1 1 | 25 | | 0.626105 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.027488 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.031811 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.021947 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.031022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6686 % Double Excitation Contribution (+/-): 0.3601 % / 0.9713 % ||T1||/||T2|| : 8.6086 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 | | -0.627189 | | 5 2 | 1 1 | 25 | | 0.763592 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | -0.027130 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | -0.029114 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.027174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023077 ******************************************************************************* -------------------------- 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 0.4384227214 11.9300891183 2 0.8285376672 22.5456567953 3 0.8339036127 22.6916715996 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.868941816753861 @@ 7 2 -108.478826870923513 @@ 7 3 -108.473460925436854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8999 % Double Excitation Contribution : 4.1001 % ||T1||/||T2|| : 4.8363 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 | | 0.959398 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.042870 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.078418 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.099906 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.043527 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.042920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195857 Printed all double excitations greater than 0.040497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1992 % Double Excitation Contribution : 4.8008 % ||T1||/||T2|| : 4.4531 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 | | 0.968625 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.044011 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.089053 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.088445 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.060274 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.046285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5631 % Double Excitation Contribution : 3.4369 % ||T1||/||T2|| : 5.3005 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 | | 0.976284 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | 0.038215 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.040913 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.058143 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054179 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.060407 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.060858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037078 ******************************************************************************* -------------------------- 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 0.3853920403 10.4870508808 2 0.8081329669 21.9904166561 3 0.8326774088 22.6583048942 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.921972497822935 @@ 7 2 -108.499231571210217 @@ 7 3 -108.474687129334214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9977 % Double Excitation Contribution (+/-): 0.2851 % / 0.7172 % ||T1||/||T2|| : 9.9383 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 | | 0.969808 | | 7 1 | 2 3 | 18 | | -0.211944 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026658 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.037696 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.026774 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.020572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8261 % Double Excitation Contribution (+/-): 0.3435 % / 0.8304 % ||T1||/||T2|| : 9.1753 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 | | 0.736488 | | 5 3 | 1 1 | 28 | | 0.626105 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.021947 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.031022 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.027488 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.031811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6686 % Double Excitation Contribution (+/-): 0.3601 % / 0.9713 % ||T1||/||T2|| : 8.6086 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 | | -0.627189 | | 5 3 | 1 1 | 28 | | 0.763592 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | -0.029114 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | -0.027130 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.027174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023077 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5039012815 13.7118513757 2 0.5204699738 14.1627084279 3 1.0581020106 28.7924203427 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.803463256614222 @@ 8 2 -108.786894564308014 @@ 8 3 -108.249262527589750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2164 % Double Excitation Contribution : 1.7836 % ||T1||/||T2|| : 7.4208 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 | | -0.683673 | | 7 2 | 1 1 | 10 | | 0.683688 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007487 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007501 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009390 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007487 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.008839 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006775 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009577 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014111 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.007331 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019004 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.005670 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.007331 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.005589 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009008 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.008999 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007922 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.008840 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006776 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019003 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.005670 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.007331 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.005589 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009574 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014112 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.007331 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009008 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007500 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009389 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009000 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007923 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.005566 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008130 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.005566 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008130 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.005933 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.017785 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.006016 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.005612 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.017785 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.006016 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.005612 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009700 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007648 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006686 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008116 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.005951 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.006342 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007095 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012832 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.012832 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010198 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.010199 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.006765 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.016865 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006765 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007991 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.016866 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.005934 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.017785 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.006016 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.005612 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.017786 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.006016 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.005612 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012833 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009700 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007647 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006687 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008116 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.005952 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.006342 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007096 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.012832 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.010199 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010200 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.016866 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.006765 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.016865 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006765 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007990 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.008839 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.012838 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006996 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.007331 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008936 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006008 | | 8 1 1 1 | 1 5 1 3 | 1 31 | 9197 | 0.005391 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.005544 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011864 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.006776 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.006886 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011822 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010219 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006401 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005895 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.017701 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008104 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008231 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.009008 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013321 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011889 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.007331 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010535 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011866 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.006776 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.006885 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.012840 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006996 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.007331 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.008839 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.017702 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011888 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.007331 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006007 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010217 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006400 | | 8 3 1 3 | 2 6 2 1 | 5 52 | 9852 | -0.005392 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013319 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011819 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005894 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008106 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008230 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.009008 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010534 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008934 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.005545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.005342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8950 % Double Excitation Contribution : 2.1050 % ||T1||/||T2|| : 6.8195 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 | | 0.685846 | | 7 2 | 1 1 | 10 | | 0.685850 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.034398 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.034398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1003 % Double Excitation Contribution : 3.8997 % ||T1||/||T2|| : 4.9642 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 | | 0.678915 | | 7 2 | 2 1 | 11 | | 0.679486 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.043736 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.043769 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.045153 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.040157 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.045123 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.040126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196062 Printed all double excitations greater than 0.039495 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4671300091 12.7112541540 2 0.5031775823 13.6921585177 3 1.0430858285 28.3838092427 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.840234529034063 @@ 8 2 -108.804186955851392 @@ 8 3 -108.264278709669924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5077 % Double Excitation Contribution (+/-): 0.1230 % / 0.3694 % ||T1||/||T2|| : 14.2165 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 | | 0.682835 | | 7 2 | 1 1 | 10 | | 0.682830 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003682 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004257 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004376 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003682 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003912 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004176 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006535 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.004931 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007953 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.002950 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003739 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003912 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008682 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.004930 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004942 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007953 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004443 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004176 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006535 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004257 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003951 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004376 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.002950 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003739 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004000 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004001 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.002902 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008453 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.002967 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.004857 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.002807 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004648 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003647 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.002820 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003236 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003972 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.002896 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003115 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003420 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005814 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003869 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.005362 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003010 | | 6 1 1 3 | 4 2 2 1 | 12 26 | (+) 3823 | -0.002907 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004774 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003640 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.005131 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004622 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007091 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.002900 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003763 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003519 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003306 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003849 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007803 | | 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003197 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.002902 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004857 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.002807 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008453 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.002967 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005814 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004648 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003647 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.002820 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003236 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003972 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.002895 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003115 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003420 | | 7 1 1 2 | 6 8 1 1 | 6 29 | (+) 6897 | -0.002907 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004774 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | 0.003210 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.005131 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003519 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003640 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003763 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007803 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003306 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003869 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.005362 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003009 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004622 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007091 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.002900 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003849 | | 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003197 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004279 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004364 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003346 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.005978 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003400 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003650 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003616 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004214 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.002896 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.004179 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.005583 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003315 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003378 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004280 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004844 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003100 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.002868 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009097 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003771 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004036 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004429 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006356 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.003153 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004388 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003473 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005073 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.004179 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.005583 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.003315 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003378 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008682 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.005978 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004942 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003400 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004443 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003650 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.003153 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004280 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004364 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003346 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009096 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004388 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.002896 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004844 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003100 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006356 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003951 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004279 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.002868 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003771 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004036 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004429 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003473 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005073 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003616 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.002807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3452 % Double Excitation Contribution (+/-): 0.1529 % / 0.5019 % ||T1||/||T2|| : 12.3176 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 | | 0.687526 | | 7 2 | 1 1 | 10 | | -0.687502 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016879 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8644 % Double Excitation Contribution (+/-): 0.2588 % / 0.8768 % ||T1||/||T2|| : 9.3305 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 | | 0.680736 | | 7 2 | 2 1 | 11 | | 0.680733 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.008443 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.014007 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.017740 | | 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.004717 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.007566 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.017739 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.014008 | | 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.004717 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.017609 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.008443 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.005854 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.007566 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.007395 | | 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | 0.006455 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009395 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.009881 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005427 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005306 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005427 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.009625 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.007034 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005122 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007855 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.008240 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004429 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.004597 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.007829 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.004312 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.005115 | | 8 7 3 5 | 1 2 1 2 | 39 47 | (+) 5005 | -0.005127 | | 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | -0.006454 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.007394 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009394 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.009882 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005307 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.009625 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.007034 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.004597 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | 0.006926 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (+) 6806 | -0.005570 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005122 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007855 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.008240 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004429 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.007830 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.004312 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.005115 | | 5 6 3 5 | 9 2 1 2 | 36 47 | (+) 7917 | -0.005127 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.019354 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004922 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.008335 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.010404 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (+) 9107 | 0.004420 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.006430 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.013395 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009918 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014980 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.004781 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.006341 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.014811 | | 7 1 2 1 | 5 2 1 3 | 14 28 | (-) 9117 | 0.004807 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.009334 | | 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | 0.004941 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017102 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.015100 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006911 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004475 | | 6 1 3 1 | 4 1 1 3 | 21 27 | (+) 9093 | -0.004607 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.012386 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005539 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.006470 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005891 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.006430 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.013394 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009918 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014979 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.004781 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.006341 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.019354 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004923 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017102 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (+) 9755 | 0.004421 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.009334 | | 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | 0.004941 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.017609 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.012386 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.005855 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.014811 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.015099 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006911 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004475 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.005539 | | 6 3 3 3 | 1 2 1 1 | 18 48 | (+) 9741 | -0.004607 | | 6 3 3 3 | 1 3 1 1 | 18 49 | (-) 9772 | 0.004807 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.006471 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005892 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.008335 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.010404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.004263 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 : -109.3073645381491019 Iter. 1: Coupled cluster CCSD energy : -109.3036928756274904 Iter. 2: Coupled cluster CCSD energy : -109.3102134627070114 Iter. 3: Coupled cluster CCSD energy : -109.3108277089555429 Iter. 4: Coupled cluster CCSD energy : -109.3110064531946932 Iter. 5: Coupled cluster CCSD energy : -109.3110335096248349 Iter. 6: Coupled cluster CCSD energy : -109.3110387741690772 Iter. 7: Coupled cluster CCSD energy : -109.3110396605235195 Iter. 8: Coupled cluster CCSD energy : -109.3110396914135976 Iter. 9: Coupled cluster CCSD energy : -109.3110396794376555 Iter. 10: Coupled cluster CCSD energy : -109.3110396815997660 CCSD energy converged to within 0.10D-07 is -109.311039681600 Final 2-norm of the CC vector function: 2.82843284D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9270792055 Total RSTAR energy: -109.3073645381 Total CCSD energy: -109.3110396816 +--------------------------------------------+ ! 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 0.7003711984 19.0580697694 2 0.7798989509 21.2221299980 3 0.8286918801 22.5498531405 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.610668483193720 @@ 1 2 -108.531140730695270 @@ 1 3 -108.482347801521911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2917 % Double Excitation Contribution : 5.7083 % ||T1||/||T2|| : 4.0643 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 | | 0.957647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.052399 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.047841 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.047841 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.087982 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.087982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194208 Printed all double excitations greater than 0.047784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8630 % Double Excitation Contribution : 5.1370 % ||T1||/||T2|| : 4.2973 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 | | 0.629415 | | 2 2 | 1 1 | 40 | | 0.306811 | | 3 3 | 1 1 | 47 | | 0.306811 | | 5 5 | 1 2 | 68 | | -0.593229 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.059923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194795 Printed all double excitations greater than 0.045330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1395 % Double Excitation Contribution : 7.8605 % ||T1||/||T2|| : 3.4237 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 | | 0.654712 | | 5 5 | 1 2 | 68 | | 0.696855 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.097427 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.097427 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.078706 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.078706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.191979 Printed all double excitations greater than 0.056073 -------------------------- 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 0.6438242478 17.5193489697 2 0.7346276844 19.9902361702 3 0.8040685014 21.8798169234 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.667215433833377 @@ 1 2 -108.576411997248087 @@ 1 3 -108.506971180173920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6915 % Double Excitation Contribution (+/-): 0.3237 % / 0.9848 % ||T1||/||T2|| : 8.6847 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 | | 0.942897 | | 5 5 | 1 2 | 68 | | 0.215984 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.039034 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.039034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7255 % Double Excitation Contribution (+/-): 0.2107 % / 1.0638 % ||T1||/||T2|| : 8.8013 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 | | 0.220491 | | 1 1 | 2 3 | 28 | | 0.716731 | | 5 5 | 1 2 | 68 | | -0.641198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.021492 | | 1 1 1 1 | 5 2 3 3 | 31 28 | (-) 493 | 0.007496 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.006362 | | 2 1 2 1 | 2 1 1 3 | 41 27 | (-) 847 | 0.004672 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.013577 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (-) 808 | -0.015209 | | 2 1 2 1 | 3 2 1 3 | 42 28 | (-) 889 | -0.005693 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.006362 | | 3 1 3 1 | 2 1 1 3 | 48 27 | (-) 1155 | 0.004672 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.013577 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (-) 1109 | -0.015209 | | 3 1 3 1 | 3 2 1 3 | 49 28 | (-) 1204 | -0.005693 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.020406 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.014096 | | 5 1 5 1 | 2 2 2 3 | 69 28 | (-) 2374 | 0.012321 | | 5 1 5 1 | 5 2 2 3 | 72 28 | (-) 2584 | -0.009415 | | 5 1 5 1 | 1 5 2 3 | 68 31 | (-) 2309 | 0.007060 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.012001 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (-) 2318 | -0.012484 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.012001 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (-) 2325 | -0.012484 | | 5 5 5 5 | 2 1 2 2 | 69 68 | (-) 2414 | -0.009886 | | 5 5 5 5 | 5 1 2 2 | 72 68 | (-) 2624 | 0.008214 | | 6 2 5 1 | 1 1 2 3 | 46 15 | (+) 4371 | -0.007513 | | 6 2 5 1 | 1 1 2 3 | 46 15 | (-) 4371 | -0.006495 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.008640 | | 6 1 5 2 | 2 1 2 1 | 47 22 | (+) 4424 | 0.005394 | | 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | -0.005911 | | 6 1 5 2 | 1 2 2 1 | 46 23 | (-) 4379 | 0.018719 | | 6 1 5 2 | 2 2 2 1 | 47 23 | (+) 4425 | 0.007108 | | 6 1 5 2 | 2 2 2 1 | 47 23 | (-) 4425 | -0.009142 | | 7 3 5 1 | 1 1 2 3 | 46 15 | (+) 5802 | -0.007513 | | 7 3 5 1 | 1 1 2 3 | 46 15 | (-) 5802 | -0.006495 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.008640 | | 7 1 5 3 | 2 1 2 1 | 47 25 | (+) 5858 | 0.005394 | | 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | -0.005911 | | 7 1 5 3 | 1 2 2 1 | 46 26 | (-) 5813 | 0.018719 | | 7 1 5 3 | 2 2 2 1 | 47 26 | (+) 5859 | 0.007108 | | 7 1 5 3 | 2 2 2 1 | 47 26 | (-) 5859 | -0.009142 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 7082 | -0.009064 | | 5 5 1 1 | 3 1 3 3 | 31 29 | (-) 7112 | -0.007132 | | 5 5 1 1 | 5 1 3 3 | 33 29 | (-) 7175 | 0.006584 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | -0.009207 | | 6 5 2 1 | 2 1 1 2 | 44 15 | (-) 7579 | 0.006151 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.004843 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.021380 | | 6 5 2 1 | 2 1 1 3 | 44 29 | (+) 7593 | 0.005797 | | 6 5 2 1 | 2 1 1 3 | 44 29 | (-) 7593 | 0.013877 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | -0.009207 | | 7 5 3 1 | 2 1 1 2 | 52 15 | (-) 7959 | 0.006151 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.004843 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.021380 | | 7 5 3 1 | 2 1 1 3 | 52 29 | (+) 7973 | 0.005797 | | 7 5 3 1 | 2 1 1 3 | 52 29 | (-) 7973 | 0.013877 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.013313 | | 1 5 5 1 | 4 1 2 3 | 75 29 | (-) 9422 | 0.005149 | | 1 5 5 1 | 5 1 2 3 | 76 29 | (-) 9497 | -0.005665 | | 1 5 5 1 | 2 2 2 3 | 73 30 | (-) 9276 | -0.008845 | | 1 5 5 1 | 1 3 2 3 | 72 31 | (-) 9205 | -0.005786 | | 1 5 5 1 | 2 3 2 3 | 73 31 | (-) 9277 | -0.007786 | | 1 5 5 1 | 2 5 2 3 | 73 33 | (-) 9279 | 0.006255 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.018181 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.021618 | | 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.008539 | | 1 6 5 2 | 2 2 2 1 | 73 44 | (-) 9290 | 0.013889 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.018181 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.021618 | | 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.008539 | | 1 7 5 3 | 2 2 2 1 | 73 52 | (-) 9298 | 0.013889 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | 0.012727 | | 1 1 5 5 | 4 2 2 2 | 75 73 | (-) 9466 | -0.005154 | | 1 1 5 5 | 5 2 2 2 | 76 73 | (-) 9541 | 0.005287 | | 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | 0.006679 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.020504 | | 5 6 2 1 | 1 2 1 3 | 25 18 | (-) 10506 | -0.009549 | | 2 5 5 2 | 2 1 2 1 | 50 25 | (-) 11438 | -0.005643 | | 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | 0.006679 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.020504 | | 5 7 3 1 | 1 2 1 3 | 28 18 | (-) 12124 | -0.009549 | | 3 5 5 3 | 2 1 2 1 | 50 28 | (-) 12981 | -0.005643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.004516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.2931 % / 0.7717 % ||T1||/||T2|| : 9.6396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.676325 | | 3 3 | 1 1 | 47 | | 0.676325 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.026308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 ******************************************************************************* -------------------------- 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 0.5522584654 15.0277172853 2 0.7514578671 20.4482087397 3 0.7692454178 20.9322326153 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.758781216195118 @@ 2 2 -108.559581814482641 @@ 2 3 -108.541794263808924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1935 % Double Excitation Contribution : 8.8065 % ||T1||/||T2|| : 3.2180 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 | | 0.936959 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.180988 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.060825 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.109232 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.071052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.190991 Printed all double excitations greater than 0.059351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5138 % Double Excitation Contribution : 5.4862 % ||T1||/||T2|| : 4.1506 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 | | 0.955254 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.071307 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.078037 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.081573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194436 Printed all double excitations greater than 0.046845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9544 % Double Excitation Contribution : 4.0456 % ||T1||/||T2|| : 4.8701 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 | | 0.970495 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.071227 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.049381 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048098 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.045600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040227 ******************************************************************************* -------------------------- 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 0.4581747050 12.4675679338 2 0.7257749737 19.7493416602 3 0.7593155074 20.6620260071 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.852864976572590 @@ 2 2 -108.585264707866074 @@ 2 3 -108.551724174249173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5274 % Double Excitation Contribution (+/-): 0.2230 % / 1.2497 % ||T1||/||T2|| : 8.1796 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 | | 0.965032 | | 6 5 | 2 2 | 47 | | -0.216866 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.031514 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.028213 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.055648 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024610 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.027558 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.025986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6970 % Double Excitation Contribution (+/-): 0.2944 % / 1.0085 % ||T1||/||T2|| : 8.7033 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 | | 0.560327 | | 2 1 | 1 3 | 15 | | 0.808265 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.025341 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.035841 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.033045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4778 % Double Excitation Contribution (+/-): 0.2472 % / 1.2751 % ||T1||/||T2|| : 8.0432 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 | | 0.806013 | | 2 1 | 1 3 | 15 | | -0.565626 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031658 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.030321 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.025418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024676 ******************************************************************************* -------------------------- 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 0.5522584654 15.0277172853 2 0.7514578671 20.4482087397 3 0.7692454178 20.9322326153 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.758781216195104 @@ 3 2 -108.559581814482641 @@ 3 3 -108.541794263808939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1935 % Double Excitation Contribution : 8.8065 % ||T1||/||T2|| : 3.2180 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 | | 0.936959 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.109232 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.180988 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.060825 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.071052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.190991 Printed all double excitations greater than 0.059351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5138 % Double Excitation Contribution : 5.4862 % ||T1||/||T2|| : 4.1506 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 | | 0.955254 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.071307 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.081573 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.078037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194436 Printed all double excitations greater than 0.046845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9544 % Double Excitation Contribution : 4.0456 % ||T1||/||T2|| : 4.8701 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 | | 0.970495 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.049381 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.071227 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048098 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.045600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040227 ******************************************************************************* -------------------------- 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 0.4581747050 12.4675679338 2 0.7257749737 19.7493416602 3 0.7593155074 20.6620260071 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.852864976572590 @@ 3 2 -108.585264707866074 @@ 3 3 -108.551724174249173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5274 % Double Excitation Contribution (+/-): 0.2230 % / 1.2497 % ||T1||/||T2|| : 8.1796 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 | | 0.965032 | | 7 5 | 2 2 | 47 | | -0.216866 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.055648 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024610 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.031514 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.027558 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.028213 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.025986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6970 % Double Excitation Contribution (+/-): 0.2944 % / 1.0085 % ||T1||/||T2|| : 8.7033 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 | | 0.560327 | | 3 1 | 1 3 | 15 | | 0.808265 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.025341 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.033045 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4778 % Double Excitation Contribution (+/-): 0.2472 % / 1.2751 % ||T1||/||T2|| : 8.0432 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 | | 0.806013 | | 3 1 | 1 3 | 15 | | -0.565626 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031658 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.030321 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.025418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024676 ******************************************************************************* -------------------------- 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 0.8338077465 22.6890629471 2 0.8381547832 22.8073518343 3 0.9560516421 26.0154885564 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.477231935107028 @@ 4 2 -108.472884898355773 @@ 4 3 -108.354988039547862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4495 % Double Excitation Contribution : 4.5505 % ||T1||/||T2|| : 4.5799 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 | | 0.689795 | | 3 2 | 1 1 | 10 | | 0.689795 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | 379 | -0.015197 | | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011484 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011484 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016051 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.012772 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010487 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.013503 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.021598 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.012627 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.028961 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.013146 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.013503 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.012772 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.016051 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.010487 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.016226 | | 4 1 2 2 | 1 4 1 1 | 22 25 | 1294 | -0.021993 | | 4 1 2 2 | 2 4 1 1 | 23 25 | 1295 | -0.010169 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.008938 | | 4 1 2 2 | 1 5 1 1 | 22 26 | 1347 | -0.010169 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.008938 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.016226 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.033911 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.021598 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.028961 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.012627 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.013146 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.033911 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.025784 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.023722 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.008662 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012059 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.041891 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009778 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.027165 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012268 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.011452 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.010670 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010130 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.040350 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.009792 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009629 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.008874 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.010670 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010130 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.025784 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.023722 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | -0.008662 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012059 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.040350 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.008874 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.041891 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.027165 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.012268 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.011452 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.009792 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.009629 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.009778 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.015050 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.013064 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012008 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.030140 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.013910 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.015050 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.013064 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010213 | | 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.008828 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | 0.008869 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.012008 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.030140 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.013910 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010213 | | 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008828 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008869 | | 3 2 5 5 | 1 1 2 2 | 49 49 | 7847 | -0.009376 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.012750 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.012750 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.026798 | | 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.025167 | | 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009108 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.012096 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.031445 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.018365 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.011998 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.020590 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.021136 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.009074 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.041884 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.022242 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.026798 | | 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.025167 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.009074 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.020590 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.021136 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.012096 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.041884 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.022242 | | 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | 0.009108 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.031445 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.018365 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.011998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.008533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8041 % Double Excitation Contribution : 4.1959 % ||T1||/||T2|| : 4.7784 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 | | -0.691112 | | 3 2 | 1 1 | 10 | | 0.691112 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 16 8 | 387 | 0.008545 | | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.012051 | | 3 2 1 1 | 1 2 2 3 | 8 16 | 803 | -0.008545 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.012051 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016762 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.011699 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010815 | | 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.008285 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.016762 | | 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | -0.008285 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.010815 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023760 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.013424 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.032316 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.013283 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.016762 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.010815 | | 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | 0.008285 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.011699 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.016762 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.010815 | | 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.008285 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017173 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.017173 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.017173 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.017173 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.034326 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.008588 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.023760 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.032316 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.013424 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.013283 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.034326 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.008588 | | 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.009069 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.024819 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.024220 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.009069 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012089 | | 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.009069 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.036663 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009939 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.027281 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.011895 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.011722 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.010505 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009530 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010505 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.036663 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010069 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009560 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.010505 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.009122 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009530 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010505 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.024819 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.024220 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.009069 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.012089 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.036663 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.009122 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.036663 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.027281 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.011895 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.011722 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010069 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.009560 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.009939 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010069 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010069 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.014323 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.012805 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.013313 | | 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.008840 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.033265 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.014423 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.014323 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.012805 | | 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.009116 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.009952 | | 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.008948 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.009116 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.013313 | | 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.008840 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.033265 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.014423 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.009952 | | 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008948 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.009116 | | 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.009116 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013581 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013581 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.018116 | | 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.014623 | | 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009127 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.013576 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.030734 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.016775 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.009813 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.018116 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.018134 | | 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.011585 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.009038 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.034245 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.016775 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.018116 | | 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | 0.014623 | | 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.011585 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.009038 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.018116 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.018134 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.013576 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.034245 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.016775 | | 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | -0.009127 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.030734 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.016775 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | -0.009813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.008194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1174 % Double Excitation Contribution : 97.8826 % ||T1||/||T2|| : 0.1471 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 | | -0.137082 | | 8 5 | 1 2 | 27 | | 0.044706 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.480465 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.810018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.029102 Printed all double excitations greater than 0.197871 ******************************************************************************* -------------------------- 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 0.8212484762 22.3473078168 2 0.8387359023 22.8231648890 3 0.9327656083 25.3818433451 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.489791205433704 @@ 4 2 -108.472303779267875 @@ 4 3 -108.378274073307580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8656 % Double Excitation Contribution (+/-): 0.1833 % / 0.9511 % ||T1||/||T2|| : 9.3357 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 | | 0.701706 | | 3 2 | 1 1 | 10 | | 0.701706 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005774 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005774 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.006761 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005145 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004879 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008485 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005450 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005000 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011095 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006526 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.014892 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.006318 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004879 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008485 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005450 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005145 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.006761 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004461 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.008688 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.009115 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.008688 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004461 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.011293 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017697 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005000 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011095 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.014892 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006526 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.006318 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.011293 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017697 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.006723 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.013087 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.009939 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.012383 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004583 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004739 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006222 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.016402 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005550 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.008945 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.014019 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004778 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006311 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005860 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.004267 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005090 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005386 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005565 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.015975 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005041 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004328 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.004972 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006236 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.004551 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.004267 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005090 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005386 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005565 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.006723 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.013087 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.009939 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.012383 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.004583 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004739 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006222 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.015975 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004551 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.016402 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.008945 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.014019 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.004778 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.006311 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005860 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005041 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004328 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.004972 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005550 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006236 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.008089 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006583 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006616 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004360 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.016082 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.007011 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008089 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.006583 | | 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004604 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005599 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006616 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004360 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.016082 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.007011 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005599 | | 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004604 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006581 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006581 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.012460 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008484 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.007981 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007738 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011523 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005418 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005404 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006999 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005156 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.019105 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008555 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.012460 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.007981 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006999 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005156 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.007738 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008484 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.019105 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008555 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.011523 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005418 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.004260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6882 % Double Excitation Contribution (+/-): 0.1979 % / 1.1139 % ||T1||/||T2|| : 8.6735 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 | | -0.701456 | | 3 2 | 1 1 | 10 | | 0.701456 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.007947 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.006015 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.006015 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007070 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005415 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007070 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005716 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.012141 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006779 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.015797 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.006855 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007070 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.005415 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007070 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004952 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.011667 | | 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005455 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004952 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005455 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004952 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006202 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.004952 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.013215 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.018089 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.005716 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.012141 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.015797 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.006779 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.006855 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013215 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.018089 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.006572 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.013369 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.009588 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.012214 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004651 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006164 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018885 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005606 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.008712 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.014032 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004682 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006308 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005964 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005313 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005617 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005313 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005684 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.017661 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005112 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.004908 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005313 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007254 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005617 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005313 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005684 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.006572 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.013369 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.009588 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012214 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.004651 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.006164 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.017661 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.018885 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.008712 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.014032 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.004682 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.006308 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.005964 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005112 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.004908 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005606 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.007254 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005112 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005112 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007967 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006689 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.006267 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.016156 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.007304 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.007967 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006689 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.005716 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006267 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.016156 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.007304 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005716 | | 3 2 5 5 | 1 1 2 2 | 49 49 | (-) 7847 | 0.005152 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006776 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.006776 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.016305 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.010085 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.013372 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006974 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011286 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005873 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.006351 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.005038 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005157 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.022196 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.010958 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.016305 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.013372 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005038 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005157 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.006974 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.010085 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.022196 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.010958 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.011286 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005873 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.006351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.004581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0063 % Double Excitation Contribution (+/-): 0.7603 % / 99.2334 % ||T1||/||T2|| : 0.0079 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 | | -0.005297 | | 2 3 | 2 1 | 18 | | 0.001832 | | 3 2 | 1 1 | 10 | | 0.005297 | | 3 2 | 2 1 | 11 | | -0.001832 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.476678 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.815729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.001588 Printed all double excitations greater than 0.199994 ******************************************************************************* -------------------------- 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 0.5103734963 13.8879692996 2 0.6663430948 18.1321179684 3 0.7255083005 19.7420851135 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.800666185255182 @@ 5 2 -108.644696586794552 @@ 5 3 -108.585531381060250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6299 % Double Excitation Contribution : 3.3701 % ||T1||/||T2|| : 5.3547 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 | | -0.680710 | | 7 3 | 1 1 | 51 | | 0.680710 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.060890 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.060890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196601 Printed all double excitations greater than 0.036716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7849 % Double Excitation Contribution : 4.2151 % ||T1||/||T2|| : 4.7670 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 | | 0.484735 | | 5 1 | 1 3 | 29 | | 0.286074 | | 6 2 | 1 1 | 43 | | 0.556254 | | 7 3 | 1 1 | 51 | | 0.556254 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.045336 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.050329 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.050329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195740 Printed all double excitations greater than 0.041061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1929 % Double Excitation Contribution : 5.8071 % ||T1||/||T2|| : 4.0274 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 | | -0.231001 | | 5 1 | 1 3 | 29 | | 0.897080 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.049586 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.067432 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.062556 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.079772 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.079772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.194106 Printed all double excitations greater than 0.048196 ******************************************************************************* -------------------------- 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 0.4153318725 11.3017551585 2 0.4589527243 12.4887389139 3 0.6749035728 18.3650604237 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.895707809054144 @@ 5 2 -108.852086957345676 @@ 5 3 -108.636136108815293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4273 % Double Excitation Contribution (+/-): 0.1435 % / 0.4292 % ||T1||/||T2|| : 13.1759 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 | | 0.675208 | | 7 3 | 1 1 | 51 | | 0.675208 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003397 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003640 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003640 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003397 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008299 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004291 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005943 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003432 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003102 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003831 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003179 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004719 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003730 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011286 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003628 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006799 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003219 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004377 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003196 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003167 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003831 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004291 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003628 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006799 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003102 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003179 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.004719 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003730 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003219 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004377 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003196 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008299 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006939 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004025 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004165 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003411 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009795 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003630 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011286 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003167 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005943 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003432 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003763 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004521 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003763 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004521 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003233 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009940 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003343 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003046 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009940 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003343 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003046 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003625 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003625 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008424 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005182 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004538 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004319 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003954 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003279 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003415 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003757 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004600 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008424 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004713 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003925 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007952 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003122 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004581 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003046 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004374 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008755 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003544 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010340 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003610 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007435 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003925 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005245 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010340 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003610 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003233 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009940 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003343 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003046 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009940 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003343 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003046 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003625 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003625 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005182 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004538 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004319 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003954 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003279 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003415 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003757 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008424 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004600 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008424 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010340 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003610 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004713 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007435 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010340 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003925 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003925 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007952 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003122 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004581 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003046 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004374 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008755 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003544 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003610 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005245 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003831 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003831 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009795 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006939 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004025 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004165 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003411 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.003027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3930 % Double Excitation Contribution (+/-): 0.1063 % / 0.5006 % ||T1||/||T2|| : 12.7964 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 | | -0.681820 | | 7 3 | 1 1 | 51 | | 0.681820 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003764 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003764 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012692 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004588 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003765 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005086 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.009570 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005034 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004964 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005441 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003807 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003425 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003783 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003216 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003425 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.005917 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004067 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.011399 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003756 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006361 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003581 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004071 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003343 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003143 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004384 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003322 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003783 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003216 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003765 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005086 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003756 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006361 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003425 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003425 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005917 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.004067 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003581 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004071 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003343 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006101 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.009570 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003266 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005034 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004964 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004384 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003322 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003782 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012692 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003313 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004588 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011399 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003143 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005441 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003807 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004133 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004133 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003351 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010175 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003549 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005094 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003288 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003652 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005160 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004731 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004522 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004094 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003333 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003547 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003724 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004755 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008404 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004667 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006085 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003525 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003895 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008621 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003344 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004810 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004425 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.008985 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003572 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010144 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003526 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003839 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005147 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003351 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005094 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003288 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010175 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003549 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003652 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005160 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004731 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004522 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004094 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003333 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003547 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003724 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004755 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008404 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003839 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004667 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006085 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003525 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010144 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003895 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008621 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003344 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004810 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004425 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008985 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003572 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003526 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005147 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004359 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005856 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003336 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005329 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004052 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004929 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003845 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006602 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003310 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004359 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005856 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003336 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005329 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006101 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004052 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003782 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003313 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003310 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003266 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004929 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003845 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.003116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8420 % Double Excitation Contribution (+/-): 0.2174 % / 0.9406 % ||T1||/||T2|| : 9.2389 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 | | 0.393584 | | 1 5 | 2 2 | 73 | | -0.238100 | | 5 1 | 1 3 | 29 | | 0.864459 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.029905 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.029905 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.022650 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.022650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021522 ******************************************************************************* -------------------------- 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 0.4364798164 11.8772199830 2 0.8258377406 22.4721880557 3 0.8277167519 22.5233185540 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.874559865234616 @@ 6 2 -108.485201940958930 @@ 6 3 -108.483322929662378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5240 % Double Excitation Contribution : 5.4760 % ||T1||/||T2|| : 4.1547 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 | | 0.951853 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.129698 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.082363 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0899 % Double Excitation Contribution : 5.9101 % ||T1||/||T2|| : 3.9900 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 | | -0.639775 | | 5 2 | 1 1 | 25 | | 0.719032 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | -0.068916 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | -0.066037 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.052689 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194000 Printed all double excitations greater than 0.048621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0577 % Double Excitation Contribution : 5.9423 % ||T1||/||T2|| : 3.9785 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 | | 0.830921 | | 5 2 | 1 1 | 25 | | 0.478243 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.075131 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.082953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193967 Printed all double excitations greater than 0.048754 ******************************************************************************* -------------------------- 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 0.3832195081 10.4279332707 2 0.8043075168 21.8863208633 3 0.8247248814 22.4419056158 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.927820173534542 @@ 6 2 -108.506732164773638 @@ 6 3 -108.486314800181489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8265 % Double Excitation Contribution (+/-): 0.2271 % / 0.9464 % ||T1||/||T2|| : 9.1771 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 | | 0.967680 | | 6 1 | 2 3 | 18 | | -0.216892 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.026577 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045779 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.025218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5809 % Double Excitation Contribution (+/-): 0.2329 % / 1.1862 % ||T1||/||T2|| : 8.3346 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 | | 0.698672 | | 5 2 | 1 1 | 25 | | 0.658931 | | 6 1 | 2 3 | 18 | | 0.208879 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.034830 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.031945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1270 % Double Excitation Contribution (+/-): 0.2442 % / 1.6288 % ||T1||/||T2|| : 7.2381 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 | | -0.652472 | | 5 2 | 1 1 | 25 | | 0.732882 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | -0.029061 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | -0.033740 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.032187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198118 Printed all double excitations greater than 0.027372 ******************************************************************************* -------------------------- 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 0.4364798164 11.8772199830 2 0.8258377406 22.4721880557 3 0.8277167519 22.5233185540 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.874559865234630 @@ 7 2 -108.485201940958930 @@ 7 3 -108.483322929662378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5240 % Double Excitation Contribution : 5.4760 % ||T1||/||T2|| : 4.1547 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 | | 0.951853 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.082363 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.129698 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0899 % Double Excitation Contribution : 5.9101 % ||T1||/||T2|| : 3.9900 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 | | -0.639775 | | 5 3 | 1 1 | 28 | | 0.719032 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | -0.066037 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | -0.068916 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049095 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.052689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194000 Printed all double excitations greater than 0.048621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0577 % Double Excitation Contribution : 5.9423 % ||T1||/||T2|| : 3.9785 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 | | 0.830921 | | 5 3 | 1 1 | 28 | | 0.478243 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.082953 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.075131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193967 Printed all double excitations greater than 0.048754 ******************************************************************************* -------------------------- 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 0.3832195081 10.4279332707 2 0.8043075168 21.8863208633 3 0.8247248814 22.4419056158 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.927820173534542 @@ 7 2 -108.506732164773638 @@ 7 3 -108.486314800181489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8265 % Double Excitation Contribution (+/-): 0.2271 % / 0.9464 % ||T1||/||T2|| : 9.1771 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 | | 0.967680 | | 7 1 | 2 3 | 18 | | -0.216892 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.025218 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045779 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.026577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5809 % Double Excitation Contribution (+/-): 0.2329 % / 1.1862 % ||T1||/||T2|| : 8.3346 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 | | 0.698672 | | 5 3 | 1 1 | 28 | | 0.658931 | | 7 1 | 2 3 | 18 | | 0.208879 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.031945 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.034830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1270 % Double Excitation Contribution (+/-): 0.2442 % / 1.6288 % ||T1||/||T2|| : 7.2381 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 | | -0.652472 | | 5 3 | 1 1 | 28 | | 0.732882 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | -0.033740 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | -0.029061 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.032187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198118 Printed all double excitations greater than 0.027372 ******************************************************************************* -------------------------- 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 0.4970724259 13.5260287615 2 0.5103736132 13.8879724790 3 1.0430080156 28.3816918472 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.813967255693370 @@ 8 2 -108.800666068413165 @@ 8 3 -108.268031665974704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6327 % Double Excitation Contribution : 2.3673 % ||T1||/||T2|| : 6.4221 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 | | -0.681113 | | 7 2 | 1 1 | 10 | | 0.681113 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007391 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.008511 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009710 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007391 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011495 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010819 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.012563 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013086 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009646 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020144 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009646 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013296 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.011742 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007687 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011495 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010819 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020144 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009646 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.012563 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013086 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009646 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013296 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.008511 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009710 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.011742 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007687 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008016 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008016 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006690 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020063 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007045 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.020063 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007045 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006756 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.006756 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009889 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009614 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009035 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008116 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006869 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007222 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007167 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.016958 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016958 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012103 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012103 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007910 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020978 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007212 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007910 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011064 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020978 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007212 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006690 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.020063 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007045 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020063 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007045 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.006756 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006756 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.016958 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009889 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009614 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009035 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008116 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006869 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007222 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007167 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016958 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012103 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012103 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020978 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007910 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020978 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007212 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007910 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007212 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011064 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.011495 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.007200 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010651 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009646 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008179 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006754 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006443 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.012858 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010819 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.008315 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012076 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006297 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010985 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.007348 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006787 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014858 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008442 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010184 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013296 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.015307 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017709 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009646 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.006220 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.012656 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.012858 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010819 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.008315 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.007200 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010651 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009646 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.011495 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014858 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017709 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009646 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.006220 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006754 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010985 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.007348 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.015307 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012076 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006787 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008442 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010184 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013296 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006297 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.012656 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008179 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.006154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6299 % Double Excitation Contribution : 3.3701 % ||T1||/||T2|| : 5.3547 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 | | 0.680707 | | 7 2 | 1 1 | 10 | | 0.680707 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060885 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196601 Printed all double excitations greater than 0.036716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2656 % Double Excitation Contribution : 7.7344 % ||T1||/||T2|| : 3.4539 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 | | 0.664244 | | 7 2 | 2 1 | 11 | | 0.664772 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.065247 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.065286 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.070417 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.061027 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.070376 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.060985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192110 Printed all double excitations greater than 0.055622 ******************************************************************************* -------------------------- 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 0.4589533874 12.4887569602 2 0.4918383797 13.3836031189 3 0.9770601823 26.5871600179 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.852086294156123 @@ 8 2 -108.819201301910851 @@ 8 3 -108.333979499261190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3931 % Double Excitation Contribution (+/-): 0.1063 % / 0.5006 % ||T1||/||T2|| : 12.7969 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 | | 0.681816 | | 7 2 | 1 1 | 10 | | 0.681816 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003764 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005503 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004459 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003764 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003783 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003786 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006163 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006312 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007916 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003717 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003783 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006103 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006312 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003782 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007916 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003314 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003786 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006163 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005503 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003265 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004459 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003717 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004133 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004133 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003351 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010175 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003549 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005093 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003288 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003653 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005160 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004730 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004523 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004093 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003332 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003547 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003724 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008403 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004750 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008617 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003342 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004808 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004667 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003838 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.006086 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004424 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008986 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003572 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003845 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003524 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003895 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005147 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010145 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003527 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003351 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005093 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003288 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010175 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003549 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003653 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008403 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005160 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004730 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004523 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004093 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003332 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003547 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003724 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004750 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004667 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.006086 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003524 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003838 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003845 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010145 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003527 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003895 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008617 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003342 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004808 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004424 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008986 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003572 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005147 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004360 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.005857 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003216 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.003563 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004956 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004928 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003580 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004071 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003343 | | 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003227 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.003426 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.005914 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003337 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005330 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.004067 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003440 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005443 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003807 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003425 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009133 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003761 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005085 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006603 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007374 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006349 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003755 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006362 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.003426 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.005914 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003337 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005330 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.004067 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006103 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.003563 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003782 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004956 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003314 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004928 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004360 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005857 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003216 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009133 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006349 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003343 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005443 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003807 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007374 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003265 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003440 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003425 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003761 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005085 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006603 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003755 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006362 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003580 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004071 | | 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.003116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0171 % Double Excitation Contribution (+/-): 0.1312 % / 0.8517 % ||T1||/||T2|| : 10.0368 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 | | 0.685528 | | 7 2 | 1 1 | 10 | | -0.685529 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030900 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1405 % Double Excitation Contribution (+/-): 0.7134 % / 93.1461 % ||T1||/||T2|| : 0.2558 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 | | 0.193317 | | 8 1 | 1 3 | 7 | | -0.139363 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.651930 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.651927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.049560 Printed all double excitations greater than 0.193762 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 : -109.3110396815997660 Iter. 1: Coupled cluster CC3 energy : -109.3260665911659117 Iter. 2: Coupled cluster CC3 energy : -109.3255017838443024 Iter. 3: Coupled cluster CC3 energy : -109.3259003319890468 Iter. 4: Coupled cluster CC3 energy : -109.3259162201161132 Iter. 5: Coupled cluster CC3 energy : -109.3259173824786217 Iter. 6: Coupled cluster CC3 energy : -109.3259185907418640 Iter. 7: Coupled cluster CC3 energy : -109.3259190796291875 Iter. 8: Coupled cluster CC3 energy : -109.3259191172511748 Iter. 9: Coupled cluster CC3 energy : -109.3259191283226954 Iter. 10: Coupled cluster CC3 energy : -109.3259191316134036 CC3 energy converged to within 0.10D-07 is -109.325919131613 Final 2-norm of the CC vector function: 9.80976692D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9270792055 Total RSTAR energy: -109.3110396816 Total CC3 energy: -109.3259191316 +--------------------------------------------+ ! 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= 0.828692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6967029106 18.9582505815 2 0.7761457518 21.1200002558 3 0.8234411094 22.4069724028 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.629216220977440 @@ 1 2 -108.549773379788675 @@ 1 3 -108.502478022191170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4750 % Double Excitation Contribution : 7.5250 % ||T1||/||T2|| : 3.5056 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 | | 0.949025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063315 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.056796 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.056796 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.104070 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.104070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192328 Printed all double excitations greater than 0.054864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5471 % Double Excitation Contribution : 6.4529 % ||T1||/||T2|| : 3.8075 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 | | 0.620790 | | 2 2 | 1 1 | 40 | | 0.309981 | | 3 3 | 1 1 | 47 | | 0.309981 | | 5 5 | 1 2 | 68 | | -0.590066 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.065642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.193440 Printed all double excitations greater than 0.050805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9789 % Double Excitation Contribution : 13.0211 % ||T1||/||T2|| : 2.5845 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 | | 0.640729 | | 5 5 | 1 2 | 68 | | 0.672668 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.122568 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.122568 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.094102 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.094102 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.079403 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.079403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.186525 Printed all double excitations greater than 0.072170 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= 0.823441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696699 18.958138 2 0.776150 21.120116 3 0.823450 22.407219 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.502468968200574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4754 % Double Excitation Contribution : 7.5246 % ||T1||/||T2|| : 3.5057 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 | | 0.949025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063314 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.056794 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.056794 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.104067 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.104067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192328 Printed all double excitations greater than 0.054862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5473 % Double Excitation Contribution : 6.4527 % ||T1||/||T2|| : 3.8076 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 | | 0.620814 | | 2 2 | 1 1 | 40 | | 0.309984 | | 3 3 | 1 1 | 47 | | 0.309984 | | 5 5 | 1 2 | 68 | | -0.590033 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.065641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.193440 Printed all double excitations greater than 0.050804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9859 % Double Excitation Contribution : 13.0141 % ||T1||/||T2|| : 2.5853 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 | | 0.640742 | | 5 5 | 1 2 | 68 | | 0.672707 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.122520 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.122520 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.094068 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.094068 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.079387 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.079387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.186532 Printed all double excitations greater than 0.072150 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= 0.776150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696736 18.959158 2 0.776215 21.121895 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.549703755210231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5114 % Double Excitation Contribution : 7.4886 % ||T1||/||T2|| : 3.5148 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 | | 0.949216 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063050 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.056636 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.056636 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.103737 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.103737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192366 Printed all double excitations greater than 0.054731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5715 % Double Excitation Contribution : 6.4285 % ||T1||/||T2|| : 3.8152 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 | | 0.620963 | | 2 2 | 1 1 | 40 | | 0.309843 | | 3 3 | 1 1 | 47 | | 0.309843 | | 5 5 | 1 2 | 68 | | -0.590179 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.065543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193465 Printed all double excitations greater than 0.050709 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696791 18.960653 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.629127923375137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5669 % Double Excitation Contribution : 7.4331 % ||T1||/||T2|| : 3.5289 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 | | 0.949513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.062689 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.056383 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.056383 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.103260 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.103260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192423 Printed all double excitations greater than 0.054527 -------------------------- 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= 0.804069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6407702120 17.4362444292 2 0.7323519820 19.9283111583 3 0.7989132235 21.7395346744 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.685148919608636 @@ 1 2 -108.593567149644116 @@ 1 3 -108.527005908138591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3378 % Double Excitation Contribution (+/-): 0.4105 % / 1.2516 % ||T1||/||T2|| : 7.6917 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 | | 0.939968 | | 5 5 | 1 2 | 68 | | 0.220053 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045217 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3896 % Double Excitation Contribution (+/-): 0.2594 % / 1.3510 % ||T1||/||T2|| : 7.8165 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 | | 0.218967 | | 1 1 | 2 3 | 28 | | 0.714754 | | 5 5 | 1 2 | 68 | | -0.640896 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.025621 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6653 % Double Excitation Contribution (+/-): 0.3696 % / 0.9651 % ||T1||/||T2|| : 8.5977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.679940 | | 3 3 | 1 1 | 47 | | 0.679940 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.030704 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.024198 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.024198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023106 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= 0.798913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640763 17.436041 2 0.732346 19.928161 3 0.798918 21.739658 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.527001392234027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3378 % Double Excitation Contribution (+/-): 0.4105 % / 1.2517 % ||T1||/||T2|| : 7.6916 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 | | 0.939985 | | 5 5 | 1 2 | 68 | | 0.220009 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045219 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3897 % Double Excitation Contribution (+/-): 0.2594 % / 1.3509 % ||T1||/||T2|| : 7.8167 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 | | 0.218902 | | 1 1 | 2 3 | 28 | | 0.714758 | | 5 5 | 1 2 | 68 | | -0.640911 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.025621 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6653 % Double Excitation Contribution (+/-): 0.3696 % / 0.9651 % ||T1||/||T2|| : 8.5977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.679940 | | 3 3 | 1 1 | 47 | | 0.679940 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.030704 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.024198 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.024198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023106 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= 0.732346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640817 17.437512 2 0.732398 19.929550 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.593521620234654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3460 % Double Excitation Contribution (+/-): 0.4083 % / 1.2457 % ||T1||/||T2|| : 7.7109 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 | | 0.940110 | | 5 5 | 1 2 | 68 | | 0.219784 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045074 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3980 % Double Excitation Contribution (+/-): 0.2580 % / 1.3439 % ||T1||/||T2|| : 7.8373 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 | | 0.218793 | | 1 1 | 2 3 | 28 | | 0.714751 | | 5 5 | 1 2 | 68 | | -0.641018 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.025521 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.025521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025314 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640886 17.439397 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.685033079694563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3570 % Double Excitation Contribution (+/-): 0.4056 % / 1.2374 % ||T1||/||T2|| : 7.7373 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 | | 0.940222 | | 5 5 | 1 2 | 68 | | 0.219600 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.044870 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.044870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025636 ******************************************************************************* -------------------------- 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= 0.769245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5480143956 14.9122302715 2 0.7483911610 20.3647594204 3 0.7619359574 20.7333320814 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.777904736003407 @@ 2 2 -108.577527970645676 @@ 2 3 -108.563983174170602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6699 % Double Excitation Contribution : 12.3301 % ||T1||/||T2|| : 2.6665 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 | | 0.918068 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.223862 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070431 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135972 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.092183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.187264 Printed all double excitations greater than 0.070229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7090 % Double Excitation Contribution : 7.2910 % ||T1||/||T2|| : 3.5659 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 | | 0.952906 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083877 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.092116 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.096751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192571 Printed all double excitations greater than 0.054004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9596 % Double Excitation Contribution : 5.0404 % ||T1||/||T2|| : 4.3405 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 | | 0.966519 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081450 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057942 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057151 | | 1 5 2 5 | 7 3 1 2 | 28 70 | 3685 | -0.046598 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.055256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194894 Printed all double excitations greater than 0.044902 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= 0.761936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548030 14.912649 2 0.748397 20.364917 3 0.761959 20.733950 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.563960455684708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6767 % Double Excitation Contribution : 12.3233 % ||T1||/||T2|| : 2.6673 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 | | 0.918106 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.223794 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070418 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135921 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.092159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.187272 Printed all double excitations greater than 0.070209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7131 % Double Excitation Contribution : 7.2869 % ||T1||/||T2|| : 3.5670 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 | | 0.952903 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083841 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.092078 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.096716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192575 Printed all double excitations greater than 0.053988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9617 % Double Excitation Contribution : 5.0383 % ||T1||/||T2|| : 4.3414 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 | | 0.966522 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081424 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057921 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057140 | | 1 5 2 5 | 7 3 1 2 | 28 70 | 3685 | -0.046593 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.055228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044892 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= 0.748397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548052 14.913240 2 0.748405 20.365133 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.577514246718877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6957 % Double Excitation Contribution : 12.3043 % ||T1||/||T2|| : 2.6697 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 | | 0.918213 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.223571 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070389 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135767 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.092065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.187292 Printed all double excitations greater than 0.070155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7229 % Double Excitation Contribution : 7.2771 % ||T1||/||T2|| : 3.5696 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 | | 0.952954 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083768 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.092003 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.096636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192585 Printed all double excitations greater than 0.053952 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548401 14.922739 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548400 14.922727 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.777518983956298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9360 % Double Excitation Contribution : 12.0640 % ||T1||/||T2|| : 2.6998 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 | | 0.919547 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.220791 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.069952 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.133974 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.090766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187548 Printed all double excitations greater than 0.069467 ******************************************************************************* -------------------------- 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= 0.759316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4572683547 12.4429048864 2 0.7226433476 19.6641257775 3 0.7538191720 20.5124631136 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.868650776927680 @@ 2 2 -108.603275784044953 @@ 2 3 -108.572099959631728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0721 % Double Excitation Contribution (+/-): 0.2807 % / 1.6472 % ||T1||/||T2|| : 7.1323 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 | | 0.962581 | | 6 5 | 2 2 | 47 | | -0.217467 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.036540 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.034114 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.069052 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028595 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031912 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.033401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3444 % Double Excitation Contribution (+/-): 0.3729 % / 1.2827 % ||T1||/||T2|| : 7.7072 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 | | 0.606489 | | 2 1 | 1 3 | 15 | | 0.771913 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.028756 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.026890 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.040311 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.036831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9265 % Double Excitation Contribution (+/-): 0.3201 % / 1.7534 % ||T1||/||T2|| : 6.8722 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 | | 0.783372 | | 2 1 | 1 3 | 15 | | -0.592232 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.039181 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.035660 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.029529 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.031348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028799 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= 0.753819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457262 12.442731 2 0.722638 19.663982 3 0.753818 20.512444 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.572100664585335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0721 % Double Excitation Contribution (+/-): 0.2807 % / 1.6472 % ||T1||/||T2|| : 7.1323 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 | | 0.962582 | | 6 5 | 2 2 | 47 | | -0.217466 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.036541 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.034114 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.069052 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028595 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031912 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.033401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3441 % Double Excitation Contribution (+/-): 0.3729 % / 1.2829 % ||T1||/||T2|| : 7.7066 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 | | 0.606264 | | 2 1 | 1 3 | 15 | | 0.772089 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.028756 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.026885 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.040318 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.036840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9267 % Double Excitation Contribution (+/-): 0.3201 % / 1.7532 % ||T1||/||T2|| : 6.8726 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 | | 0.783507 | | 2 1 | 1 3 | 15 | | -0.592054 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.039180 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.035658 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.029524 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.031339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028798 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= 0.722638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457301 12.443782 2 0.722686 19.665286 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.603233156751060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0776 % Double Excitation Contribution (+/-): 0.2799 % / 1.6426 % ||T1||/||T2|| : 7.1426 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 | | 0.962617 | | 6 5 | 2 2 | 47 | | -0.217434 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.036465 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.034023 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.068900 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028565 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031857 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.033341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198068 Printed all double excitations greater than 0.027730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3492 % Double Excitation Contribution (+/-): 0.3719 % / 1.2790 % ||T1||/||T2|| : 7.7186 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 | | 0.606146 | | 2 1 | 1 3 | 15 | | 0.772220 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.028700 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.026814 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.040240 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.036767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025697 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457555 12.450713 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457556 12.450719 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 -108.868363613528032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1151 % Double Excitation Contribution (+/-): 0.2754 % / 1.6095 % ||T1||/||T2|| : 7.2148 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 | | 0.962860 | | 6 5 | 2 2 | 47 | | -0.217186 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.036013 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.033549 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.067827 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028323 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031468 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.032778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027458 ******************************************************************************* -------------------------- 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= 0.769245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5480143956 14.9122302715 2 0.7483911610 20.3647594204 3 0.7619359574 20.7333320814 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.777904736003407 @@ 3 2 -108.577527970645676 @@ 3 3 -108.563983174170602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6699 % Double Excitation Contribution : 12.3301 % ||T1||/||T2|| : 2.6665 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 | | 0.918068 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135972 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.223862 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070431 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.092183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.187264 Printed all double excitations greater than 0.070229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7090 % Double Excitation Contribution : 7.2910 % ||T1||/||T2|| : 3.5659 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 | | 0.952906 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083877 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.096751 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.092116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192571 Printed all double excitations greater than 0.054004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9596 % Double Excitation Contribution : 5.0404 % ||T1||/||T2|| : 4.3405 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 | | 0.966519 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057942 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081450 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057151 | | 1 5 3 5 | 11 3 1 2 | 35 70 | 3692 | -0.046598 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.055256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194894 Printed all double excitations greater than 0.044902 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= 0.761936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548030 14.912649 2 0.748397 20.364917 3 0.761959 20.733950 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.563960455684722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6767 % Double Excitation Contribution : 12.3233 % ||T1||/||T2|| : 2.6673 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 | | 0.918106 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135921 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.223794 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070418 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.092159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.187272 Printed all double excitations greater than 0.070209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7131 % Double Excitation Contribution : 7.2869 % ||T1||/||T2|| : 3.5670 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 | | 0.952903 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083841 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.096716 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.092078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192575 Printed all double excitations greater than 0.053988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9617 % Double Excitation Contribution : 5.0383 % ||T1||/||T2|| : 4.3414 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 | | 0.966522 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057921 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081424 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057140 | | 1 5 3 5 | 11 3 1 2 | 35 70 | 3692 | -0.046593 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.055228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044892 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= 0.748397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548052 14.913240 2 0.748405 20.365133 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.577514246718891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6957 % Double Excitation Contribution : 12.3043 % ||T1||/||T2|| : 2.6697 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 | | 0.918213 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135767 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.223571 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070389 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.092065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.187292 Printed all double excitations greater than 0.070155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7229 % Double Excitation Contribution : 7.2771 % ||T1||/||T2|| : 3.5696 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 | | 0.952954 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083768 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.096636 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.092003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192585 Printed all double excitations greater than 0.053952 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548401 14.922739 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548400 14.922727 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.777518983956284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9360 % Double Excitation Contribution : 12.0640 % ||T1||/||T2|| : 2.6998 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 | | 0.919547 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.133974 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.220791 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.069952 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.090766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187548 Printed all double excitations greater than 0.069467 ******************************************************************************* -------------------------- 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= 0.759316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4572683547 12.4429048864 2 0.7226433476 19.6641257775 3 0.7538191720 20.5124631136 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.868650776927680 @@ 3 2 -108.603275784044968 @@ 3 3 -108.572099959631728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0721 % Double Excitation Contribution (+/-): 0.2807 % / 1.6472 % ||T1||/||T2|| : 7.1323 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 | | 0.962581 | | 7 5 | 2 2 | 47 | | -0.217467 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.069052 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028595 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.036540 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031912 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.034114 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.033401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3444 % Double Excitation Contribution (+/-): 0.3729 % / 1.2827 % ||T1||/||T2|| : 7.7072 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 | | 0.606489 | | 3 1 | 1 3 | 15 | | 0.771913 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.028756 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.026890 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.036831 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.040311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9265 % Double Excitation Contribution (+/-): 0.3201 % / 1.7534 % ||T1||/||T2|| : 6.8722 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 | | 0.783372 | | 3 1 | 1 3 | 15 | | -0.592232 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.039181 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.035660 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.029529 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.031348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028799 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= 0.753819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457262 12.442731 2 0.722638 19.663982 3 0.753818 20.512444 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.572100664585335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0721 % Double Excitation Contribution (+/-): 0.2807 % / 1.6472 % ||T1||/||T2|| : 7.1323 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 | | 0.962582 | | 7 5 | 2 2 | 47 | | -0.217466 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.069052 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028595 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.036541 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031912 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.034114 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.033401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3441 % Double Excitation Contribution (+/-): 0.3729 % / 1.2829 % ||T1||/||T2|| : 7.7066 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 | | 0.606264 | | 3 1 | 1 3 | 15 | | 0.772089 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.028756 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.026885 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.036840 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.040318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9267 % Double Excitation Contribution (+/-): 0.3201 % / 1.7532 % ||T1||/||T2|| : 6.8726 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 | | 0.783507 | | 3 1 | 1 3 | 15 | | -0.592054 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.039180 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.035658 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.029524 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.031339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028798 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= 0.722638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457301 12.443782 2 0.722686 19.665286 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.603233156751074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0776 % Double Excitation Contribution (+/-): 0.2799 % / 1.6426 % ||T1||/||T2|| : 7.1426 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 | | 0.962617 | | 7 5 | 2 2 | 47 | | -0.217434 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.068900 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028565 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.036465 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031857 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.034023 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.033341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198068 Printed all double excitations greater than 0.027730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3492 % Double Excitation Contribution (+/-): 0.3719 % / 1.2790 % ||T1||/||T2|| : 7.7186 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 | | 0.606146 | | 3 1 | 1 3 | 15 | | 0.772220 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.028700 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.026814 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.036767 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.040240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025697 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457555 12.450713 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457556 12.450719 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 -108.868363613528032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1151 % Double Excitation Contribution (+/-): 0.2754 % / 1.6095 % ||T1||/||T2|| : 7.2148 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 | | 0.962860 | | 7 5 | 2 2 | 47 | | -0.217186 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.067827 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028323 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.036013 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031468 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.033549 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.032778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027458 ******************************************************************************* -------------------------- 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= 0.956052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8269296236 22.5018997013 2 0.8311966720 22.6180119954 3 0.8471806773 23.0529589048 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.498989508052318 @@ 4 2 -108.494722459630097 @@ 4 3 -108.478738454331705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9570 % Double Excitation Contribution : 6.0430 % ||T1||/||T2|| : 3.9431 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 | | 0.684365 | | 3 2 | 1 1 | 10 | | 0.684365 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | 379 | -0.015452 | | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011461 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011461 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017092 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.014627 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010928 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.014145 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023423 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.013442 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.034405 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.015067 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.014145 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014627 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017092 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.010928 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017289 | | 4 1 2 2 | 1 4 1 1 | 22 25 | 1294 | -0.025864 | | 4 1 2 2 | 2 4 1 1 | 23 25 | 1295 | -0.011411 | | 4 1 2 2 | 1 5 1 1 | 22 26 | 1347 | -0.011411 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017289 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.041848 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.010059 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.023423 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.034405 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.013442 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.015067 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041848 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.010059 | | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.013811 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.028765 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027316 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012475 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.046811 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030222 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012933 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012377 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.010810 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010710 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.045863 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010314 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.009900 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.010810 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010710 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.028765 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.027316 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012475 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.045863 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.009900 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.046811 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.030222 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.012933 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012377 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010314 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.048457 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.014088 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.014088 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.018286 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014494 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012856 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.035924 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.016028 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.018286 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.014494 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010668 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.012856 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.035924 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.016028 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010668 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.012695 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.012695 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.036249 | | 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.028374 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.014417 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035467 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.018937 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.012869 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.028672 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.023556 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010607 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.047715 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.023348 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.036249 | | 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.028374 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010607 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.028672 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.023556 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.014417 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.047715 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.023348 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.035467 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.018937 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.012869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.193863 Printed all double excitations greater than 0.009833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5603 % Double Excitation Contribution : 5.4397 % ||T1||/||T2|| : 4.1693 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 | | -0.686628 | | 3 2 | 1 1 | 10 | | 0.686628 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011996 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.011996 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017704 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.013535 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011195 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017704 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.011195 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.025641 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.014217 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.039380 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.015757 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017704 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.011195 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.013535 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017704 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011195 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.018280 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.018280 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.018280 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.018280 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.042257 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.010314 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.025641 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.039380 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.014217 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.015757 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.042257 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.010314 | | 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.009696 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.027931 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027807 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.009696 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012551 | | 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.009696 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.042079 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009698 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030425 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012617 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012681 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.011078 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009820 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011078 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.042079 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010593 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009803 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.011078 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.010149 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009820 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011078 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.027931 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.027807 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.009696 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.012551 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.042079 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.010149 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.042079 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.030425 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.012617 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.012681 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010593 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.009803 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.009698 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010593 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010593 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.017464 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014267 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.014234 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.041218 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.017207 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.017464 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.014267 | | 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.009476 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010435 | | 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.009455 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.009476 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.014234 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.041218 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.017207 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010435 | | 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.009455 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.009476 | | 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.009476 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013534 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013534 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.027356 | | 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.017249 | | 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009746 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.016869 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035233 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.017868 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.010701 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.027356 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.022154 | | 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.012520 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010510 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.040137 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.017868 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.027356 | | 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | 0.017249 | | 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.012520 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010510 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.027356 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.022154 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.016869 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.040137 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.017868 | | 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | -0.009746 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.035233 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.017868 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | -0.010701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.194484 Printed all double excitations greater than 0.009329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1898 % Double Excitation Contribution : 98.8102 % ||T1||/||T2|| : 0.1097 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 | | 0.035307 | | 3 2 | 1 1 | 10 | | 0.035307 | | 4 1 | 1 3 | 7 | | -0.089484 | | 8 5 | 1 2 | 27 | | 0.033856 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.431655 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.841010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.021815 Printed all double excitations greater than 0.198807 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= 0.847181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827247 22.510531 2 0.831517 22.626728 3 0.850465 23.142316 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= 0.850465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827239 22.510318 2 0.831509 22.626511 3 0.850369 23.139716 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.475550199268540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0658 % Double Excitation Contribution : 5.9342 % ||T1||/||T2|| : 3.9814 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 | | 0.684766 | | 3 2 | 1 1 | 10 | | 0.684766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | 379 | -0.015455 | | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011450 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011450 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017073 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.014556 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010921 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.014134 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023369 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.013426 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.034153 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.014987 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.014134 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014556 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017073 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.010921 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017269 | | 4 1 2 2 | 1 4 1 1 | 22 25 | 1294 | -0.025721 | | 4 1 2 2 | 2 4 1 1 | 23 25 | 1295 | -0.011370 | | 4 1 2 2 | 1 5 1 1 | 22 26 | 1347 | -0.011370 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017269 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.041524 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.009999 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.023369 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.034153 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.013426 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.014987 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041524 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.009999 | | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.011155 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.028653 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027190 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012474 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.046648 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030118 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012924 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012353 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.010809 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010702 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.045709 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010301 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009835 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.009885 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.010809 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010702 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.028653 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.027190 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012474 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.045709 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.009885 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.046648 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.030118 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.012924 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012353 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010301 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.009835 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.042576 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.012835 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.012835 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.018152 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014443 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012850 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.035681 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.015943 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.018152 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.014443 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010662 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.012850 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.035681 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.015943 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010662 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.012711 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.012711 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.036020 | | 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.028321 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.014398 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035344 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.018945 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.012856 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.028296 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.023479 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010539 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.047576 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.023347 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.036020 | | 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.028321 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010539 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.028296 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.023479 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.014398 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.047576 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.023347 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.035344 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.018945 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.012856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.009744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6079 % Double Excitation Contribution : 5.3921 % ||T1||/||T2|| : 4.1888 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 | | -0.686801 | | 3 2 | 1 1 | 10 | | 0.686801 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.012000 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.012000 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017682 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.013469 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011185 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017682 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.011185 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.025583 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.014199 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.039031 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.015661 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017682 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.011185 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.013469 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017682 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011185 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.018257 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.018257 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.018257 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.018257 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.041936 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.010262 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.025583 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.039031 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.014199 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.015661 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041936 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.010262 | | 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.009673 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.027808 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027677 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.009673 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012545 | | 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.009673 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.041906 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009703 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030308 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012603 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012652 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.011066 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009812 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011066 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041906 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010577 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009805 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.011066 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.010130 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009812 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011066 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.027808 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.027677 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.009673 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.012545 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.041906 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.010130 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.041906 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.030308 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.012603 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.012652 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010577 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.009805 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.009703 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010577 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010577 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.017344 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014226 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.014206 | | 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.009312 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.040818 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.017094 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.017344 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.014226 | | 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.009471 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010427 | | 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.009443 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.009471 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.014206 | | 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.009312 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.040818 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.017094 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010427 | | 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.009443 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.009471 | | 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.009471 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013541 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013541 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.027048 | | 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.017188 | | 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009735 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.016723 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035113 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.017857 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.010682 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.027048 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.022042 | | 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.012491 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010460 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.039967 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.017857 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.027048 | | 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | 0.017188 | | 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.012491 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010460 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.027048 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.022042 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.016723 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.039967 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.017857 | | 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | -0.009735 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.035113 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.017857 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | -0.010682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.194533 Printed all double excitations greater than 0.009288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1599 % Double Excitation Contribution : 98.8401 % ||T1||/||T2|| : 0.1083 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 | | 0.031461 | | 3 2 | 1 1 | 10 | | 0.031461 | | 4 1 | 1 3 | 7 | | -0.090531 | | 8 5 | 1 2 | 27 | | 0.034242 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.434683 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.839407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.021540 Printed all double excitations greater than 0.198837 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= 0.831509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827292 22.511761 2 0.831561 22.627938 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.494357689294546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0707 % Double Excitation Contribution : 5.9293 % ||T1||/||T2|| : 3.9831 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 | | 0.684784 | | 3 2 | 1 1 | 10 | | 0.684784 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | 379 | -0.015450 | | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011452 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011452 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017068 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.014546 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010918 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.014130 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023357 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.013421 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.034126 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.014980 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.014130 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014546 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017068 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.010918 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017262 | | 4 1 2 2 | 1 4 1 1 | 22 25 | 1294 | -0.025699 | | 4 1 2 2 | 2 4 1 1 | 23 25 | 1295 | -0.011362 | | 4 1 2 2 | 1 5 1 1 | 22 26 | 1347 | -0.011362 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017262 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.041500 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.009999 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.023357 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.034126 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.013421 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.014980 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041500 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.009999 | | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.011157 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.028635 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027170 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012473 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.046620 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030100 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012921 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012349 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.010809 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010699 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.045681 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010298 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009835 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.009882 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.010809 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010699 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.028635 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.027170 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012473 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.045681 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.009882 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.046620 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.030100 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.012921 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012349 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010298 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.009835 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.042541 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.012835 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.012835 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.018146 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014441 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012842 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.035655 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.015935 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.018146 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.014441 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010660 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.012842 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.035655 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.015935 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010660 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.012712 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.012712 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.036008 | | 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.028315 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.014391 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035334 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.018946 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.012855 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.028287 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.023478 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010535 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.047560 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.023345 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.036008 | | 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.028315 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010535 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.028287 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.023478 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.014391 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.047560 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.023345 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.035334 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.018946 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.012855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.193980 Printed all double excitations greater than 0.009740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6139 % Double Excitation Contribution : 5.3861 % ||T1||/||T2|| : 4.1912 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 | | -0.686822 | | 3 2 | 1 1 | 10 | | 0.686822 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.012001 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.012001 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017679 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.013456 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011183 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017679 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.011183 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.025572 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.014195 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.038984 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.015649 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017679 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.011183 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.013456 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017679 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011183 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.018253 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.018253 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.018253 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.018253 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.041899 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.010259 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.025572 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.038984 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.014195 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.015649 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041899 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.010259 | | 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.009670 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.027788 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027655 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.009670 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012544 | | 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.009670 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.041878 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009705 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030287 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012601 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012646 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.011064 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009810 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011064 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041878 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010574 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009806 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.011064 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.010127 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009810 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011064 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.027788 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.027655 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.009670 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.012544 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.041878 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.010127 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.041878 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.030287 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.012601 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.012646 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010574 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.009806 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.009705 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010574 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010574 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.017336 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014224 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.014198 | | 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.009308 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.040771 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.017081 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.017336 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.014224 | | 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.009469 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010424 | | 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.009441 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.009469 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.014198 | | 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.009308 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.040771 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.017081 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010424 | | 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.009441 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.009469 | | 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.009469 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013542 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013542 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.027020 | | 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.017181 | | 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009734 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.016712 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035098 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.017855 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.010680 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.027020 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.022031 | | 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.012491 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010455 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.039948 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.017855 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.027020 | | 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | 0.017181 | | 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.012491 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010455 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.027020 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.022031 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.016712 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.039948 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.017855 | | 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | -0.009734 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.035098 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.017855 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | -0.010680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.194539 Printed all double excitations greater than 0.009283 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827302 22.512033 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.498617127271558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0707 % Double Excitation Contribution : 5.9293 % ||T1||/||T2|| : 3.9831 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 | | 0.684784 | | 3 2 | 1 1 | 10 | | 0.684784 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | 379 | -0.015450 | | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011452 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011452 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017068 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.014546 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010918 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.014130 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023357 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.013421 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.034126 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.014980 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.014130 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014546 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017068 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.010918 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017262 | | 4 1 2 2 | 1 4 1 1 | 22 25 | 1294 | -0.025699 | | 4 1 2 2 | 2 4 1 1 | 23 25 | 1295 | -0.011362 | | 4 1 2 2 | 1 5 1 1 | 22 26 | 1347 | -0.011362 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017262 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.041500 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.009999 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.023357 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.034126 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.013421 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.014980 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041500 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.009999 | | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.011157 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.028635 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027170 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012473 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.046620 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030100 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012921 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012349 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.010809 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010699 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.045681 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010298 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009835 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.009882 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.010809 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010699 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.028635 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.027170 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012473 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.045681 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.009882 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.046620 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.030100 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.012921 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012349 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010298 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.009835 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.042541 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.012835 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.012835 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.018146 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014441 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012842 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.035655 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.015935 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.018146 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.014441 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010660 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.012842 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.035655 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.015935 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010660 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.012712 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.012712 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.036008 | | 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.028315 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.014391 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035334 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.018946 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.012855 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.028287 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.023478 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010535 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.047560 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.023345 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.036008 | | 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.028315 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010535 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.028287 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.023478 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.014391 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.047560 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.023345 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.035334 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.018946 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.012855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.193980 Printed all double excitations greater than 0.009740 ******************************************************************************* -------------------------- 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= 0.932766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8149881211 22.1769548889 2 0.8212744579 22.3480148167 3 0.8320332997 22.6407777923 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.510931010547068 @@ 4 2 -108.504644673677888 @@ 4 3 -108.493885831960696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4988 % Double Excitation Contribution (+/-): 0.2315 % / 1.2697 % ||T1||/||T2|| : 8.1002 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 | | 0.700441 | | 3 2 | 1 1 | 10 | | 0.700441 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005756 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005756 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007143 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006338 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005141 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008999 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005666 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005397 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.012004 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006929 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017908 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007404 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005141 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008999 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005666 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006338 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007143 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.009426 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.009896 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.009426 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014486 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.022039 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005139 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005397 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.012004 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017908 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006929 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007404 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014486 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.022039 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005139 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007291 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.014812 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011739 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014170 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004906 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004929 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006481 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018984 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005461 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010268 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015634 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005241 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006698 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006376 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005307 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005711 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005730 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018534 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005314 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005110 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006783 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005072 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005307 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005711 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005730 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007291 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014812 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.011739 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014170 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.004906 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004929 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006481 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018534 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005072 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.018984 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010268 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.015634 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005241 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.006698 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006376 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005314 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005110 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005461 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006783 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.009958 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007254 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.007105 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019495 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008220 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.009958 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.007254 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005928 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.007105 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019495 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008220 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005928 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006582 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006582 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.020992 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009936 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.010559 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.009690 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011768 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005467 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.006082 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.008644 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005906 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.023172 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.009318 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.020992 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.010559 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.008644 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005906 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.009690 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.009936 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.023172 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009318 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.011768 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005467 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.004901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2801 % Double Excitation Contribution (+/-): 0.7597 % / 97.9602 % ||T1||/||T2|| : 0.1139 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 | | 0.079876 | | 3 2 | 1 1 | 10 | | -0.079876 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.422775 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.834994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.022628 Printed all double excitations greater than 0.198716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1884 % Double Excitation Contribution (+/-): 0.2564 % / 1.5552 % ||T1||/||T2|| : 7.3620 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 | | -0.699695 | | 3 2 | 1 1 | 10 | | 0.699695 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008149 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.006043 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.006043 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007413 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006733 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007413 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.006139 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.013211 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007250 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.019206 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007953 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007413 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006733 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007413 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.014117 | | 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.006107 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.006107 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006567 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.016961 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.022566 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.006139 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.013211 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.019206 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.007250 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.007953 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.016961 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.022566 | | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.011590 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007193 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.015062 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011461 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014080 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006416 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.021367 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005530 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010076 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015658 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006662 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006483 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005669 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005758 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005669 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005837 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.020408 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005398 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005669 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007876 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005758 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005669 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005837 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.007193 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.015062 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011461 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014080 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.006416 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.020408 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.021367 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.010076 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.015658 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.006662 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.006483 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005398 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005530 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.007876 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005398 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005398 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.023329 | | 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | -0.007453 | | 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | -0.007453 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.009745 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007442 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.006779 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.019891 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.008575 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.009745 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.007442 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.006065 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006779 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019891 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008575 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.006065 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006796 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.006796 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.024748 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.011846 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.016158 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.008580 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011829 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005780 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.007048 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006758 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.006088 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.026251 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.011677 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.024748 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.016158 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.006758 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.006088 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.008580 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.011846 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.026251 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.011677 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.011829 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005780 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.007048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.005384 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= 0.832033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.815263 22.184429 2 0.824379 22.432503 3 0.832333 22.648927 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= 0.832333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.815262 22.184420 2 0.824370 22.432260 3 0.832332 22.648917 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.493586734548131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5125 % Double Excitation Contribution (+/-): 0.2297 % / 1.2578 % ||T1||/||T2|| : 8.1381 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 | | 0.700488 | | 3 2 | 1 1 | 10 | | 0.700488 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005758 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005758 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007134 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006297 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005135 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008987 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005660 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005387 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011980 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006922 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017771 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007367 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005135 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008987 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005660 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006297 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007134 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.009406 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.009878 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.009406 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014347 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021879 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005103 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005387 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011980 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017771 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006922 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007367 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014347 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.021879 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005103 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007267 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.014750 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011679 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014114 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004896 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004927 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006479 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018908 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005464 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010221 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015583 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005226 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006689 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006363 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005300 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005704 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005728 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018453 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005306 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005112 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006774 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005063 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005300 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005704 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005728 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007267 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014750 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.011679 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014114 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.004896 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004927 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006479 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018453 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005063 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.018908 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010221 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.015583 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005226 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.006689 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006363 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005306 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005112 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005464 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006774 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.009901 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007236 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.007093 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019343 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008177 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.009901 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.007236 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005924 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.007093 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019343 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008177 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005924 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006586 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006586 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.020685 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009886 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.010481 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.009617 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011766 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005474 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.006065 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.008581 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005886 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.023052 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.009308 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.020685 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.010481 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.008581 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005886 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.009617 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.009886 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.023052 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009308 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.011766 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005474 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.004878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1025 % Double Excitation Contribution (+/-): 0.7542 % / 97.1432 % ||T1||/||T2|| : 0.1466 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 | | 0.102379 | | 3 2 | 1 1 | 10 | | -0.102379 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.423752 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.829892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.029000 Printed all double excitations greater than 0.197886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1545 % Double Excitation Contribution (+/-): 0.2548 % / 1.5907 % ||T1||/||T2|| : 7.2928 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 | | -0.699574 | | 3 2 | 1 1 | 10 | | 0.699574 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.030116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027170 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= 0.824370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.815282 22.184948 2 0.824607 22.438694 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= 0.824607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.815282 22.184940 2 0.824600 22.438506 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.501319170808969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5131 % Double Excitation Contribution (+/-): 0.2296 % / 1.2573 % ||T1||/||T2|| : 8.1396 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 | | 0.700490 | | 3 2 | 1 1 | 10 | | 0.700490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005758 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005758 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007133 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006293 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005135 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008987 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005659 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005386 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011977 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006920 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017763 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007364 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005135 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008987 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005659 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006293 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007133 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.009406 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.009877 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.009406 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014343 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021875 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005104 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005386 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011977 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017763 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006920 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007364 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014343 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.021875 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005104 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007265 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.014745 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011674 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014109 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004895 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004927 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006478 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018902 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005464 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010217 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015578 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005226 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006689 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006361 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005300 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005703 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005728 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018448 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005306 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005111 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006772 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005062 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005300 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005703 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005728 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007265 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014745 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.011674 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014109 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.004895 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004927 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006478 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018448 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005062 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.018902 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010217 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.015578 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005226 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.006689 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006361 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005306 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005111 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005464 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006772 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.009901 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007237 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.007091 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019337 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008175 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.009901 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.007237 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005923 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.007091 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019337 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008175 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005923 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006585 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006585 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.020680 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009886 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.010480 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.009618 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011768 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005473 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.006064 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.008582 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005886 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.023049 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.009307 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.020680 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.010480 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.008582 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005886 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.009618 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.009886 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.023049 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009307 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.011768 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005473 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.004878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1953 % Double Excitation Contribution (+/-): 0.7537 % / 97.0510 % ||T1||/||T2|| : 0.1498 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 | | 0.104614 | | 3 2 | 1 1 | 10 | | -0.104614 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.423732 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.829382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.029633 Printed all double excitations greater than 0.197793 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.815282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.815293 22.185244 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.510626402379813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5131 % Double Excitation Contribution (+/-): 0.2296 % / 1.2573 % ||T1||/||T2|| : 8.1396 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 | | 0.700490 | | 3 2 | 1 1 | 10 | | 0.700490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005758 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005758 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007133 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006293 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005135 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008987 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005659 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005386 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011977 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006920 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017763 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007364 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005135 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008987 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005659 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006293 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007133 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.009406 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.009877 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.009406 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014343 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021875 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005104 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005386 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011977 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017763 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006920 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007364 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014343 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.021875 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005104 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007265 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.014745 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011674 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014109 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004895 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004927 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006478 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018902 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005464 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010217 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015578 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005226 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006689 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006361 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005300 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005703 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005728 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018448 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005306 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005111 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006772 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005062 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005300 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005703 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005728 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007265 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014745 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.011674 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014109 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.004895 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004927 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006478 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018448 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005062 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.018902 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010217 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.015578 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005226 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.006689 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006361 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005306 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005111 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005464 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006772 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.009901 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007237 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.007091 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019337 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008175 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.009901 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.007237 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005923 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.007091 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019337 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008175 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005923 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006585 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006585 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.020680 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009886 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.010480 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.009618 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011768 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005473 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.006064 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.008582 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005886 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.023049 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.009307 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.020680 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.010480 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.008582 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005886 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.009618 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.009886 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.023049 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009307 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.011768 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005473 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.004878 ******************************************************************************* -------------------------- 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= 0.725508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5054331057 13.7535344307 2 0.6559807069 17.8501430485 3 0.7206033459 19.6086145080 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.820486025948114 @@ 5 2 -108.669938424761781 @@ 5 3 -108.605315785721970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0285 % Double Excitation Contribution : 3.9715 % ||T1||/||T2|| : 4.9172 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 | | -0.679177 | | 7 3 | 1 1 | 51 | | 0.679177 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073868 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0409 % Double Excitation Contribution : 4.9591 % ||T1||/||T2|| : 4.3778 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 | | 0.443451 | | 5 1 | 1 3 | 29 | | 0.253242 | | 6 2 | 1 1 | 43 | | 0.577746 | | 7 3 | 1 1 | 51 | | 0.577746 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.047553 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063266 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.063266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194978 Printed all double excitations greater than 0.044538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6043 % Double Excitation Contribution : 7.3957 % ||T1||/||T2|| : 3.5386 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 | | 0.905643 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.060942 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.076635 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.070603 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.094397 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.094397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.192462 Printed all double excitations greater than 0.054390 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= 0.720603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505451 13.754022 2 0.656001 17.850699 3 0.720604 19.608628 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.605315301196072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0293 % Double Excitation Contribution : 3.9707 % ||T1||/||T2|| : 4.9178 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 | | -0.679180 | | 7 3 | 1 1 | 51 | | 0.679180 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073853 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.039853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0409 % Double Excitation Contribution : 4.9591 % ||T1||/||T2|| : 4.3778 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 | | 0.443438 | | 5 1 | 1 3 | 29 | | 0.253309 | | 6 2 | 1 1 | 43 | | 0.577736 | | 7 3 | 1 1 | 51 | | 0.577736 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.047551 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063266 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.063266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194978 Printed all double excitations greater than 0.044538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6043 % Double Excitation Contribution : 7.3957 % ||T1||/||T2|| : 3.5386 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 | | 0.905619 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.060940 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.076633 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.070601 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.094397 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.094397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.192462 Printed all double excitations greater than 0.054390 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= 0.656001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505678 13.760192 2 0.656297 17.858748 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= 0.656297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505677 13.760166 2 0.656296 17.858716 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.669623374860166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0433 % Double Excitation Contribution : 3.9567 % ||T1||/||T2|| : 4.9268 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 | | -0.679224 | | 7 3 | 1 1 | 51 | | 0.679224 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073524 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0577 % Double Excitation Contribution : 4.9423 % ||T1||/||T2|| : 4.3856 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 | | 0.444621 | | 5 1 | 1 3 | 29 | | 0.254095 | | 6 2 | 1 1 | 43 | | 0.577179 | | 7 3 | 1 1 | 51 | | 0.577179 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.047496 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.062887 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044462 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506172 13.773637 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506170 13.773598 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.819748706883118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0740 % Double Excitation Contribution : 3.9260 % ||T1||/||T2|| : 4.9468 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 | | -0.679318 | | 7 3 | 1 1 | 51 | | 0.679318 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.072801 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.072801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039628 ******************************************************************************* -------------------------- 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= 0.674904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4148957052 11.2898864410 2 0.4572858022 12.4433796571 3 0.6715475789 18.2737391847 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.911023426424663 @@ 5 2 -108.868633329423915 @@ 5 3 -108.654371552712888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3576 % Double Excitation Contribution (+/-): 0.1566 % / 0.4857 % ||T1||/||T2|| : 12.4369 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 | | 0.676107 | | 7 3 | 1 1 | 51 | | 0.676107 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003491 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003793 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003793 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003491 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009830 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003317 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004564 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006297 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003582 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004036 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004108 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005698 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003978 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012892 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003265 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003997 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007423 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003455 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004665 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003297 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003213 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004036 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004564 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003997 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007423 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004108 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005698 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003978 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003455 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004665 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003297 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009830 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.007393 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004106 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004320 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003516 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009927 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003317 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003503 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012892 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003265 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003213 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006297 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003582 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003864 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004574 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003864 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004574 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003267 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010542 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003396 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010542 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003396 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003790 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003790 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009025 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005741 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004902 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004449 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004144 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003447 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003475 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003923 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005205 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009025 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004825 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003996 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008959 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003377 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005019 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003220 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004806 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009438 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003822 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010881 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003774 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007727 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003996 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005445 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010881 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003774 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003267 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010542 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003396 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010542 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003396 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003790 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003790 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005741 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004902 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004449 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004144 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003447 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003475 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003923 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009025 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005205 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.009025 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010881 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003774 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004825 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007727 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010881 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003996 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003996 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008959 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003377 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005019 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003220 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004806 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009438 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003822 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003774 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005445 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004036 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004036 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009927 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.007393 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004106 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004320 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003516 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3254 % Double Excitation Contribution (+/-): 0.1212 % / 0.5535 % ||T1||/||T2|| : 12.1338 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 | | -0.682385 | | 7 3 | 1 1 | 51 | | 0.682385 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003884 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003884 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012810 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004422 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004384 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005429 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.010061 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005086 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005082 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005796 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003953 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003461 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003966 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003331 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004393 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007066 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004301 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013039 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004152 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006913 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003846 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004340 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003405 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004477 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003473 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003966 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003331 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004384 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005429 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004152 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006913 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003461 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004393 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.007066 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.004301 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003846 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004340 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003405 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007487 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.010061 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003391 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005086 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005082 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004477 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003473 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004223 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012810 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003687 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004422 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013039 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005796 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003953 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004180 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004180 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003376 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010749 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003588 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005376 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003298 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003784 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005534 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005058 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004649 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004269 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003488 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003599 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003860 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005299 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008965 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004776 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006308 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003645 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003967 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003578 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009619 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003605 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005221 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004808 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009682 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003851 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010687 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003684 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003931 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005356 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003376 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005376 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003298 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010749 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003588 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003784 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005534 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005058 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004649 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004269 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003488 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003599 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003860 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005299 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008965 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003931 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004776 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006308 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003645 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010687 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003967 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003578 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009619 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003605 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005221 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004808 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009682 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003851 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003684 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005356 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004609 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006214 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003552 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005752 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004475 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004950 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004089 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006970 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003575 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004609 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006214 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003552 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005752 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007487 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004475 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004223 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003687 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003575 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003391 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004950 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004089 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.003285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5236 % Double Excitation Contribution (+/-): 0.2732 % / 1.2031 % ||T1||/||T2|| : 8.1691 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 | | 0.386793 | | 1 5 | 2 2 | 73 | | -0.239045 | | 5 1 | 1 3 | 29 | | 0.865622 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034601 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034601 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.026237 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.026237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024301 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= 0.671548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414899 11.289986 2 0.457291 12.443533 3 0.671545 18.273676 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.654373856818793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3576 % Double Excitation Contribution (+/-): 0.1566 % / 0.4857 % ||T1||/||T2|| : 12.4369 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 | | 0.676107 | | 7 3 | 1 1 | 51 | | 0.676107 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003492 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003793 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003793 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003492 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009830 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003317 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004564 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006297 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003582 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004036 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004108 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005698 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003978 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012892 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003265 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003997 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007423 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003455 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004665 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003297 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003213 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004036 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004564 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003997 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007423 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004108 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005698 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003978 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003455 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004665 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003297 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009830 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.007393 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004106 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004320 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003516 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009927 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003317 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003503 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012892 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003265 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003213 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006297 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003582 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003864 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004574 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003864 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004574 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003267 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010542 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003396 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010542 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003396 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003790 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003790 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009024 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005741 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004902 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004449 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004144 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003447 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003475 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003923 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005205 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009024 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004825 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003996 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008959 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003377 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005019 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003220 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004806 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009438 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003822 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010881 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003774 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007727 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003996 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005445 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010881 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003774 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003267 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010542 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003396 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010542 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003396 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003790 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003790 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005741 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004902 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004449 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004144 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003447 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003475 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003923 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009024 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005205 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.009024 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010881 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003774 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004825 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007727 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010881 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003996 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003996 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008959 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003377 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005019 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003220 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004806 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009438 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003822 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003774 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005445 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004036 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004036 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009927 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.007393 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004106 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004320 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003516 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3254 % Double Excitation Contribution (+/-): 0.1212 % / 0.5535 % ||T1||/||T2|| : 12.1338 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 | | -0.682385 | | 7 3 | 1 1 | 51 | | 0.682385 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003884 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003884 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012810 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004422 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004384 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005429 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.010061 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005086 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005082 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005796 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003953 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003461 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003966 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003331 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004393 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007066 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004301 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013039 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004152 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006913 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003846 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004340 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003405 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004477 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003473 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003966 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003331 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004384 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005429 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004152 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006913 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003461 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004393 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.007066 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.004301 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003846 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004340 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003405 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007487 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.010061 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003391 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005086 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005082 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004477 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003473 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004223 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012810 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003687 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004422 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013039 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005796 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003953 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004180 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004180 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003376 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010749 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003588 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005376 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003298 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003784 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005534 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005058 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004649 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004269 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003488 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003599 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003860 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005299 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008965 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004776 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006308 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003645 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003967 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003578 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009619 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003605 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005221 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004808 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009682 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003851 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010687 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003684 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003931 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005356 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003376 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005376 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003298 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010749 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003588 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003784 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005534 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005058 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004649 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004269 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003488 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003599 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003860 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005299 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008965 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003931 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004776 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006308 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003645 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010687 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003967 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003578 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009619 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003605 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005221 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004808 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009682 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003851 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003684 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005356 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004609 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006214 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003552 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005752 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004475 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004950 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004089 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006970 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003575 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004609 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006214 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003552 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005752 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007487 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004475 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004223 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003687 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003575 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003391 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004950 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004089 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.003285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5236 % Double Excitation Contribution (+/-): 0.2732 % / 1.2031 % ||T1||/||T2|| : 8.1691 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 | | 0.386793 | | 1 5 | 2 2 | 73 | | -0.239045 | | 5 1 | 1 3 | 29 | | 0.865622 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034601 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034601 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.026237 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.026237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024301 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= 0.457291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415223 11.298785 2 0.457730 12.455477 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= 0.457730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415222 11.298774 2 0.457730 12.455459 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.868189429999049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3612 % Double Excitation Contribution (+/-): 0.1559 % / 0.4829 % ||T1||/||T2|| : 12.4717 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 | | 0.676056 | | 7 3 | 1 1 | 51 | | 0.676056 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003488 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003787 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003787 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003488 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009752 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003305 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004550 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006277 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003572 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004027 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004051 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005637 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003965 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012807 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003253 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003970 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007386 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003437 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004647 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003292 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003213 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004027 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004550 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003970 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007386 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004051 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005637 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003965 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003437 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004647 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003292 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009752 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.007360 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004101 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004312 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003511 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009919 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003305 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003510 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012807 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003253 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003213 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006277 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003572 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003860 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004574 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003860 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004574 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003267 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010518 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003395 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010518 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003395 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003786 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003786 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008996 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005714 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004885 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004442 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004138 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003441 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003473 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003918 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005173 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008996 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004822 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003993 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008899 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003358 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004996 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003209 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004783 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009406 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003811 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010860 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003769 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007714 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003993 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005438 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010860 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003769 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003267 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010518 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003395 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010518 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003395 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003786 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003786 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005714 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004885 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004442 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004138 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003441 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003473 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003918 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008996 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005173 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008996 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010860 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003769 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004822 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007714 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010860 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003993 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003993 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008899 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003358 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004996 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003209 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004783 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009406 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003811 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003769 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005438 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004027 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004027 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009919 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.007360 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004101 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004312 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003511 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3290 % Double Excitation Contribution (+/-): 0.1203 % / 0.5507 % ||T1||/||T2|| : 12.1665 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 | | -0.682372 | | 7 3 | 1 1 | 51 | | 0.682372 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003880 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003880 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012813 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004434 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004350 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005412 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.010025 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005086 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005076 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005771 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003944 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003459 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003957 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003329 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004332 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007003 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004291 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012948 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004127 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006880 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003828 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004318 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003402 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004472 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003468 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003957 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003329 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004350 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005412 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004127 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006880 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003459 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004332 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.007003 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.004291 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003828 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004318 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003402 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007408 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.010025 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003389 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005086 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005076 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004472 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003468 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004203 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012813 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003675 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004434 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012948 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005771 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003944 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004180 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004180 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003376 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010724 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003587 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005365 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003298 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003779 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005510 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005042 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004642 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004264 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003483 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003598 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003856 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005269 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008933 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004774 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006300 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003639 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003964 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003534 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009560 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003588 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005201 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004785 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009650 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003840 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010660 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003677 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003927 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005348 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003376 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005365 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003298 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010724 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003587 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003779 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005510 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005042 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004642 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004264 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003483 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003598 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003856 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005269 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008933 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003927 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004774 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006300 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003639 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010660 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003964 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003534 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009560 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003588 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005201 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004785 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009650 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003840 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003677 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005348 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004600 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006200 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003541 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005729 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004452 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004949 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004077 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006953 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003562 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004600 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006200 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003541 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005729 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007408 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004452 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004203 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003675 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003562 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003389 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004949 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004077 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.003277 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415284 11.300444 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.910635455676072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3618 % Double Excitation Contribution (+/-): 0.1557 % / 0.4825 % ||T1||/||T2|| : 12.4779 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 | | 0.676058 | | 7 3 | 1 1 | 51 | | 0.676058 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003487 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003786 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003786 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003487 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009738 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003303 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004549 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006271 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003570 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004025 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004043 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005628 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003964 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012794 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003251 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003966 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007380 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003431 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004640 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003292 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003215 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004025 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004549 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003966 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007380 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004043 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005628 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003964 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003431 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004640 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003292 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009738 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.007348 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004100 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004310 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003509 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009916 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003303 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003512 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012794 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003251 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003215 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006271 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003570 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003857 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004574 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003857 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004574 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003267 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010514 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003395 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010514 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003395 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003785 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003785 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008992 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005710 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004883 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004441 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004136 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003440 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003473 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003917 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005169 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008992 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004821 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003993 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008893 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003354 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004995 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003208 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004779 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009403 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003809 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010856 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003768 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007710 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003993 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005437 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010856 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003768 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003267 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010514 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003395 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010514 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003395 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003785 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003785 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005710 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004883 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004441 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004136 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003440 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003473 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003917 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008992 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005169 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008992 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010856 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003768 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004821 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007710 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010856 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003993 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003993 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008893 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003354 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004995 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003208 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004779 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009403 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003809 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003768 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005437 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004025 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004025 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009916 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.007348 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004100 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004310 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003509 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003195 ******************************************************************************* -------------------------- 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= 0.827717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4344406590 11.8217316886 2 0.8183557501 22.2685927377 3 0.8251584962 22.4537048745 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.891478472608370 @@ 6 2 -108.507563381466213 @@ 6 3 -108.500760635403424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0366 % Double Excitation Contribution : 6.9634 % ||T1||/||T2|| : 3.6552 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 | | 0.944392 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.151151 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097367 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.054807 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.054705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.192911 Printed all double excitations greater than 0.052777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6550 % Double Excitation Contribution : 6.3450 % ||T1||/||T2|| : 3.8419 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 | | 0.942062 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059679 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059832 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055494 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077429 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.062658 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.067496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1434 % Double Excitation Contribution : 8.8566 % ||T1||/||T2|| : 3.2080 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 | | 0.922553 | | 5 2 | 1 1 | 25 | | 0.196374 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.107034 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.115699 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.072888 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061683 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.063153 | | 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.068301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190938 Printed all double excitations greater than 0.059520 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= 0.825158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434442 11.821766 2 0.818362 22.268754 3 0.825159 22.453728 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.500759784410803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0366 % Double Excitation Contribution : 6.9634 % ||T1||/||T2|| : 3.6552 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 | | 0.944393 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.151151 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097367 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.054807 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.054705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.192911 Printed all double excitations greater than 0.052777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6548 % Double Excitation Contribution : 6.3452 % ||T1||/||T2|| : 3.8419 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 | | 0.942043 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059680 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059830 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055493 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077427 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.062659 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.067495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1435 % Double Excitation Contribution : 8.8565 % ||T1||/||T2|| : 3.2080 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 | | 0.922546 | | 5 2 | 1 1 | 25 | | 0.196407 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.107033 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.115698 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.072887 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061682 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.063153 | | 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.068301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190938 Printed all double excitations greater than 0.059520 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= 0.818362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434451 11.822019 2 0.818385 22.269397 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.507533816399928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0404 % Double Excitation Contribution : 6.9596 % ||T1||/||T2|| : 3.6563 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 | | 0.944413 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.151105 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097327 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.054797 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.054697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.192915 Printed all double excitations greater than 0.052762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6588 % Double Excitation Contribution : 6.3412 % ||T1||/||T2|| : 3.8432 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 | | 0.942060 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059655 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059802 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055464 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077398 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.062627 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.067465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193555 Printed all double excitations greater than 0.050364 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434815 11.831911 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434815 11.831906 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.891104569385419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2133 % Double Excitation Contribution : 6.7867 % ||T1||/||T2|| : 3.7060 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 | | 0.945338 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.148676 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.095567 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.054295 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.053823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193094 Printed all double excitations greater than 0.052102 ******************************************************************************* -------------------------- 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= 0.824725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3813334583 10.3766112458 2 0.8001943608 21.7743961933 3 0.8197107818 22.3054650255 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.944585673317576 @@ 6 2 -108.525724770853500 @@ 6 3 -108.506208349781730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5474 % Double Excitation Contribution (+/-): 0.2780 % / 1.1745 % ||T1||/||T2|| : 8.2368 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 | | 0.966339 | | 6 1 | 2 3 | 18 | | -0.216288 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029946 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.054047 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024320 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.029891 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2292 % Double Excitation Contribution (+/-): 0.2995 % / 1.4712 % ||T1||/||T2|| : 7.4480 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 | | 0.603278 | | 5 2 | 1 1 | 25 | | 0.748331 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.036776 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.032993 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.027408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2954 % Double Excitation Contribution (+/-): 0.3061 % / 2.3985 % ||T1||/||T2|| : 5.9978 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 | | -0.736883 | | 5 2 | 1 1 | 25 | | 0.637233 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.040111 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | -0.040719 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | -0.046142 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.042646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032891 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= 0.819711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381331 10.376545 2 0.800193 21.774360 3 0.819705 22.305316 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.506213841359056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5474 % Double Excitation Contribution (+/-): 0.2780 % / 1.1745 % ||T1||/||T2|| : 8.2367 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 | | 0.966339 | | 6 1 | 2 3 | 18 | | -0.216286 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029946 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.054047 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024321 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.029891 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2290 % Double Excitation Contribution (+/-): 0.2995 % / 1.4715 % ||T1||/||T2|| : 7.4475 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 | | 0.603520 | | 5 2 | 1 1 | 25 | | 0.748125 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.036789 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.033008 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.027400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2956 % Double Excitation Contribution (+/-): 0.3061 % / 2.3983 % ||T1||/||T2|| : 5.9981 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 | | -0.736681 | | 5 2 | 1 1 | 25 | | 0.637479 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.040111 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | -0.040707 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | -0.046130 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.042639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032890 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= 0.800193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381359 10.377295 2 0.800239 21.775612 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.525680086666569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5492 % Double Excitation Contribution (+/-): 0.2776 % / 1.1732 % ||T1||/||T2|| : 8.2418 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 | | 0.966351 | | 6 1 | 2 3 | 18 | | -0.216280 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029922 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.054003 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024311 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.029857 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2321 % Double Excitation Contribution (+/-): 0.2989 % / 1.4690 % ||T1||/||T2|| : 7.4541 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 | | 0.603576 | | 5 2 | 1 1 | 25 | | 0.748113 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.036753 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.032972 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.027369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.026593 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381815 10.389726 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381816 10.389729 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 -108.944103591516097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5823 % Double Excitation Contribution (+/-): 0.2719 % / 1.1458 % ||T1||/||T2|| : 8.3388 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 | | 0.966568 | | 6 1 | 2 3 | 18 | | -0.216084 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029490 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.053048 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024065 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.029292 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.023977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023814 ******************************************************************************* -------------------------- 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= 0.827717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4344406590 11.8217316886 2 0.8183557501 22.2685927377 3 0.8251584962 22.4537048745 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.891478472608384 @@ 7 2 -108.507563381466227 @@ 7 3 -108.500760635403438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0366 % Double Excitation Contribution : 6.9634 % ||T1||/||T2|| : 3.6552 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 | | 0.944392 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097367 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.151151 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.054807 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.054705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.192911 Printed all double excitations greater than 0.052777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6550 % Double Excitation Contribution : 6.3450 % ||T1||/||T2|| : 3.8419 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 | | 0.942062 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059679 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.062658 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.067496 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055494 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059832 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1434 % Double Excitation Contribution : 8.8566 % ||T1||/||T2|| : 3.2080 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 | | 0.922553 | | 5 3 | 1 1 | 28 | | 0.196374 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.115699 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.107034 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.072888 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061683 | | 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.068301 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.063153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190938 Printed all double excitations greater than 0.059520 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= 0.825158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434442 11.821766 2 0.818362 22.268754 3 0.825159 22.453728 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.500759784410818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0366 % Double Excitation Contribution : 6.9634 % ||T1||/||T2|| : 3.6552 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 | | 0.944393 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097367 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.151151 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.054807 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.054705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.192911 Printed all double excitations greater than 0.052777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6548 % Double Excitation Contribution : 6.3452 % ||T1||/||T2|| : 3.8419 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 | | 0.942043 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059680 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.062659 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.067495 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055493 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059830 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1435 % Double Excitation Contribution : 8.8565 % ||T1||/||T2|| : 3.2080 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 | | 0.922546 | | 5 3 | 1 1 | 28 | | 0.196407 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.115698 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.107033 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.072887 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061682 | | 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.068301 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.063153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190938 Printed all double excitations greater than 0.059520 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= 0.818362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434451 11.822019 2 0.818385 22.269397 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.507533816399942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0404 % Double Excitation Contribution : 6.9596 % ||T1||/||T2|| : 3.6563 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 | | 0.944413 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097327 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.151105 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.054797 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.054697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.192915 Printed all double excitations greater than 0.052762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6588 % Double Excitation Contribution : 6.3412 % ||T1||/||T2|| : 3.8432 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 | | 0.942060 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059655 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.062627 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.067465 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055464 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059802 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193555 Printed all double excitations greater than 0.050364 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434815 11.831911 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434815 11.831906 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.891104569385419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2133 % Double Excitation Contribution : 6.7867 % ||T1||/||T2|| : 3.7060 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 | | 0.945338 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.095567 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.148676 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.054295 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.053823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193094 Printed all double excitations greater than 0.052102 ******************************************************************************* -------------------------- 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= 0.824725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3813334583 10.3766112458 2 0.8001943608 21.7743961933 3 0.8197107818 22.3054650255 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.944585673317576 @@ 7 2 -108.525724770853515 @@ 7 3 -108.506208349781730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5474 % Double Excitation Contribution (+/-): 0.2780 % / 1.1745 % ||T1||/||T2|| : 8.2368 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 | | 0.966339 | | 7 1 | 2 3 | 18 | | -0.216288 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.029891 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.054047 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029946 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024320 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2292 % Double Excitation Contribution (+/-): 0.2995 % / 1.4712 % ||T1||/||T2|| : 7.4480 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 | | 0.603278 | | 5 3 | 1 1 | 28 | | 0.748331 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.032993 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.036776 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.027408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2954 % Double Excitation Contribution (+/-): 0.3061 % / 2.3985 % ||T1||/||T2|| : 5.9978 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 | | -0.736883 | | 5 3 | 1 1 | 28 | | 0.637233 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.040111 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | -0.046142 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | -0.040719 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.042646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032891 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= 0.819711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381331 10.376545 2 0.800193 21.774360 3 0.819705 22.305316 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.506213841359070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5474 % Double Excitation Contribution (+/-): 0.2780 % / 1.1745 % ||T1||/||T2|| : 8.2367 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 | | 0.966339 | | 7 1 | 2 3 | 18 | | -0.216286 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.029891 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.054047 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029946 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024321 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2290 % Double Excitation Contribution (+/-): 0.2995 % / 1.4715 % ||T1||/||T2|| : 7.4475 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 | | 0.603520 | | 5 3 | 1 1 | 28 | | 0.748125 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.033008 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.036789 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.027400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2956 % Double Excitation Contribution (+/-): 0.3061 % / 2.3983 % ||T1||/||T2|| : 5.9981 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 | | -0.736681 | | 5 3 | 1 1 | 28 | | 0.637479 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.040111 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | -0.046130 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | -0.040707 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.042639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032890 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= 0.800193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381359 10.377295 2 0.800239 21.775612 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.525680086666569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5492 % Double Excitation Contribution (+/-): 0.2776 % / 1.1732 % ||T1||/||T2|| : 8.2418 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 | | 0.966351 | | 7 1 | 2 3 | 18 | | -0.216280 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.029857 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.054003 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029922 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024311 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2321 % Double Excitation Contribution (+/-): 0.2989 % / 1.4690 % ||T1||/||T2|| : 7.4541 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 | | 0.603576 | | 5 3 | 1 1 | 28 | | 0.748113 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.032972 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.036753 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.027369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.026593 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381815 10.389726 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381816 10.389729 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 -108.944103591516097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5823 % Double Excitation Contribution (+/-): 0.2719 % / 1.1458 % ||T1||/||T2|| : 8.3388 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 | | 0.966568 | | 7 1 | 2 3 | 18 | | -0.216084 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.029292 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.053048 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029490 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024065 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.023977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023814 ******************************************************************************* -------------------------- 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= 1.043008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4925331348 13.4025083662 2 0.5041433413 13.7184381558 3 1.0325885200 28.0981629487 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.833385996850737 @@ 8 2 -108.821775790356341 @@ 8 3 -108.293330611606578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4111 % Double Excitation Contribution : 2.5889 % ||T1||/||T2|| : 6.1340 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 | | -0.681045 | | 7 2 | 1 1 | 10 | | 0.681045 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007598 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.008693 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009903 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007598 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012121 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011625 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.012357 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013170 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009672 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020842 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009672 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013930 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012060 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007629 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012121 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011625 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020842 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009672 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.012357 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013170 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009672 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013930 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.008693 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009903 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012060 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007629 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008067 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008067 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006720 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021136 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007108 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021136 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007108 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006938 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.006938 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.007061 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010777 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010370 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009433 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008477 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007142 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007311 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007507 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018143 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.018143 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012489 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012489 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008043 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022021 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007500 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008043 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011470 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022021 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007500 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006720 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021136 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007108 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021136 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007108 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.006938 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006938 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018143 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.007061 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010777 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010370 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009433 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008477 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007142 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007311 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007507 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.018143 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012489 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012489 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022021 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008043 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022021 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007500 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008043 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007500 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011470 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012121 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010680 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010170 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009672 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008780 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006876 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006558 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.015814 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.011624 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.008876 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012894 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011709 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.007693 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006868 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.018499 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.010230 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011083 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013930 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016261 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017842 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009672 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013880 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.015814 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.011625 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.008876 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010680 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010170 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009672 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012121 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.018499 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017842 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009672 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006876 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011709 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.007693 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016261 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012894 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006868 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010230 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011083 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013930 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013880 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008780 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.006436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9457 % Double Excitation Contribution : 4.0543 % ||T1||/||T2|| : 4.8647 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 | | 0.678919 | | 7 2 | 1 1 | 10 | | 0.678919 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075861 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5926 % Double Excitation Contribution : 11.4074 % ||T1||/||T2|| : 2.7868 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 | | 0.651618 | | 7 2 | 2 1 | 11 | | 0.652042 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.077215 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.077252 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.072423 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.072464 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.087097 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.078173 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.072885 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.078117 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.087054 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.072842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.188247 Printed all double excitations greater than 0.067550 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.032589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492566 13.403409 2 0.504192 13.719750 3 1.032636 28.099467 Converged root to diff. -0.000048 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.293282687289633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4111 % Double Excitation Contribution : 2.5889 % ||T1||/||T2|| : 6.1340 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 | | -0.681045 | | 7 2 | 1 1 | 10 | | 0.681045 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007598 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.008693 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009903 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007598 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012121 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011625 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.012357 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013170 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009672 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020842 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009672 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013930 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012060 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007629 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012121 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011625 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020842 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009672 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.012357 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013170 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009672 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013930 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.008693 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009903 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012060 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007629 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008067 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008067 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006720 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021136 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007108 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021136 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007108 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006938 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.006938 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.007061 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010777 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010370 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009433 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008477 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007142 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007311 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007507 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018143 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.018143 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012489 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012489 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008043 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022021 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007500 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008043 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011470 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022021 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007500 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006720 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021136 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007108 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021136 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007108 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.006938 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006938 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018143 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.007061 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010777 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010370 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009433 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008477 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007142 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007311 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007507 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.018143 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012489 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012489 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022021 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008043 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022021 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007500 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008043 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007500 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011470 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012121 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010680 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010170 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009672 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008780 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006876 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006558 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.015814 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.011624 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.008876 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012894 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011709 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.007693 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006868 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.018499 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.010230 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011083 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013930 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016261 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017842 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009672 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013880 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.015814 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.011625 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.008876 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010680 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010170 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009672 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012121 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.018499 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017842 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009672 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006876 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011709 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.007693 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016261 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012894 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006868 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010230 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011083 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013930 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013880 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008780 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.006436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9484 % Double Excitation Contribution : 4.0516 % ||T1||/||T2|| : 4.8664 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 | | 0.678928 | | 7 2 | 1 1 | 10 | | 0.678928 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075801 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195907 Printed all double excitations greater than 0.040257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6086 % Double Excitation Contribution : 11.3914 % ||T1||/||T2|| : 2.7890 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 | | 0.651678 | | 7 2 | 2 1 | 11 | | 0.652097 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.077168 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.077205 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.072344 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.072384 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.087020 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.078069 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.072825 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.078016 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.086978 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.072782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.188264 Printed all double excitations greater than 0.067502 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= 0.504192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494126 13.445857 2 0.506177 13.773771 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= 0.506177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494122 13.445733 2 0.506171 13.773613 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.819748147893890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4393 % Double Excitation Contribution : 2.5607 % ||T1||/||T2|| : 6.1686 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 | | -0.681083 | | 7 2 | 1 1 | 10 | | 0.681083 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007584 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.008666 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009907 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007584 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012058 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011522 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.012349 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013217 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009667 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020815 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009667 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013859 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012013 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007660 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012058 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011522 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020815 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009667 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.012349 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013217 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009667 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013859 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.008666 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009907 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012013 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007660 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008069 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008069 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006724 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021030 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007107 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021030 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007107 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006930 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.006930 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.006888 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010656 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010282 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009382 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008446 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007120 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007306 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007480 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017997 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017997 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012455 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012455 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008033 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021913 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007479 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008033 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011428 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021913 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007479 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006724 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021030 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007107 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021030 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007107 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.006930 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006930 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017997 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.006888 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010656 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010282 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009382 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008446 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007120 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007306 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007480 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017997 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012455 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012455 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021913 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008033 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021913 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007479 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008033 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007479 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011428 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012058 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010212 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010273 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009667 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008660 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006863 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006540 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.015364 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.011522 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.008813 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012729 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011574 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.007638 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006860 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.017989 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009958 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010972 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013859 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016077 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017871 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009667 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013675 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.015364 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.011522 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.008813 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010212 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010273 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009667 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012058 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.017989 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017871 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009667 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006863 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011574 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.007638 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016077 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012729 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006860 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009958 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010972 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013859 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013675 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008660 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.006401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0743 % Double Excitation Contribution : 3.9257 % ||T1||/||T2|| : 4.9470 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 | | 0.679320 | | 7 2 | 1 1 | 10 | | 0.679320 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.072793 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.072793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039627 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494149 13.446483 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.831769960413482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4393 % Double Excitation Contribution : 2.5607 % ||T1||/||T2|| : 6.1686 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 | | -0.681083 | | 7 2 | 1 1 | 10 | | 0.681083 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007584 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.008666 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009907 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007584 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012058 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011522 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.012349 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013217 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009667 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020815 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009667 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013859 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012013 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007660 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012058 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011522 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020815 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009667 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.012349 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013217 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009667 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013859 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.008666 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009907 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012013 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007660 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008069 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008069 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006724 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021030 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007107 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021030 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007107 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006930 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.006930 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.006888 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010656 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010282 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009382 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008446 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007120 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007306 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007480 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017997 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017997 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012455 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012455 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008033 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021913 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007479 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008033 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011428 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021913 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007479 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006724 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021030 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007107 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021030 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007107 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.006930 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006930 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017997 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.006888 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010656 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010282 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009382 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008446 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007120 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007306 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007480 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017997 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012455 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012455 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021913 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008033 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021913 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007479 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008033 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007479 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011428 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012058 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010212 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010273 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009667 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008660 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006863 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006540 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.015364 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.011522 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.008813 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012729 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011574 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.007638 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006860 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.017989 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009958 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010972 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013859 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016077 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017871 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009667 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013675 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.015364 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.011522 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.008813 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010212 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010273 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009667 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012058 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.017989 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017871 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009667 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006863 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011574 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.007638 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016077 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012729 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006860 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009958 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010972 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013859 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013675 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008660 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.006401 ******************************************************************************* -------------------------- 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= 0.977060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4565675360 12.4238346409 2 0.4857273752 13.2173142283 3 0.8749722957 23.8092073110 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.869351595577413 @@ 8 2 -108.840191756398099 @@ 8 3 -108.450946835925123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3197 % Double Excitation Contribution (+/-): 0.1225 % / 0.5578 % ||T1||/||T2|| : 12.0828 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 | | 0.682417 | | 7 2 | 1 1 | 10 | | 0.682417 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003890 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005823 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004562 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003890 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003979 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003648 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006188 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006720 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008206 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003688 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003979 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007608 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006720 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004254 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008206 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003708 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003648 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006188 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005823 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003393 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004562 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003688 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004180 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004180 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003376 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010788 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003589 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005394 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003790 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005569 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005083 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004660 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004278 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003496 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003601 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003868 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009013 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.005343 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003643 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009708 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003637 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005250 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004780 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003938 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.006321 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004844 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009728 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003867 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004105 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003654 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003972 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005368 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010727 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003693 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003376 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005394 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010788 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003589 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003790 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009013 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005569 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005083 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004660 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004278 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003496 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003601 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003868 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.005343 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004780 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.006321 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003654 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003938 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004105 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010727 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003693 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003972 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003643 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009708 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003637 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005250 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004844 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009728 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003867 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005368 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004624 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006236 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003335 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.005027 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004853 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004952 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003880 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004376 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003409 | | 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003308 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.004488 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.007176 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003569 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005784 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.004315 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003660 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005839 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003966 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003463 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010966 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004442 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005454 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006994 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007896 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006357 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004200 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006968 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.004488 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.007176 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003569 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005784 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.004315 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007608 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.005027 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004254 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004853 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003708 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004952 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004624 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006236 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003335 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010966 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006357 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003409 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005839 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003966 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007896 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003393 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003660 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003463 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004442 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005454 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006994 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004200 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006968 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003880 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004376 | | 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7951 % Double Excitation Contribution (+/-): 0.1522 % / 1.0528 % ||T1||/||T2|| : 9.0549 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 | | 0.685406 | | 7 2 | 1 1 | 10 | | -0.685406 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038909 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2444 % Double Excitation Contribution (+/-): 0.7540 % / 96.0016 % ||T1||/||T2|| : 0.1831 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 | | 0.130298 | | 8 1 | 1 3 | 7 | | -0.118747 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.660501 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.660501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.036024 Printed all double excitations greater than 0.196729 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= 0.874972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456825 12.430839 2 0.486149 13.228785 3 0.877624 23.881351 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= 0.877624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456820 12.430701 2 0.486142 13.228586 3 0.877560 23.879621 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.448359177753460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3217 % Double Excitation Contribution (+/-): 0.1220 % / 0.5563 % ||T1||/||T2|| : 12.1011 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 | | 0.682408 | | 7 2 | 1 1 | 10 | | 0.682408 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003888 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005814 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004562 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003888 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003974 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003646 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006192 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006707 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008203 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003691 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003974 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007562 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006707 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004242 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008203 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003701 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003646 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006192 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005814 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003391 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004562 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003691 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004181 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004181 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003376 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010773 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003588 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005388 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003298 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003787 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005554 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005074 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004656 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004276 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003494 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003600 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003865 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008993 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.005328 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003615 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009675 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003628 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005240 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004779 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003935 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.006317 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004830 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009709 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003861 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004098 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003651 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003970 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005364 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010711 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003689 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003376 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005388 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003298 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010773 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003588 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003787 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008993 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005554 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005074 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004656 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004276 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003494 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003600 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003865 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.005328 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004779 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.006317 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003651 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003935 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004098 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010711 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003689 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003970 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003615 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009675 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003628 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005240 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004830 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009709 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003861 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005364 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004619 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006228 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003334 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.004988 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004858 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004951 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003869 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004362 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003407 | | 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003306 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.004452 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.007141 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003561 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005770 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.004311 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003649 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005823 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003961 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003462 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010914 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004424 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005444 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006984 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007876 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006360 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004187 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006951 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.004452 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.007141 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003561 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005770 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.004311 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007562 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.004988 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004242 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004858 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003701 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004951 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004619 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006228 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003334 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010914 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006360 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003407 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005823 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003961 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007876 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003391 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003649 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003462 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004424 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005444 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006984 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004187 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006951 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003869 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004362 | | 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8038 % Double Excitation Contribution (+/-): 0.1516 % / 1.0446 % ||T1||/||T2|| : 9.0884 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 | | 0.685424 | | 7 2 | 1 1 | 10 | | -0.685424 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038552 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2933 % Double Excitation Contribution (+/-): 0.7502 % / 95.9565 % ||T1||/||T2|| : 0.1845 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 | | 0.131636 | | 8 1 | 1 3 | 7 | | -0.119284 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.660247 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.660247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.036295 Printed all double excitations greater than 0.196679 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= 0.486142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457676 12.453991 2 0.487515 13.265963 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= 0.487515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457674 12.453935 2 0.487512 13.265885 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.838406814860733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3285 % Double Excitation Contribution (+/-): 0.1204 % / 0.5510 % ||T1||/||T2|| : 12.1625 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 | | 0.682372 | | 7 2 | 1 1 | 10 | | 0.682372 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003880 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005787 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004559 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003880 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003958 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003647 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006200 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006671 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008188 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003698 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003958 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007419 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006671 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004206 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008188 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003676 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003647 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006200 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005787 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003388 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004559 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003698 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004179 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004179 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003376 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010727 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003587 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005366 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003298 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003780 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005513 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005044 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004644 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004264 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003484 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003598 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003856 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008935 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.005272 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003540 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009565 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003592 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005202 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004774 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003927 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.006302 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004789 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009653 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003841 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004079 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003640 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003965 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005349 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010663 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003678 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003376 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005366 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003298 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010727 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003587 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003780 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008935 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005513 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005044 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004644 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004264 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003484 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003598 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003856 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.005272 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004774 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.006302 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003640 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003927 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004079 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010663 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003678 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003965 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003540 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009565 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003592 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005202 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004789 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009653 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003841 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005349 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004601 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006202 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003329 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.004859 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004870 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004949 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003832 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004322 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003402 | | 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003299 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.004339 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.007011 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003542 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005731 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.004292 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003608 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005775 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003944 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003459 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010742 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004355 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005414 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006955 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007809 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006366 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004131 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006884 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.004339 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.007011 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003542 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005731 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.004292 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007419 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.004859 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004206 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004870 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003676 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004949 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004601 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006202 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003329 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010742 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006366 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003402 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005775 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003944 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007809 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003388 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003608 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003459 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004355 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005414 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006955 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004131 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006884 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003832 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004322 | | 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8319 % Double Excitation Contribution (+/-): 0.1496 % / 1.0184 % ||T1||/||T2|| : 9.1985 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 | | 0.685478 | | 7 2 | 1 1 | 10 | | -0.685478 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037416 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021615 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457718 12.455152 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.868200693078165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3285 % Double Excitation Contribution (+/-): 0.1204 % / 0.5510 % ||T1||/||T2|| : 12.1625 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 | | 0.682372 | | 7 2 | 1 1 | 10 | | 0.682372 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003880 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005787 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004559 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003880 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003958 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003647 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006200 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006671 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008188 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003698 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003958 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007419 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006671 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004206 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008188 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003676 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003647 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006200 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005787 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003388 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004559 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003698 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004179 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004179 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003376 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010727 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003587 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005366 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003298 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003780 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005513 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005044 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004644 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004264 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003484 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003598 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003856 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008935 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.005272 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003540 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009565 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003592 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005202 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004774 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003927 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.006302 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004789 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009653 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003841 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004079 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003640 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003965 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005349 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010663 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003678 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003376 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005366 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003298 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010727 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003587 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003780 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008935 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005513 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005044 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004644 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004264 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003484 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003598 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003856 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.005272 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004774 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.006302 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003640 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003927 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004079 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010663 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003678 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003965 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003540 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009565 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003592 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005202 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004789 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009653 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003841 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005349 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004601 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006202 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003329 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.004859 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004870 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004949 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003832 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004322 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003402 | | 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003299 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.004339 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.007011 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003542 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005731 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.004292 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003608 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005775 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003944 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003459 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010742 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004355 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005414 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006955 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007809 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006366 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004131 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006884 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.004339 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.007011 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003542 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005731 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.004292 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007419 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.004859 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004206 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004870 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003676 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004949 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004601 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006202 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003329 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010742 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006366 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003402 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005775 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003944 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007809 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003388 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003608 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003459 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004355 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005414 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006955 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004131 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006884 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003832 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004322 | | 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003278 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9270792055 Total MP2 energy: -109.3037685231 Total CC2 energy: -109.3073645381 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6984427 | 19.00559 | 153290.454 | 95.29 | | ^1Ag | 2 | 0.7870533 | 21.41681 | 172738.229 | 96.90 | | ^1Ag | 3 | 0.8163779 | 22.21477 | 179174.229 | 93.27 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6436813 | 17.51546 | 141271.724 | 98.80 | | ^3Ag | 2 | 0.7369936 | 20.05462 | 161751.397 | 99.02 | | ^3Ag | 3 | 0.8077273 | 21.97938 | 177275.658 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5611291 | 15.26910 | 123153.611 | 94.77 | | ^1B3u | 2 | 0.7518365 | 20.45851 | 165009.044 | 95.73 | | ^1B3u | 3 | 0.7772611 | 21.15035 | 170589.086 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4620681 | 12.57351 | 101412.215 | 98.86 | | ^3B3u | 2 | 0.7273666 | 19.79265 | 159638.519 | 98.83 | | ^3B3u | 3 | 0.7683664 | 20.90831 | 168636.922 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5611291 | 15.26910 | 123153.611 | 94.77 | | ^1B2u | 2 | 0.7518365 | 20.45851 | 165009.044 | 95.73 | | ^1B2u | 3 | 0.7772611 | 21.15035 | 170589.086 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4620681 | 12.57351 | 101412.215 | 98.86 | | ^3B2u | 2 | 0.7273666 | 19.79265 | 159638.519 | 98.83 | | ^3B2u | 3 | 0.7683664 | 20.90831 | 168636.922 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8460827 | 23.02308 | 185693.689 | 97.24 | | ^1B1g | 2 | 0.8502185 | 23.13562 | 186601.380 | 97.41 | | ^1B1g | 3 | 1.2137683 | 33.02832 | 266391.344 | 95.66 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8321400 | 22.64368 | 182633.623 | 99.25 | | ^3B1g | 2 | 0.8512181 | 23.16282 | 186820.778 | 99.16 | | ^3B1g | 3 | 1.2021042 | 32.71092 | 263831.377 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5204700 | 14.16271 | 114229.964 | 97.89 | | ^1B1u | 2 | 0.6700217 | 18.23222 | 147052.770 | 97.02 | | ^1B1u | 3 | 0.7197407 | 19.58514 | 157964.816 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4263857 | 11.60254 | 93580.835 | 99.53 | | ^3B1u | 2 | 0.4671295 | 12.71124 | 102523.081 | 99.51 | | ^3B1u | 3 | 0.6761002 | 18.39762 | 148386.845 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4384227 | 11.93009 | 96222.664 | 95.90 | | ^1B2g | 2 | 0.8285377 | 22.54566 | 181842.997 | 95.20 | | ^1B2g | 3 | 0.8339036 | 22.69167 | 183020.686 | 96.56 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3853920 | 10.48705 | 84583.775 | 99.00 | | ^3B2g | 2 | 0.8081330 | 21.99042 | 177364.683 | 98.83 | | ^3B2g | 3 | 0.8326774 | 22.65830 | 182751.566 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4384227 | 11.93009 | 96222.664 | 95.90 | | ^1B3g | 2 | 0.8285377 | 22.54566 | 181842.997 | 95.20 | | ^1B3g | 3 | 0.8339036 | 22.69167 | 183020.686 | 96.56 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3853920 | 10.48705 | 84583.775 | 99.00 | | ^3B3g | 2 | 0.8081330 | 21.99042 | 177364.683 | 98.83 | | ^3B3g | 3 | 0.8326774 | 22.65830 | 182751.566 | 98.67 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5039013 | 13.71185 | 110593.547 | 98.22 | | ^1Au | 2 | 0.5204700 | 14.16271 | 114229.955 | 97.89 | | ^1Au | 3 | 1.0581020 | 28.79242 | 232226.547 | 96.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4671300 | 12.71125 | 102523.186 | 99.51 | | ^3Au | 2 | 0.5031776 | 13.69216 | 110434.713 | 99.35 | | ^3Au | 3 | 1.0430858 | 28.38381 | 228930.876 | 98.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6089218328 2 ^1Ag -108.5203112508 3 ^1Ag -108.4909866747 1 ^3Ag -108.6636831944 2 ^3Ag -108.5703709404 3 ^3Ag -108.4996372006 1 ^1B3u -108.7462353938 2 ^1B3u -108.5555280061 3 ^1B3u -108.5301034658 1 ^3B3u -108.8452964822 2 ^3B3u -108.5799979177 3 ^3B3u -108.5389981764 1 ^1B2u -108.7462353938 2 ^1B2u -108.5555280061 3 ^1B2u -108.5301034658 1 ^3B2u -108.8452964822 2 ^3B2u -108.5799979177 3 ^3B2u -108.5389981764 1 ^1B1g -108.4612818289 2 ^1B1g -108.4571460849 3 ^1B1g -108.0935962557 1 ^3B1g -108.4752245152 2 ^3B1g -108.4561464325 3 ^3B1g -108.1052603228 1 ^1B1u -108.7868945200 2 ^1B1u -108.6373428137 3 ^1B1u -108.5876238706 1 ^3B1u -108.8809788756 2 ^3B1u -108.8402350066 3 ^3B1u -108.6312643187 1 ^1B2g -108.8689418168 2 ^1B2g -108.4788268709 3 ^1B2g -108.4734609254 1 ^3B2g -108.9219724978 2 ^3B2g -108.4992315712 3 ^3B2g -108.4746871293 1 ^1B3g -108.8689418168 2 ^1B3g -108.4788268709 3 ^1B3g -108.4734609254 1 ^3B3g -108.9219724978 2 ^3B3g -108.4992315712 3 ^3B3g -108.4746871293 1 ^1Au -108.8034632566 2 ^1Au -108.7868945643 3 ^1Au -108.2492625276 1 ^3Au -108.8402345290 2 ^3Au -108.8041869559 3 ^3Au -108.2642787097 Total SCF energy: -108.9270792055 Total RSTAR energy: -109.3073645381 Total CCSD energy: -109.3110396816 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7003712 | 19.05807 | 153713.709 | 94.29 | | ^1Ag | 2 | 0.7798990 | 21.22213 | 171168.033 | 94.86 | | ^1Ag | 3 | 0.8286919 | 22.54985 | 181876.843 | 92.14 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6438242 | 17.51935 | 141303.088 | 98.69 | | ^3Ag | 2 | 0.7346277 | 19.99024 | 161232.139 | 98.73 | | ^3Ag | 3 | 0.8040685 | 21.87982 | 176472.636 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5522585 | 15.02772 | 121206.722 | 91.19 | | ^1B3u | 2 | 0.7514579 | 20.44821 | 164925.937 | 94.51 | | ^1B3u | 3 | 0.7692454 | 20.93223 | 168829.853 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4581747 | 12.46757 | 100557.724 | 98.53 | | ^3B3u | 2 | 0.7257750 | 19.74934 | 159289.193 | 98.70 | | ^3B3u | 3 | 0.7593155 | 20.66203 | 166650.490 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5522585 | 15.02772 | 121206.722 | 91.19 | | ^1B2u | 2 | 0.7514579 | 20.44821 | 164925.937 | 94.51 | | ^1B2u | 3 | 0.7692454 | 20.93223 | 168829.853 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4581747 | 12.46757 | 100557.724 | 98.53 | | ^3B2u | 2 | 0.7257750 | 19.74934 | 159289.193 | 98.70 | | ^3B2u | 3 | 0.7593155 | 20.66203 | 166650.490 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8338077 | 22.68906 | 182999.646 | 95.45 | | ^1B1g | 2 | 0.8381548 | 22.80735 | 183953.710 | 95.80 | | ^1B1g | 3 | 0.9560516 | 26.01549 | 209829.080 | 2.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8212485 | 22.34731 | 180243.205 | 98.87 | | ^3B1g | 2 | 0.8387359 | 22.82316 | 184081.251 | 98.69 | | ^3B1g | 3 | 0.9327656 | 25.38184 | 204718.386 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5103735 | 13.88797 | 112014.034 | 96.63 | | ^1B1u | 2 | 0.6663431 | 18.13212 | 146245.404 | 95.78 | | ^1B1u | 3 | 0.7255083 | 19.74209 | 159230.665 | 94.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4153319 | 11.30176 | 91154.809 | 99.43 | | ^3B1u | 2 | 0.4589527 | 12.48874 | 100728.479 | 99.39 | | ^3B1u | 3 | 0.6749036 | 18.36506 | 148124.211 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4364798 | 11.87722 | 95796.246 | 94.52 | | ^1B2g | 2 | 0.8258377 | 22.47219 | 181250.432 | 94.09 | | ^1B2g | 3 | 0.8277168 | 22.52332 | 181662.827 | 94.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3832195 | 10.42793 | 84106.959 | 98.83 | | ^3B2g | 2 | 0.8043075 | 21.88632 | 176525.094 | 98.58 | | ^3B2g | 3 | 0.8247249 | 22.44191 | 181006.188 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4364798 | 11.87722 | 95796.246 | 94.52 | | ^1B3g | 2 | 0.8258377 | 22.47219 | 181250.432 | 94.09 | | ^1B3g | 3 | 0.8277168 | 22.52332 | 181662.827 | 94.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3832195 | 10.42793 | 84106.959 | 98.83 | | ^3B3g | 2 | 0.8043075 | 21.88632 | 176525.094 | 98.58 | | ^3B3g | 3 | 0.8247249 | 22.44191 | 181006.188 | 98.13 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4970724 | 13.52603 | 109094.786 | 97.63 | | ^1Au | 2 | 0.5103736 | 13.88797 | 112014.060 | 96.63 | | ^1Au | 3 | 1.0430080 | 28.38169 | 228913.798 | 92.27 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4589534 | 12.48876 | 100728.625 | 99.39 | | ^3Au | 2 | 0.4918384 | 13.38360 | 107946.046 | 99.02 | | ^3Au | 3 | 0.9770602 | 26.58716 | 214439.921 | 6.14 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6106684832 2 ^1Ag -108.5311407307 3 ^1Ag -108.4823478015 1 ^3Ag -108.6672154338 2 ^3Ag -108.5764119972 3 ^3Ag -108.5069711802 1 ^1B3u -108.7587812162 2 ^1B3u -108.5595818145 3 ^1B3u -108.5417942638 1 ^3B3u -108.8528649766 2 ^3B3u -108.5852647079 3 ^3B3u -108.5517241742 1 ^1B2u -108.7587812162 2 ^1B2u -108.5595818145 3 ^1B2u -108.5417942638 1 ^3B2u -108.8528649766 2 ^3B2u -108.5852647079 3 ^3B2u -108.5517241742 1 ^1B1g -108.4772319351 2 ^1B1g -108.4728848984 3 ^1B1g -108.3549880395 1 ^3B1g -108.4897912054 2 ^3B1g -108.4723037793 3 ^3B1g -108.3782740733 1 ^1B1u -108.8006661853 2 ^1B1u -108.6446965868 3 ^1B1u -108.5855313811 1 ^3B1u -108.8957078091 2 ^3B1u -108.8520869573 3 ^3B1u -108.6361361088 1 ^1B2g -108.8745598652 2 ^1B2g -108.4852019410 3 ^1B2g -108.4833229297 1 ^3B2g -108.9278201735 2 ^3B2g -108.5067321648 3 ^3B2g -108.4863148002 1 ^1B3g -108.8745598652 2 ^1B3g -108.4852019410 3 ^1B3g -108.4833229297 1 ^3B3g -108.9278201735 2 ^3B3g -108.5067321648 3 ^3B3g -108.4863148002 1 ^1Au -108.8139672557 2 ^1Au -108.8006660684 3 ^1Au -108.2680316660 1 ^3Au -108.8520862942 2 ^3Au -108.8192013019 3 ^3Au -108.3339794993 Total SCF energy: -108.9270792055 Total RSTAR energy: -109.3110396816 Total CC3 energy: -109.3259191316 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6967912 | 18.96065 | 152927.992 | 92.57 | | ^1Ag | 2 | 0.7762154 | 21.12189 | 170359.582 | 93.57 | | ^1Ag | 3 | 0.8234502 | 22.40722 | 180726.419 | 86.99 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6408861 | 17.43940 | 140658.229 | 98.36 | | ^3Ag | 2 | 0.7323975 | 19.92955 | 160742.672 | 98.40 | | ^3Ag | 3 | 0.7989177 | 21.73966 | 175342.175 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5484001 | 14.92273 | 120359.919 | 87.94 | | ^1B3u | 2 | 0.7484049 | 20.36513 | 164255.885 | 92.72 | | ^1B3u | 3 | 0.7619587 | 20.73395 | 167230.598 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4575555 | 12.45072 | 100421.828 | 98.12 | | ^3B3u | 2 | 0.7226860 | 19.66529 | 158611.236 | 98.35 | | ^3B3u | 3 | 0.7538185 | 20.51244 | 165444.029 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5484001 | 14.92273 | 120359.919 | 87.94 | | ^1B2u | 2 | 0.7484049 | 20.36513 | 164255.885 | 92.72 | | ^1B2u | 3 | 0.7619587 | 20.73395 | 167230.598 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4575555 | 12.45072 | 100421.828 | 98.12 | | ^3B2u | 2 | 0.7226860 | 19.66529 | 158611.236 | 98.35 | | ^3B2u | 3 | 0.7538185 | 20.51244 | 165444.029 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8273020 | 22.51203 | 181571.801 | 94.07 | | ^1B1g | 2 | 0.8315614 | 22.62794 | 182506.639 | 94.61 | | ^1B1g | 3 | 0.8503689 | 23.13972 | 186634.406 | 1.16 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8152927 | 22.18524 | 178936.070 | 98.51 | | ^3B1g | 2 | 0.8246000 | 22.43851 | 180978.771 | 2.20 | | ^3B1g | 3 | 0.8323324 | 22.64892 | 182675.844 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5061704 | 13.77360 | 111091.566 | 96.07 | | ^1B1u | 2 | 0.6562958 | 17.85872 | 144040.268 | 95.06 | | ^1B1u | 3 | 0.7206038 | 19.60863 | 158154.259 | 92.60 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4152837 | 11.30044 | 91144.231 | 99.36 | | ^3B1u | 2 | 0.4577297 | 12.45546 | 100460.057 | 99.33 | | ^3B1u | 3 | 0.6715453 | 18.27368 | 147387.150 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4348146 | 11.83191 | 95430.765 | 93.21 | | ^1B2g | 2 | 0.8183853 | 22.26940 | 179614.814 | 93.66 | | ^1B2g | 3 | 0.8251593 | 22.45373 | 181101.542 | 91.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3818155 | 10.38973 | 83798.824 | 98.58 | | ^3B2g | 2 | 0.8002390 | 21.77561 | 175632.168 | 98.23 | | ^3B2g | 3 | 0.8197053 | 22.30532 | 179904.515 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4348146 | 11.83191 | 95430.765 | 93.21 | | ^1B3g | 2 | 0.8183853 | 22.26940 | 179614.814 | 93.66 | | ^1B3g | 3 | 0.8251593 | 22.45373 | 181101.542 | 91.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3818155 | 10.38973 | 83798.824 | 98.58 | | ^3B3g | 2 | 0.8002390 | 21.77561 | 175632.168 | 98.23 | | ^3B3g | 3 | 0.8197053 | 22.30532 | 179904.515 | 97.30 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4941492 | 13.44648 | 108453.206 | 97.44 | | ^1Au | 2 | 0.5061710 | 13.77361 | 111091.689 | 96.07 | | ^1Au | 3 | 1.0326364 | 28.09947 | 226637.501 | 88.61 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4577184 | 12.45515 | 100457.585 | 99.33 | | ^3Au | 2 | 0.4875123 | 13.26588 | 106996.585 | 98.83 | | ^3Au | 3 | 0.8775600 | 23.87962 | 192602.146 | 3.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6291279234 2 ^1Ag -108.5497037552 3 ^1Ag -108.5024689682 1 ^3Ag -108.6850330797 2 ^3Ag -108.5935216202 3 ^3Ag -108.5270013922 1 ^1B3u -108.7775189840 2 ^1B3u -108.5775142467 3 ^1B3u -108.5639604557 1 ^3B3u -108.8683636135 2 ^3B3u -108.6032331568 3 ^3B3u -108.5721006646 1 ^1B2u -108.7775189840 2 ^1B2u -108.5775142467 3 ^1B2u -108.5639604557 1 ^3B2u -108.8683636135 2 ^3B2u -108.6032331568 3 ^3B2u -108.5721006646 1 ^1B1g -108.4986171273 2 ^1B1g -108.4943576893 3 ^1B1g -108.4755501993 1 ^3B1g -108.5106264024 2 ^3B1g -108.5013191708 3 ^3B1g -108.4935867345 1 ^1B1u -108.8197487069 2 ^1B1u -108.6696233749 3 ^1B1u -108.6053153012 1 ^3B1u -108.9106354557 2 ^3B1u -108.8681894300 3 ^3B1u -108.6543738568 1 ^1B2g -108.8911045694 2 ^1B2g -108.5075338164 3 ^1B2g -108.5007597844 1 ^3B2g -108.9441035915 2 ^3B2g -108.5256800867 3 ^3B2g -108.5062138414 1 ^1B3g -108.8911045694 2 ^1B3g -108.5075338164 3 ^1B3g -108.5007597844 1 ^3B3g -108.9441035915 2 ^3B3g -108.5256800867 3 ^3B3g -108.5062138414 1 ^1Au -108.8317699604 2 ^1Au -108.8197481479 3 ^1Au -108.2932826873 1 ^3Au -108.8682006931 2 ^3Au -108.8384068149 3 ^3Au -108.4483591778 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7950.140 2296.025 Date and time (Linux) : Wed Oct 9 09:11:06 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 12 minutes 31 seconds Total wall time used in DALTON: 38 minutes 16 seconds Date and time (Linux) : Wed Oct 9 09:11:06 2019 Host name : nazare089.cluster