************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:19:54 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.500 ******************************************************************* *********** 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 0.75000000 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 0.7500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000 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: 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.411418 0.000000 1.000000 0.000000 IC 4.411418 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 114561.59 MHz ( 3.821363 cm-1) @ Nuclear repulsion energy : 32.666666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.35 seconds Total CPU time used in HERMIT: 0.37 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.823956 -1.436432 -0.375653 Huckel EHT eigenvalues for symmetry : 2 -0.716507 Huckel EHT eigenvalues for symmetry : 3 -0.716507 Huckel EHT eigenvalues for symmetry : 5 -15.736819 -0.783069 -0.121671 Huckel EHT eigenvalues for symmetry : 6 -0.300893 Huckel EHT eigenvalues for symmetry : 7 -0.300893 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:19:54 2019 Host name : nazare020.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -107.735987662 4.60D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982048 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.422881033 1.20D+00 -6.87D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.949019 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.467143303 1.86D-01 -4.43D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963455 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.469810026 4.11D-02 -2.67D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963467 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.469972754 4.22D-03 -1.63D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963635 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.469974600 4.54D-04 -1.85D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963637 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.469974620 7.46D-05 -2.01D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963640 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.469974620 8.40D-06 -6.13D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963639 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.469974620 4.41D-07 -5.43D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.469974620285 4.41D-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 -15.58987829 -1.66158237 -0.65679523 0.43031261 0.50763709 1.05193164 1.51418907 1.99437682 3.42311434 3.97799900 4.28978375 4.90583590 5.93348938 8.68896891 10.78644650 12.00966473 2 B3u -0.79145600 0.47009965 1.54518619 2.41242675 3.84353837 4.40672018 5.32608497 6.08718412 3 B2u -0.79145600 0.47009965 1.54518619 2.41242675 3.84353837 4.40672018 5.32608497 6.08718412 4 B1g 1.05193164 3.97799900 4.90583590 5 B1u -15.55100786 -0.66594722 0.43306848 0.80041142 1.57818683 1.62879392 2.03257838 3.30869986 4.73235582 4.80625852 5.67159742 6.27287189 6.53102093 11.84115687 12.38685405 49.36252759 6 B2g 0.32069688 0.81649531 1.96656345 3.71015962 4.69586930 4.75498992 6.89063073 8.73363674 7 B3g 0.32069688 0.81649531 1.96656345 3.71015962 4.69586930 4.75498992 6.89063073 8.73363674 8 Au 1.62879392 4.80625852 6.27287189 E(LUMO) : 0.32069688 au (symmetry 6) - E(HOMO) : -0.65679523 au (symmetry 1) ------------------------------------------ gap : 0.97749211 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.141 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.469974620285 @ Nuclear repulsion: 32.666666666667 @ Electronic energy: -141.136641286952 @ Final gradient norm: 0.000000441350 Date and time (Linux) : Wed Oct 9 09:19:54 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7025 -0.0555 0.0205 0.0755 0.0501 -0.0000 0.1323 2 N :s -0.0021 0.6507 0.2212 -0.0077 0.2085 -0.0000 0.8960 3 N :s 0.0049 -0.0325 -0.0084 -0.5437 0.2815 0.0000 -1.1382 4 N :s -0.0022 -0.1733 0.2269 2.0401 -0.1321 0.0000 1.1898 5 N :pz -0.0109 -0.5665 0.7885 -0.1819 -0.2013 0.0000 -0.3082 6 N :pz 0.0059 0.2239 -0.1697 -0.1255 -0.4645 -0.0000 0.7083 7 N :pz 0.0042 0.1772 -0.1345 -0.0908 1.8516 -0.0000 -1.3722 8 N :dxx -0.0005 -0.0077 0.0069 -0.0646 0.0071 -0.0003 -0.1168 9 N :dyy -0.0005 -0.0077 0.0069 -0.0646 0.0071 0.0003 -0.1168 10 N :dzz 0.0014 0.0176 -0.0137 -0.0645 0.0212 0.0000 -0.0628 11 N :dxx 0.0011 -0.0125 -0.0013 -0.3938 0.1372 -0.2802 -0.7994 12 N :dyy 0.0011 -0.0125 -0.0013 -0.3938 0.1372 0.2802 -0.7994 13 N :dzz 0.0005 -0.0181 0.0015 -0.4799 -0.0907 0.0000 0.1676 14 N :fxxz 0.0002 -0.0062 0.0028 0.0105 0.0309 0.0004 -0.0186 15 N :fyyz 0.0002 -0.0062 0.0028 0.0105 0.0309 -0.0004 -0.0186 16 N :fzzz -0.0002 -0.0100 0.0061 0.0129 0.0715 -0.0000 -0.1251 Orbital 8 9 10 11 12 13 1 N :s -0.5518 0.1523 -0.0000 0.3622 0.0000 1.1707 2 N :s -2.5175 0.7915 0.0000 1.2856 0.0000 3.6228 3 N :s 0.1096 0.7153 -0.0000 -1.6343 0.0000 -1.7161 4 N :s -0.2739 -0.9422 0.0000 -0.0473 -0.0000 -0.2863 5 N :pz -1.0831 -1.8813 0.0000 0.3610 -0.0000 0.5557 6 N :pz 1.5968 3.7457 -0.0000 1.1574 0.0000 -4.6460 7 N :pz -0.4428 1.0343 -0.0000 -0.9956 -0.0000 -0.0201 8 N :dxx 0.0600 0.0521 0.2024 0.0236 0.3516 -0.1892 9 N :dyy 0.0600 0.0521 -0.2024 0.0236 -0.3516 -0.1892 10 N :dzz 0.1105 0.1779 0.0000 -0.2872 -0.0000 -0.5725 11 N :dxx 0.3498 0.4338 -0.1432 -0.4311 -0.1209 -0.6605 12 N :dyy 0.3498 0.4338 0.1432 -0.4311 0.1209 -0.6605 13 N :dzz 1.0545 -0.7777 -0.0000 0.4419 -0.0000 -0.0693 14 N :fxxz -0.1064 -0.1127 -0.2268 -0.0908 0.2142 0.6403 15 N :fyyz -0.1064 -0.1127 0.2268 -0.0908 -0.2142 0.6403 16 N :fzzz -0.2215 -0.2886 -0.0000 -0.4960 -0.0000 0.6151 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7137 -0.0717 -0.1404 -2.6872 -0.0000 0.7608 -0.2778 2 N :px -0.0677 -0.9066 0.8731 4.3202 0.0000 -1.1323 3.9969 3 N :px -0.1261 0.7865 -0.1792 0.3186 -0.0000 -0.1297 -0.3544 4 N :dxz -0.0350 0.0298 -0.0134 0.0585 -0.0000 0.7427 -0.0825 5 N :dxz -0.0329 0.0179 0.8303 -0.0753 0.0000 -0.5522 0.0374 6 N :fxxx -0.0008 0.0679 -0.0326 -0.3079 -0.1270 0.0554 -0.6137 7 N :fxyy -0.0008 0.0679 -0.0326 -0.3079 0.3809 0.0554 -0.6137 8 N :fxzz 0.0065 0.0711 -0.0609 -0.3987 -0.0000 0.1275 -0.6625 Orbital 8 1 N :px -1.8885 2 N :px 2.2888 3 N :px 0.5052 4 N :dxz 0.2589 5 N :dxz -0.5091 6 N :fxxx -0.3751 7 N :fxyy -0.3751 8 N :fxzz 0.4413 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7137 -0.0717 -0.1404 -2.6872 0.0000 0.7608 -0.2778 2 N :py -0.0677 -0.9066 0.8731 4.3202 -0.0000 -1.1323 3.9969 3 N :py -0.1261 0.7865 -0.1792 0.3186 -0.0000 -0.1297 -0.3544 4 N :dyz -0.0350 0.0298 -0.0134 0.0585 0.0000 0.7427 -0.0825 5 N :dyz -0.0329 0.0179 0.8303 -0.0753 -0.0000 -0.5522 0.0374 6 N :fxxy -0.0008 0.0679 -0.0326 -0.3079 0.3809 0.0554 -0.6137 7 N :fyyy -0.0008 0.0679 -0.0326 -0.3079 -0.1270 0.0554 -0.6137 8 N :fyzz 0.0065 0.0711 -0.0609 -0.3987 -0.0000 0.1275 -0.6625 Orbital 8 1 N :py -1.8885 2 N :py 2.2888 3 N :py 0.5052 4 N :dyz 0.2589 5 N :dyz -0.5091 6 N :fxxy -0.3751 7 N :fyyy -0.3751 8 N :fyzz 0.4413 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0006 -0.4049 0.7032 2 N :dxy 0.5603 0.2864 -0.2417 3 N :fxyz -0.0008 0.4537 0.4284 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7061 -0.0013 -0.0219 0.0854 0.0469 0.0000 -0.2163 2 N :s -0.0037 0.5757 -0.3387 0.1388 -0.2162 0.0000 -1.2882 3 N :s 0.0074 -0.0052 -0.0755 -0.8583 0.0925 -0.0000 1.8416 4 N :s -0.0069 0.0218 -13.8562 32.4080 13.0594 0.0000 -20.3099 5 N :pz -0.0095 0.3888 -0.0776 -0.1659 -0.0078 0.0000 -0.6265 6 N :pz 0.0045 -0.0213 -0.0234 -1.3140 0.2387 -0.0000 0.2027 7 N :pz 0.0042 0.0018 5.1882 -8.7950 -4.1353 -0.0000 4.9976 8 N :dxx -0.0001 0.0020 -0.0165 -0.0939 0.0015 -0.0101 0.1974 9 N :dyy -0.0001 0.0020 -0.0165 -0.0939 0.0015 0.0101 0.1974 10 N :dzz 0.0016 -0.0011 0.0092 -0.0655 -0.0031 -0.0000 0.1788 11 N :dxx 0.0015 0.0065 0.0390 -0.9229 -0.3483 0.5896 1.6891 12 N :dyy 0.0015 0.0065 0.0390 -0.9229 -0.3483 -0.5896 1.6891 13 N :dzz 0.0020 -0.0007 -0.1362 -0.5650 0.5125 -0.0000 1.3750 14 N :fxxz -0.0001 0.0015 0.0214 0.0282 -0.0584 -0.0392 -0.0097 15 N :fyyz -0.0001 0.0015 0.0214 0.0282 -0.0584 0.0392 -0.0097 16 N :fzzz -0.0004 0.0013 0.0251 0.0113 -0.0641 0.0000 -0.0178 Orbital 8 9 10 11 12 1 N :s 0.2599 0.3157 -0.0000 0.0009 -0.0000 2 N :s 1.5578 0.5638 0.0000 -0.1894 0.0000 3 N :s -0.5113 -3.8723 0.0000 0.7446 0.0000 4 N :s 10.7967 7.5364 -0.0000 5.4563 -0.0000 5 N :pz -2.0389 -1.0721 0.0000 -0.4281 0.0000 6 N :pz 2.2060 4.0723 -0.0000 -1.0237 -0.0000 7 N :pz -2.5321 -0.9155 0.0000 -1.3374 0.0000 8 N :dxx 0.0618 -0.4057 0.2803 0.0562 -0.3854 9 N :dyy 0.0618 -0.4057 -0.2803 0.0562 0.3854 10 N :dzz -0.3696 -0.5351 0.0000 -0.0241 0.0000 11 N :dxx -0.7778 -1.3594 -0.4583 -0.3338 -0.1844 12 N :dyy -0.7778 -1.3594 0.4583 -0.3338 0.1844 13 N :dzz -0.1077 -2.0349 0.0000 0.2805 0.0000 14 N :fxxz -0.2518 -0.0750 0.3666 0.6137 0.5825 15 N :fyyz -0.2518 -0.0750 -0.3666 0.6137 -0.5825 16 N :fzzz -0.1457 0.1092 0.0000 -0.1218 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.5166 -0.4801 -0.6786 -3.3037 0.5544 -0.0000 -2.6723 2 N :px -0.0248 -0.2105 -2.7512 7.5415 1.6203 0.0000 12.3710 3 N :px 1.2691 2.1723 -1.4289 1.1289 0.8233 0.0000 0.5270 4 N :dxz 0.0118 -0.0390 0.1216 -0.2415 -0.0332 -0.0000 -0.6605 5 N :dxz -0.1380 -0.6855 2.8634 -2.2329 -2.0336 -0.0000 -2.7421 6 N :fxxx 0.0122 0.0323 0.0279 -0.2663 -0.0097 -0.1716 -1.0625 7 N :fxyy 0.0122 0.0323 0.0279 -0.2663 -0.0097 0.5148 -1.0625 8 N :fxzz 0.0265 0.0994 -0.1978 -0.0454 0.8089 -0.0000 -0.3586 Orbital 8 1 N :px 2.9204 2 N :px -3.5466 3 N :px -0.2132 4 N :dxz -1.7032 5 N :dxz -0.7189 6 N :fxxx 0.4105 7 N :fxyy 0.4105 8 N :fxzz 1.2209 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.5166 -0.4801 -0.6786 -3.3037 0.5544 -0.0000 -2.6723 2 N :py -0.0248 -0.2105 -2.7512 7.5415 1.6203 0.0000 12.3710 3 N :py 1.2691 2.1723 -1.4289 1.1289 0.8233 -0.0000 0.5270 4 N :dyz 0.0118 -0.0390 0.1216 -0.2415 -0.0332 0.0000 -0.6605 5 N :dyz -0.1380 -0.6855 2.8634 -2.2329 -2.0336 0.0000 -2.7421 6 N :fxxy 0.0122 0.0323 0.0279 -0.2663 -0.0097 0.5148 -1.0625 7 N :fyyy 0.0122 0.0323 0.0279 -0.2663 -0.0097 -0.1716 -1.0625 8 N :fyzz 0.0265 0.0994 -0.1978 -0.0454 0.8089 -0.0000 -0.3586 Orbital 8 1 N :py 2.9204 2 N :py -3.5466 3 N :py -0.2132 4 N :dyz -1.7032 5 N :dyz -0.7189 6 N :fxxy 0.4105 7 N :fyyy 0.4105 8 N :fyzz 1.2209 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0203 -0.5606 0.7707 2 N :dxy 1.1793 0.9166 0.3687 3 N :fxyz -0.0784 -0.7333 -1.1649 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:19:54 2019 Host name : nazare020.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5899 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5510 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -108.7851632867235168 Iter. 1: Coupled cluster CC2 energy : -108.7851318301661507 Iter. 2: Coupled cluster CC2 energy : -108.7866997638663946 Iter. 3: Coupled cluster CC2 energy : -108.7868284762759430 Iter. 4: Coupled cluster CC2 energy : -108.7868015873190899 Iter. 5: Coupled cluster CC2 energy : -108.7868011610565588 Iter. 6: Coupled cluster CC2 energy : -108.7868018187296002 Iter. 7: Coupled cluster CC2 energy : -108.7868017998940360 Iter. 8: Coupled cluster CC2 energy : -108.7868017763806847 Iter. 9: Coupled cluster CC2 energy : -108.7868017775805782 CC2 energy converged to within 0.10D-07 is -108.786801777581 Final 2-norm of the CC vector function: 1.49098717D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4699746203 Total MP2 energy: -108.7851632867 Total CC2 energy: -108.7868017776 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7273215919 19.7914272815 2 0.7703503293 20.9622987855 3 0.8165068459 22.2182814944 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.059480185674914 @@ 1 2 -108.016451448329732 @@ 1 3 -107.970294931659666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9095 % Double Excitation Contribution : 4.0905 % ||T1||/||T2|| : 4.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.928376 | | 5 5 | 1 1 | 41 | | -0.241449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.047290 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.066739 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.048752 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.066739 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.048752 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.049419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0017 % Double Excitation Contribution : 2.9983 % ||T1||/||T2|| : 5.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.290819 | | 1 1 | 2 2 | 15 | | 0.361928 | | 5 5 | 1 1 | 41 | | 0.821263 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.053328 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.048420 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.043311 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.042640 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.042640 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.043605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1652 % Double Excitation Contribution : 4.8348 % ||T1||/||T2|| : 4.4366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.860148 | | 5 5 | 1 1 | 41 | | -0.431814 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.052229 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.055282 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.055282 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.069890 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.047880 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.069890 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.047880 | | 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | -0.044977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043976 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6567867402 17.8720763325 2 0.7215728509 19.6349960801 3 0.8091133144 22.0170932681 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.130015037347164 @@ 1 2 -108.065228926725922 @@ 1 3 -107.977688463159311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2460 % Double Excitation Contribution (+/-): 0.2530 % / 0.5011 % ||T1||/||T2|| : 11.4727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.860015 | | 5 5 | 1 1 | 41 | | 0.428357 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.022436 | | 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.017548 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.022436 | | 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.017548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8843 % Double Excitation Contribution (+/-): 0.3173 % / 0.7985 % ||T1||/||T2|| : 9.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.445254 | | 1 1 | 2 2 | 15 | | 0.549031 | | 5 5 | 1 1 | 41 | | 0.692743 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.023442 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.021519 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.021321 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.021321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1079 % Double Excitation Contribution (+/-): 0.5969 % / 1.2952 % ||T1||/||T2|| : 7.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.808364 | | 5 5 | 1 1 | 41 | | -0.546574 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.030137 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032099 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032099 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.033848 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.033848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027511 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 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 0.6133971159 16.6913845932 2 0.7406983500 20.1554273862 3 0.8681391175 23.6232670750 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.173404661711402 @@ 2 2 -108.046103427555465 @@ 2 3 -107.918662660045115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2376 % Double Excitation Contribution : 3.7624 % ||T1||/||T2|| : 5.0575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.963528 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.084386 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.050293 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.065522 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047816 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.049399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2751 % Double Excitation Contribution : 3.7249 % ||T1||/||T2|| : 5.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.975166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067502 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.048086 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.060684 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.045712 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.061518 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196240 Printed all double excitations greater than 0.038600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0034 % Double Excitation Contribution : 2.9966 % ||T1||/||T2|| : 5.6895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.979048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 2 2 | 11 21 | 771 | -0.034984 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069590 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.053150 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.037172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034622 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 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 0.5163897860 14.0516808695 2 0.7225648718 19.6619903420 3 0.8542629213 23.2456765672 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.270411991558916 @@ 2 2 -108.064236905822128 @@ 2 3 -107.932538856303211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1570 % Double Excitation Contribution (+/-): 0.2153 % / 0.6278 % ||T1||/||T2|| : 10.8453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.960442 | | 6 5 | 2 1 | 32 | | -0.249175 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.020318 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020350 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.020436 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.029335 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022029 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.022622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9006 % Double Excitation Contribution (+/-): 0.3137 % / 0.7857 % ||T1||/||T2|| : 9.4849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.975657 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.022893 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.023095 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030163 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.022010 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030097 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0137 % Double Excitation Contribution (+/-): 0.2933 % / 0.6930 % ||T1||/||T2|| : 10.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.971431 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025711 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.019927 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019863 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6133971159 16.6913845932 2 0.7406983500 20.1554273862 3 0.8681391175 23.6232670750 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.173404661711402 @@ 3 2 -108.046103427555451 @@ 3 3 -107.918662660045115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2376 % Double Excitation Contribution : 3.7624 % ||T1||/||T2|| : 5.0575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.963528 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.065522 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047816 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.084386 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.050293 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.049399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2751 % Double Excitation Contribution : 3.7249 % ||T1||/||T2|| : 5.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.975166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067502 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.048086 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.061518 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.045735 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.060684 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196240 Printed all double excitations greater than 0.038600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0034 % Double Excitation Contribution : 2.9966 % ||T1||/||T2|| : 5.6895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.979048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069590 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.037172 | | 1 1 3 1 | 4 12 1 2 | 21 25 | 933 | -0.034984 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.053150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034622 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5163897860 14.0516808695 2 0.7225648718 19.6619903420 3 0.8542629213 23.2456765672 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.270411991558916 @@ 3 2 -108.064236905822099 @@ 3 3 -107.932538856303211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1570 % Double Excitation Contribution (+/-): 0.2153 % / 0.6278 % ||T1||/||T2|| : 10.8453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.960442 | | 7 5 | 2 1 | 32 | | -0.249175 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.029335 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022029 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.020318 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020350 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.022622 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.020436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9006 % Double Excitation Contribution (+/-): 0.3137 % / 0.7857 % ||T1||/||T2|| : 9.4849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.975657 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.022893 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.023095 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030097 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.022361 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030163 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0137 % Double Excitation Contribution (+/-): 0.2933 % / 0.6930 % ||T1||/||T2|| : 10.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.971431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025711 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026043 | | 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.019927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019863 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9003533599 24.4998612016 2 0.9042475431 24.6058273162 3 1.2296788422 33.4612634295 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.886448417657604 @@ 4 2 -107.882554234480551 @@ 4 3 -107.557122935397075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3172 % Double Excitation Contribution : 2.6828 % ||T1||/||T2|| : 6.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.696451 | | 3 2 | 1 1 | 7 | | 0.696451 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043092 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040149 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040149 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.032759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4264 % Double Excitation Contribution : 2.5736 % ||T1||/||T2|| : 6.1528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.696866 | | 3 2 | 1 1 | 7 | | 0.696866 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037583 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037583 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037583 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5165 % Double Excitation Contribution : 3.4835 % ||T1||/||T2|| : 5.2637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.980507 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | -0.041492 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.048246 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.058165 | | 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.043748 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.058165 | | 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.043748 | | 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | -0.044991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.037328 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8861199623 24.1125507510 2 0.9055686672 24.6417769313 3 1.2129650003 33.0064566575 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.900681815251929 @@ 4 2 -107.881233110396366 @@ 4 3 -107.573836777238611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2289 % Double Excitation Contribution (+/-): 0.1996 % / 0.5715 % ||T1||/||T2|| : 11.3437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.702562 | | 3 2 | 1 1 | 7 | | 0.702562 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006971 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004959 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.003582 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005222 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007895 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004731 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004917 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005222 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.008237 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.005913 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009223 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.005048 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005222 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007895 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004917 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004731 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004959 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.003582 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006971 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004536 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.006900 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009102 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.006900 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004536 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.008537 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.010160 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.003776 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005222 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.008237 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009223 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.005913 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.005048 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.008537 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.010160 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.003776 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.003630 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005595 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | -0.003618 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003658 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004239 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006643 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004181 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017386 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005050 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005275 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.004570 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005778 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.015909 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007865 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.013583 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010263 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.011483 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.003579 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.004527 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005839 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.006596 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008840 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006437 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010236 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.013550 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005894 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007592 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005174 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.003713 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007865 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.013583 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010263 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011483 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.003579 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004527 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.004570 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005778 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.003630 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005839 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.006596 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010236 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.013550 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005894 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007592 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005174 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.003713 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005050 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005275 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005595 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | -0.003618 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003658 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004239 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006643 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004181 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.015909 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006437 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017386 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008840 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008222 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.004746 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008222 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.004746 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004143 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004143 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006077 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005877 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004162 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007418 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005117 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006077 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007418 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005117 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005877 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.003513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1503 % Double Excitation Contribution (+/-): 0.2068 % / 0.6429 % ||T1||/||T2|| : 10.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.703022 | | 3 2 | 1 1 | 7 | | 0.703022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020463 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0310 % Double Excitation Contribution (+/-): 0.2539 % / 0.7151 % ||T1||/||T2|| : 10.1092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.990599 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.019791 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.019791 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.028496 | | 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021641 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.028496 | | 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021641 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | 0.022245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019688 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 37 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6962244558 18.9452311619 2 0.7130142472 19.4021046280 3 0.7369122359 20.0524019804 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.090577321824966 @@ 5 2 -108.073787530369160 @@ 5 3 -108.049889541668463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7857 % Double Excitation Contribution : 2.2143 % ||T1||/||T2|| : 6.6454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.680142 | | 7 3 | 1 1 | 37 | | 0.680139 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.033152 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197773 Printed all double excitations greater than 0.029761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7416 % Double Excitation Contribution : 3.2584 % ||T1||/||T2|| : 5.4489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.739842 | | 5 1 | 1 2 | 15 | | 0.481740 | | 6 2 | 1 1 | 29 | | 0.290210 | | 7 3 | 1 1 | 37 | | 0.290210 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.038736 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.039471 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.066762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196715 Printed all double excitations greater than 0.036102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4822 % Double Excitation Contribution : 4.5178 % ||T1||/||T2|| : 4.5973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.500577 | | 1 5 | 2 1 | 46 | | 0.274042 | | 5 1 | 1 2 | 15 | | 0.786279 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.049264 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.060970 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.056346 | | 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.047750 | | 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.047751 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.056346 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.058565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042510 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 37 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6118086394 16.6481599509 2 0.6522067926 17.7474496190 3 0.6715843695 18.2747403087 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.174993138136443 @@ 5 2 -108.134594984934338 @@ 5 3 -108.115217408050682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4984 % Double Excitation Contribution (+/-): 0.1552 % / 0.3464 % ||T1||/||T2|| : 14.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.637568 | | 6 2 | 2 1 | 30 | | -0.227809 | | 7 3 | 1 1 | 37 | | 0.637584 | | 7 3 | 2 1 | 38 | | -0.227813 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005082 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.005083 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004956 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009839 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004724 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003298 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003802 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003936 | | 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | 0.003287 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003395 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006889 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003529 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003886 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004345 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.007040 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008577 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003187 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005099 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007305 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003300 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004546 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | -0.002960 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004046 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012094 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003551 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003528 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003886 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004346 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.007042 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005100 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.007307 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003300 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004546 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.002960 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004047 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008576 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003186 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003188 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007197 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009840 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007491 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004725 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004907 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003950 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003395 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003301 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003236 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012095 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004957 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003552 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006888 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003300 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003801 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003936 | | 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | 0.003287 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004863 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004226 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004864 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004226 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003915 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003031 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.002850 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003017 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005974 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005973 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003267 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.002917 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.007761 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003704 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.007761 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003704 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003017 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004430 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004676 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.002877 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003299 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.007171 | | 8 1 3 2 | 2 6 1 1 | 32 20 | (+) 3870 | 0.003053 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006673 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003562 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004943 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005200 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.002932 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.007171 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.002932 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006731 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004067 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003353 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003916 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003030 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.002850 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.007762 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003704 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003017 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005973 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003267 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.002917 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003017 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.007762 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003704 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004430 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004676 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.002877 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005973 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.007171 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.002932 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003300 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006731 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006675 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003561 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004943 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005199 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.007171 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.002932 | | 5 1 3 3 | 7 6 1 1 | 26 23 | (+) 5504 | 0.003053 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004067 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003353 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003887 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003886 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.007196 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007491 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004909 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003951 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003301 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003236 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.002833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4651 % Double Excitation Contribution (+/-): 0.1409 % / 0.3940 % ||T1||/||T2|| : 13.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.673042 | | 6 2 | 2 1 | 30 | | 0.202717 | | 7 3 | 1 1 | 37 | | 0.673054 | | 7 3 | 2 1 | 38 | | -0.202715 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005362 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009770 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009463 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003808 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007151 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004908 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006158 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004680 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.003711 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004901 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003323 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003788 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004032 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004192 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004635 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003078 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004715 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004588 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004002 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005686 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003050 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006312 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008460 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003625 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005006 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003749 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004119 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013131 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003904 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003098 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004034 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004191 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004634 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | -0.003077 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004711 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004592 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006311 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008460 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003626 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005006 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003748 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004119 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004001 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005690 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003051 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003789 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003098 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.009382 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009770 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009463 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.005353 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006160 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004151 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004681 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.003711 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003808 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013132 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.005360 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003903 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004904 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007151 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004909 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003324 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003759 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003759 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004181 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003236 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.002983 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005909 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.002997 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008083 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003943 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005461 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003661 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004767 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004793 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003016 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003454 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003229 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.004470 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.006963 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006382 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.004175 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003037 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.002950 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003009 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005176 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.005770 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.002978 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.002987 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003366 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003740 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003201 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004180 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003236 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.002983 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005460 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003661 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005911 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.002998 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008082 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003944 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004768 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004793 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003016 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003366 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003454 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.002970 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.004469 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003228 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006380 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004175 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003010 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005176 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005770 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002978 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.006964 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.002987 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003039 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.002949 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003741 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003201 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004067 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004195 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003738 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003457 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003216 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004147 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004068 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004195 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003738 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009381 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.005354 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004151 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003457 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003216 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.002925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3750 % Double Excitation Contribution (+/-): 0.1737 % / 0.4514 % ||T1||/||T2|| : 12.6092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.643100 | | 1 5 | 2 1 | 46 | | 0.241131 | | 5 1 | 1 2 | 15 | | 0.651870 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.003610 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003516 | | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004243 | | 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | -0.003580 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.004239 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.006132 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.007734 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004925 | | 5 1 1 1 | 10 3 1 2 | 10 16 | (+) 865 | 0.003689 | | 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004225 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005840 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003624 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.003740 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004243 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.009529 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.007377 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008141 | | 7 1 3 1 | 7 1 1 1 | 43 1 | (+) 43 | 0.003700 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.012062 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004759 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005528 | | 7 1 3 1 | 5 6 1 2 | 41 19 | (-) 1067 | -0.003303 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.012062 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004759 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.008378 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.007988 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005860 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.014453 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003980 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.008530 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003403 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005633 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.007123 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015119 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008303 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.008905 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004794 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003853 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003239 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005633 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.007122 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015119 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004795 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003980 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008302 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.008905 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003239 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003329 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003854 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.008530 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.014454 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003403 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.008903 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.008903 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.007983 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.006895 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.004737 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005725 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006205 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005214 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004234 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.005962 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.003280 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007643 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004117 | | 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | -0.004107 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.013965 | | 6 1 1 2 | 1 3 1 1 | 1 17 | (+) 3719 | 0.003224 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005247 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003760 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008767 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.008176 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005499 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.004464 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.006147 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.003494 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.006546 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005356 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003475 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003674 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004017 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.004464 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007643 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004117 | | 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | -0.004107 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.013965 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005247 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003760 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008767 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.008176 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005499 | | 3 1 5 3 | 2 2 1 1 | 35 19 | (+) 5353 | 0.003224 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.006147 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.003494 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.004464 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.006546 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005356 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003475 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003674 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004017 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.004464 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.003329 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004017 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003162 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5514531770 15.0058042744 2 0.7600750898 20.6826952981 3 0.9209911975 25.0614453299 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.235348600535971 @@ 6 2 -108.026726687737906 @@ 6 3 -107.865810580054074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4243 % Double Excitation Contribution : 3.5757 % ||T1||/||T2|| : 5.1930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.957691 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.078812 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.044897 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.060032 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.047994 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.047534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3822 % Double Excitation Contribution : 3.6178 % ||T1||/||T2|| : 5.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.976136 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.045914 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.063234 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.062858 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.046398 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.063358 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.051321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196349 Printed all double excitations greater than 0.038041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5415 % Double Excitation Contribution : 3.4585 % ||T1||/||T2|| : 5.2834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.975512 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.062852 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055617 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.066594 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196511 Printed all double excitations greater than 0.037194 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4961694186 13.5014566826 2 0.7519467415 20.4615116871 3 0.9112063184 24.7951852247 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.290632358988063 @@ 6 2 -108.034855036127681 @@ 6 3 -107.875595459173198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1350 % Double Excitation Contribution (+/-): 0.2367 % / 0.6282 % ||T1||/||T2|| : 10.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.960461 | | 6 1 | 2 2 | 10 | | -0.250106 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.019066 | | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021607 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.028698 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.019858 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.021894 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.019026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9557 % Double Excitation Contribution (+/-): 0.2729 % / 0.7714 % ||T1||/||T2|| : 9.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.983395 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022663 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.021648 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031032 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.023427 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030894 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022911 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.025633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8673 % Double Excitation Contribution (+/-): 0.3315 % / 0.8013 % ||T1||/||T2|| : 9.3424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.974852 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.032238 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027504 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.024816 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.028789 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021286 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5514531770 15.0058042744 2 0.7600750898 20.6826952981 3 0.9209911975 25.0614453299 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.235348600535957 @@ 7 2 -108.026726687737877 @@ 7 3 -107.865810580054088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4243 % Double Excitation Contribution : 3.5757 % ||T1||/||T2|| : 5.1930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.957691 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.060032 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.047994 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.078812 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.044897 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.047534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3822 % Double Excitation Contribution : 3.6178 % ||T1||/||T2|| : 5.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.976136 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.046398 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.062858 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.063358 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.063234 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.045914 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.051321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196349 Printed all double excitations greater than 0.038041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5415 % Double Excitation Contribution : 3.4585 % ||T1||/||T2|| : 5.2834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.975512 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058128 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055617 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.062852 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.066594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196511 Printed all double excitations greater than 0.037194 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4961694186 13.5014566826 2 0.7519467415 20.4615116871 3 0.9112063184 24.7951852247 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.290632358988049 @@ 7 2 -108.034855036127652 @@ 7 3 -107.875595459173198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1350 % Double Excitation Contribution (+/-): 0.2367 % / 0.6282 % ||T1||/||T2|| : 10.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.960461 | | 7 1 | 2 2 | 10 | | -0.250106 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.019026 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.028698 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.019858 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.019066 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021607 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.021894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9557 % Double Excitation Contribution (+/-): 0.2729 % / 0.7714 % ||T1||/||T2|| : 9.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.983395 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022911 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.023427 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030894 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.021648 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031032 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022663 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.025633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8673 % Double Excitation Contribution (+/-): 0.3315 % / 0.8013 % ||T1||/||T2|| : 9.3424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.974852 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.028789 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025944 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027504 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.032238 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.024816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021286 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6856904552 18.6585864255 2 0.6962244084 18.9452298737 3 1.1838414964 32.2139658021 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.101111322382081 @@ 8 2 -108.090577369165572 @@ 8 3 -107.602960281185119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0878 % Double Excitation Contribution : 1.9122 % ||T1||/||T2|| : 7.1621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.676734 | | 7 2 | 1 1 | 7 | | 0.676736 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008499 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.007635 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.010168 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.006940 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014720 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.006940 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.008439 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008257 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010049 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010049 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008257 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007580 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008499 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.007635 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014720 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.006940 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.010168 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.006940 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.008439 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007580 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008557 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005681 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006594 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006200 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005959 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.017003 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008025 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.005592 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.013135 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.006623 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.005649 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.017003 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.008025 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.005592 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009937 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010024 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006243 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.013134 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.015152 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006525 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008807 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008807 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.005842 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.015152 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006525 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.005842 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007835 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008557 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005681 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006594 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006200 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005959 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.005592 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.013135 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.013135 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.006623 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.005649 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.017003 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.008025 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.017003 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008025 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009937 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010024 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.005592 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006243 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008807 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.005842 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008807 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.015152 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006525 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.015152 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006525 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.005842 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007835 | | 8 1 1 1 | 1 1 1 2 | 1 14 | 4677 | 0.005624 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.008499 | | 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006444 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026905 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.012064 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.007622 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.006940 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.008876 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010115 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.017897 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021477 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007512 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.008610 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.006940 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.010913 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.007635 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.010286 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.008734 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015305 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.006307 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.010067 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.008439 | | 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.005935 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011870 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006652 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010443 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006909 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.005691 | | 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.005935 | | 7 2 2 2 | 2 5 1 1 | 8 31 | 5109 | -0.005624 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.008499 | | 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006444 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021477 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007512 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.008610 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.006940 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010115 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.017896 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.007635 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026905 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.012064 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.007622 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.006940 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015305 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.010286 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.008734 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.006307 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.010066 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.008439 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011869 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006651 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010443 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006909 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.010913 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.008876 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.005691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.005531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7857 % Double Excitation Contribution : 2.2143 % ||T1||/||T2|| : 6.6454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.680142 | | 7 2 | 1 1 | 7 | | 0.680139 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.033143 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.033143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197773 Printed all double excitations greater than 0.029761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5760 % Double Excitation Contribution : 3.4240 % ||T1||/||T2|| : 5.3109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.671511 | | 7 2 | 2 1 | 8 | | -0.671519 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.037394 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.037396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.196546 Printed all double excitations greater than 0.037008 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6522059641 17.7474270739 2 0.6856292979 18.6569222507 3 1.1630726480 31.6488166888 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.134595813451924 @@ 8 2 -108.101172479683768 @@ 8 3 -107.623729129580369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4651 % Double Excitation Contribution (+/-): 0.1409 % / 0.3940 % ||T1||/||T2|| : 13.6363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.673052 | | 6 3 | 2 1 | 16 | | -0.202717 | | 7 2 | 1 1 | 7 | | 0.673043 | | 7 2 | 2 1 | 8 | | -0.202714 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004191 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004701 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005874 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003917 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004668 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004151 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004667 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003917 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003759 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004191 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009383 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005874 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005354 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004702 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003759 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004180 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003236 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.002983 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008083 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003943 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.002998 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005461 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003661 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004768 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004793 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003016 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005909 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006383 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.004175 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003037 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.002949 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003009 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003454 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006963 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.002987 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004470 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003366 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003216 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005176 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.005769 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.002977 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003229 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003740 | | 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003201 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004180 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003236 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.002983 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005910 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.002997 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005461 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003661 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008083 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003943 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004767 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004793 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003016 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003454 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.002970 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004470 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003229 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006383 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.004176 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003009 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005176 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005770 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.002977 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003366 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003216 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006963 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.002987 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003037 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.002949 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003741 | | 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003201 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004033 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004067 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004195 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004635 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.003078 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012794 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004711 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.003563 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003131 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004715 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004591 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006313 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008462 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010110 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003640 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004106 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003457 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005126 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003737 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003625 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005006 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003749 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004119 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007154 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004908 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004146 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004001 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005687 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003050 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004901 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003323 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004033 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004068 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004195 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004635 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003078 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009383 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010110 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003640 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005354 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004106 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003457 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004715 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004591 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006313 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008462 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003738 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012794 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004711 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.003563 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007153 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003625 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005006 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003749 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004119 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004908 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004147 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004001 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005687 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003050 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004901 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003323 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005126 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004151 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.002925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3002 % Double Excitation Contribution (+/-): 0.1738 % / 0.5260 % ||T1||/||T2|| : 11.9123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.680824 | | 7 2 | 1 1 | 7 | | -0.680786 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004278 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004276 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.003840 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.006209 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006314 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.003377 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004246 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.004297 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003710 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004916 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | -0.003725 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.003711 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.004841 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004915 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004297 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003815 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004278 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004276 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.003840 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009613 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.003628 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.006314 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.005899 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006210 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.003377 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004245 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003815 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004305 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.005724 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003776 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016357 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006240 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.006139 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005723 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003776 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | -0.004105 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004357 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.009996 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.010771 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004105 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006293 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.006655 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004181 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003357 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003421 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003537 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.006144 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003377 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.005208 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005900 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.004342 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.006144 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003538 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003941 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004305 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016359 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | -0.006238 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006142 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005723 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003776 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.005723 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | -0.003776 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.010771 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.006293 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004356 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003422 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | 0.004342 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.006144 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003537 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006655 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.004174 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005208 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005901 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003538 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003378 | | 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.006144 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003358 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003941 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004261 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004278 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004276 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.004861 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.013500 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004871 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | -0.003759 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.003537 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.005069 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.005081 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.006620 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.008996 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.010818 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.004976 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.004401 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006410 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003840 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.003708 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.005173 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.003944 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.004390 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.007692 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005062 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004245 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004282 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005970 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005251 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003476 | | 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003390 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004261 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004278 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004276 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004861 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009611 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010821 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003629 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004975 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005898 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004400 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.005071 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.005087 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006620 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008997 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003840 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013501 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004871 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.003758 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007695 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003708 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005173 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003943 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004389 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005062 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004246 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004283 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005970 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005252 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003475 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.003726 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006410 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004840 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003538 | | 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | 0.003390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9033 % Double Excitation Contribution (+/-): 0.2816 % / 0.8151 % ||T1||/||T2|| : 9.4965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.664400 | | 7 2 | 2 1 | 8 | | 0.664418 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.004303 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.008514 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.011101 | | 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004236 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007259 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008351 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.016130 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008352 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005852 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007258 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | -0.004303 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006063 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.011102 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.008513 | | 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004237 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007030 | | 6 3 1 1 | 6 2 2 1 | 14 2 | (-) 1365 | 0.004223 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.006557 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008920 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.010525 | | 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | -0.006224 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005810 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.008770 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005810 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004629 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007104 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007093 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.009191 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005105 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.007317 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.005358 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | 0.004847 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.004517 | | 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | -0.004950 | | 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | 0.006225 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008919 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.010526 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004628 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007030 | | 5 2 3 1 | 8 2 1 1 | 27 2 | (-) 2898 | 0.004223 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.008770 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.006557 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | 0.005105 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.006301 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007106 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007092 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.007316 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.005358 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.004517 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.004847 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.009190 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005105 | | 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | -0.004950 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004190 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016705 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004967 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.013921 | | 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004647 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.009335 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.016147 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.009447 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.013830 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.018072 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005450 | | 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | 0.004595 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.011001 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005548 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006724 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.016776 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008501 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004540 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005606 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.007773 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006468 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.007574 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.009161 | | 6 1 3 1 | 6 3 1 2 | 20 16 | (-) 4746 | 0.004668 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | -0.004436 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.008911 | | 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004787 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005606 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004190 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006064 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.018072 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005450 | | 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | 0.004594 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.009337 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.016149 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.009448 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.013831 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016705 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004966 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.016778 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005548 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006724 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008500 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004540 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.007772 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006467 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.007574 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.009160 | | 8 3 1 3 | 2 1 1 1 | 2 34 | (-) 5178 | 0.004668 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | -0.004436 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.008910 | | 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004787 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.016129 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.011000 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005852 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.013920 | | 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.004189 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -108.7868017775805782 Iter. 1: Coupled cluster CCSD energy : -108.7917250469268993 Iter. 2: Coupled cluster CCSD energy : -108.7964824917279998 Iter. 3: Coupled cluster CCSD energy : -108.7964355206513432 Iter. 4: Coupled cluster CCSD energy : -108.7964893501195860 Iter. 5: Coupled cluster CCSD energy : -108.7964949423092236 Iter. 6: Coupled cluster CCSD energy : -108.7964960221171111 Iter. 7: Coupled cluster CCSD energy : -108.7964963196402124 Iter. 8: Coupled cluster CCSD energy : -108.7964963171495896 CCSD energy converged to within 0.10D-07 is -108.796496317150 Final 2-norm of the CC vector function: 1.49635621D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4699746203 Total RSTAR energy: -108.7868017776 Total CCSD energy: -108.7964963171 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7272208558 19.7886861114 2 0.7653484242 20.8261900259 3 0.8211449491 22.3444907021 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.069275461398135 @@ 1 2 -108.031147892931543 @@ 1 3 -107.975351368047697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0012 % Double Excitation Contribution : 4.9988 % ||T1||/||T2|| : 4.3594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.929570 | | 1 1 | 2 2 | 15 | | -0.202003 | | 5 5 | 1 1 | 41 | | -0.201636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.053150 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.069802 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.052800 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.069802 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.052800 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.046618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194937 Printed all double excitations greater than 0.044716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6287 % Double Excitation Contribution : 4.3713 % ||T1||/||T2|| : 4.6772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.265196 | | 1 1 | 2 2 | 15 | | 0.403563 | | 2 2 | 1 1 | 27 | | -0.207461 | | 3 3 | 1 1 | 34 | | -0.207461 | | 5 5 | 1 1 | 41 | | 0.796117 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.065213 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.057943 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.048618 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.043368 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.043368 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.047684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3856 % Double Excitation Contribution : 5.6144 % ||T1||/||T2|| : 4.1002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.829650 | | 5 5 | 1 1 | 41 | | -0.478934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.058154 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.056116 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.056116 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.070876 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.050062 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.070876 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.050062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194305 Printed all double excitations greater than 0.047389 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6546626118 17.8142758585 2 0.7204360284 19.6040615684 3 0.8158839850 22.2013325859 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.141833705317751 @@ 1 2 -108.076060288715752 @@ 1 3 -107.980612332175554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0640 % Double Excitation Contribution (+/-): 0.2596 % / 0.6764 % ||T1||/||T2|| : 10.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.852883 | | 5 5 | 1 1 | 41 | | 0.439650 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.024912 | | 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.019648 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.024912 | | 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.019648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6886 % Double Excitation Contribution (+/-): 0.2558 % / 1.0556 % ||T1||/||T2|| : 8.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.452854 | | 1 1 | 2 2 | 15 | | 0.573877 | | 5 5 | 1 1 | 41 | | 0.665516 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.023095 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.027940 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.023335 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.023335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0829 % Double Excitation Contribution (+/-): 0.4280 % / 1.4892 % ||T1||/||T2|| : 7.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.787604 | | 5 5 | 1 1 | 41 | | -0.569313 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.036995 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032693 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032693 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.033961 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.033961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027692 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6081471333 16.5485253012 2 0.7379109238 20.0795776589 3 0.8626964283 23.4751639660 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.188349183819568 @@ 2 2 -108.058585393399269 @@ 2 3 -107.933799888886512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3515 % Double Excitation Contribution : 5.6485 % ||T1||/||T2|| : 4.0870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.953186 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.115801 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061735 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.075069 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.052184 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.051754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194269 Printed all double excitations greater than 0.047533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1686 % Double Excitation Contribution : 4.8314 % ||T1||/||T2|| : 4.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.969897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080115 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.065220 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.050071 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067036 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195109 Printed all double excitations greater than 0.043961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0272 % Double Excitation Contribution : 3.9728 % ||T1||/||T2|| : 4.9164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.974679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | -0.040883 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069326 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050068 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.042336 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046224 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.043890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039864 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5138341422 13.9821382638 2 0.7195767141 19.5806784359 3 0.8480641742 23.0770000789 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.282662174941763 @@ 2 2 -108.076919603050328 @@ 2 3 -107.948432142948320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9119 % Double Excitation Contribution (+/-): 0.1849 % / 0.9032 % ||T1||/||T2|| : 9.5341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.958181 | | 6 5 | 2 1 | 32 | | -0.252181 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022255 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036856 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026013 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6629 % Double Excitation Contribution (+/-): 0.2733 % / 1.0638 % ||T1||/||T2|| : 8.5901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.974973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.023716 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.024236 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.033739 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.024461 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033147 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7642 % Double Excitation Contribution (+/-): 0.2786 % / 0.9573 % ||T1||/||T2|| : 8.9396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.972621 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.024905 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025400 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022234 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6081471333 16.5485253012 2 0.7379109238 20.0795776589 3 0.8626964283 23.4751639660 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.188349183819568 @@ 3 2 -108.058585393399241 @@ 3 3 -107.933799888886512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3515 % Double Excitation Contribution : 5.6485 % ||T1||/||T2|| : 4.0870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.953186 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.075069 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.052184 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.115801 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061735 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.051754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194269 Printed all double excitations greater than 0.047533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1686 % Double Excitation Contribution : 4.8314 % ||T1||/||T2|| : 4.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.969897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080115 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.067036 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.050186 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.065220 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195109 Printed all double excitations greater than 0.043961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0272 % Double Excitation Contribution : 3.9728 % ||T1||/||T2|| : 4.9164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.974679 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069326 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.042336 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | -0.040883 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050068 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046224 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.043890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039864 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5138341422 13.9821382638 2 0.7195767141 19.5806784359 3 0.8480641742 23.0770000789 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.282662174941763 @@ 3 2 -108.076919603050314 @@ 3 3 -107.948432142948334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9119 % Double Excitation Contribution (+/-): 0.1849 % / 0.9032 % ||T1||/||T2|| : 9.5341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.958181 | | 7 5 | 2 1 | 32 | | -0.252181 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036856 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026013 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022255 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6629 % Double Excitation Contribution (+/-): 0.2733 % / 1.0638 % ||T1||/||T2|| : 8.5901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.974973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.023716 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.024236 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.033147 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.024721 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033739 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7642 % Double Excitation Contribution (+/-): 0.2786 % / 0.9573 % ||T1||/||T2|| : 8.9396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.972621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.024905 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025400 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022234 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8925334930 24.2870717994 2 0.8956995597 24.3732248547 3 1.1192672786 30.4568119514 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.903962824109556 @@ 4 2 -107.900796757486205 @@ 4 3 -107.677229038558181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2151 % Double Excitation Contribution : 3.7849 % ||T1||/||T2|| : 5.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.692455 | | 3 2 | 1 1 | 7 | | 0.692455 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044453 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041784 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041784 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.038910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2209 % Double Excitation Contribution : 3.7791 % ||T1||/||T2|| : 5.0459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.692490 | | 3 2 | 1 1 | 7 | | 0.692490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011290 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011290 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.016891 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014575 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012407 | | 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | 0.010642 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016891 | | 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.010642 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012407 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.020913 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016387 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.032678 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019121 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016891 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012407 | | 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.010642 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.014575 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.016891 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012407 | | 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | 0.010642 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.014734 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.014734 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.014734 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.014734 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.028908 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010628 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.020913 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.032678 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016387 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019121 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.028908 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010628 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010387 | | 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010599 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.008922 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010387 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038286 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.011142 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010387 | | 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010599 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010343 | | 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | -0.009467 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.038286 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.032003 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.024828 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010599 | | 2 1 3 1 | 6 2 1 2 | 19 15 | 1785 | -0.008352 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.014657 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.012334 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.032497 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.016399 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013181 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | 0.009920 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.032003 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.024828 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010599 | | 4 2 1 2 | 3 6 2 1 | 6 32 | 2163 | 0.008352 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010343 | | 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | 0.009467 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.008922 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.014657 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.032497 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.016399 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013181 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.009920 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.011142 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010387 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.038286 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.012334 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.038286 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.009920 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.009920 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.009505 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.010420 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.009988 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009142 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.031623 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.019842 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.009505 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.010420 | | 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008368 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010516 | | 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.007959 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.008368 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.009988 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009142 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.031623 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.019842 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010516 | | 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.007959 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | 0.008368 | | 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008368 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013951 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013951 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.015308 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.013737 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.009688 | | 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.008422 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.008333 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.017716 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.013737 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.009688 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.017716 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.013737 | | 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.008422 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.008333 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.015308 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.013737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.007776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6419 % Double Excitation Contribution : 91.3581 % ||T1||/||T2|| : 0.3076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.287404 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.569051 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.670147 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.196794 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.196794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.058794 Printed all double excitations greater than 0.191163 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8785227001 23.9058187307 2 0.8971157930 24.4117625231 3 1.1035048566 30.0278946312 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.917973617008826 @@ 4 2 -107.899380524188672 @@ 4 3 -107.692991460525732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9441 % Double Excitation Contribution (+/-): 0.2038 % / 0.8521 % ||T1||/||T2|| : 9.6800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.701556 | | 3 2 | 1 1 | 7 | | 0.701556 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005369 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005369 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006930 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005475 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004364 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004894 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008583 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005337 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006245 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005185 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009815 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007964 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014873 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008989 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004894 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008583 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006245 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005337 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005475 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004364 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006930 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.007468 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.008373 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.007468 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.010388 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.014654 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.004966 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004709 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005185 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009815 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.014873 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007964 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008989 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.010388 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.014654 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004709 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.004966 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004817 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004411 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005341 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006059 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017522 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004893 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005777 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005698 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005174 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016193 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008921 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016830 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010544 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012616 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005373 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.004177 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005907 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007535 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007383 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006086 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011295 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016681 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005915 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008600 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006591 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.004972 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008921 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016830 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010544 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012616 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005373 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004177 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005698 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005174 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004817 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005907 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007535 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011295 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016681 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005915 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008600 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006591 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.004972 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004893 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005777 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004411 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005341 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006059 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016193 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006086 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017522 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007383 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005333 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005319 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004964 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004462 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.015348 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009611 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005333 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005319 | | 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004238 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004586 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004964 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004462 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015348 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009611 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004586 | | 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004238 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006737 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006737 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006097 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006405 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004610 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005435 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005019 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004514 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.009548 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007008 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005435 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006097 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.009548 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007008 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.005019 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004514 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006405 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.004110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8385 % Double Excitation Contribution (+/-): 0.2124 % / 0.9491 % ||T1||/||T2|| : 9.2247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.701870 | | 3 2 | 1 1 | 7 | | 0.701870 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008174 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004541 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005669 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005669 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007192 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005723 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004590 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007192 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005890 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010741 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008297 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015994 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009596 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007192 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005723 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004590 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007192 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004533 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.007599 | | 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.004405 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004533 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.004405 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004533 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005514 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004533 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011506 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015361 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005262 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.004694 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005890 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010741 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.015994 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008297 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009596 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.011506 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.015361 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004694 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005262 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005283 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005400 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005228 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004511 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005283 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006169 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020497 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004820 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005706 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005283 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005400 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005784 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005288 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017771 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008640 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016993 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010218 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012479 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005400 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005818 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007459 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008468 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005866 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011029 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016677 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005787 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008575 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006685 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005045 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008640 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.016993 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010218 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.012479 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005400 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005784 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005288 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005228 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005818 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007459 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011029 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.016677 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005787 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008575 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006685 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005045 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004820 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005706 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004511 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005283 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006169 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017771 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005866 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020497 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008468 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005045 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005045 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005341 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005461 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.004741 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.015301 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.009840 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.005341 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.005461 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004689 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004741 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015301 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009840 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004689 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006940 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006940 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007109 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.004492 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006045 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004857 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005029 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004671 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010697 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009068 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004738 | | 6 5 3 1 | 5 6 1 2 | 19 20 | (-) 4780 | -0.004356 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.004492 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.005029 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007109 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.010697 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009068 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.004671 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006045 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004857 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.004738 | | 6 7 3 3 | 3 2 1 1 | 17 38 | (-) 5228 | 0.004356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.004311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0052 % Double Excitation Contribution (+/-): 0.9048 % / 99.0900 % ||T1||/||T2|| : 0.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.004844 | | 2 3 | 2 1 | 15 | | -0.001631 | | 3 2 | 1 1 | 7 | | 0.004844 | | 3 2 | 2 1 | 8 | | 0.001631 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.596104 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.693904 | | 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.207514 | | 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.207514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.001446 Printed all double excitations greater than 0.199995 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6887944312 18.7430499089 2 0.7084695325 19.2784366504 3 0.7376975128 20.0737704507 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.107701885954143 @@ 5 2 -108.088026784631580 @@ 5 3 -108.058798804379279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5493 % Double Excitation Contribution : 3.4507 % ||T1||/||T2|| : 5.2895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.674931 | | 7 3 | 1 1 | 37 | | 0.674931 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.059519 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.059519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.037152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3564 % Double Excitation Contribution : 4.6436 % ||T1||/||T2|| : 4.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.734447 | | 5 1 | 1 2 | 15 | | 0.473964 | | 6 2 | 1 1 | 29 | | 0.289969 | | 7 3 | 1 1 | 37 | | 0.289969 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.047545 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.048007 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.077400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4720 % Double Excitation Contribution : 5.5280 % ||T1||/||T2|| : 4.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.485909 | | 1 5 | 2 1 | 46 | | 0.325253 | | 5 1 | 1 2 | 15 | | 0.768649 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.058268 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.066799 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054977 | | 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.048150 | | 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.048150 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054977 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.054625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194393 Printed all double excitations greater than 0.047023 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6056782482 16.4813435188 2 0.6474243467 17.6173126449 3 0.6686169187 18.1939918646 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.190818068972462 @@ 5 2 -108.149071970451317 @@ 5 3 -108.127879398429172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3929 % Double Excitation Contribution (+/-): 0.1509 % / 0.4563 % ||T1||/||T2|| : 12.7949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.638615 | | 6 2 | 2 1 | 30 | | -0.230866 | | 7 3 | 1 1 | 37 | | 0.638615 | | 7 3 | 2 1 | 38 | | -0.230866 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005735 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.005735 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004364 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009235 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004052 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003631 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005025 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007398 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003135 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003928 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003942 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.005977 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.009936 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004748 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007593 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003425 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005214 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003911 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012149 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003365 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003135 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003928 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003942 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.005977 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004748 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.007593 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003425 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005214 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.003911 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.009936 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007054 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009235 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007965 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004052 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.003903 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004397 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003290 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003432 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012149 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004364 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003365 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007398 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003631 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005025 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.005739 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004891 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.005739 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004891 | | 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003404 | | 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003404 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003844 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003395 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003241 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004114 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008363 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008363 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004775 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004087 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009048 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004336 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009048 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004336 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004114 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005116 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006089 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003798 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003472 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003390 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009089 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005593 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003766 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003151 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003723 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005073 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006754 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003384 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004061 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009089 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004061 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006674 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003390 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004001 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005499 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003128 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003844 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003395 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003241 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009048 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004336 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004114 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008363 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004775 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004087 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004114 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009048 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004336 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005116 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006089 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003798 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008363 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009089 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004061 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003390 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003472 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006674 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003390 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005593 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003766 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003723 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005073 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006754 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003384 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009089 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004061 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003151 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004001 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005499 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003128 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003928 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003928 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.007054 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007965 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.003903 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004397 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003290 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.003117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3501 % Double Excitation Contribution (+/-): 0.1266 % / 0.5233 % ||T1||/||T2|| : 12.3642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.671802 | | 6 2 | 2 1 | 30 | | 0.205573 | | 7 3 | 1 1 | 37 | | 0.671802 | | 7 3 | 2 1 | 38 | | -0.205573 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004607 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008959 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010506 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004300 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007777 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006097 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.005906 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005490 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.003955 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005135 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003951 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004015 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003491 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004022 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004244 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004243 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004197 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004199 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006731 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005775 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009279 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003562 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005729 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003495 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004198 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013044 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003530 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003491 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004022 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004244 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004243 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004197 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005775 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009279 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003562 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005729 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003495 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004198 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004199 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006731 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004015 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007541 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008959 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010506 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004475 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.005906 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003785 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005490 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.003955 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004300 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013044 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004607 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003530 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005135 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007777 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006097 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003951 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003877 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003877 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004165 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003637 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003367 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004091 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008559 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004668 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003954 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009516 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004705 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005630 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004281 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005340 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006292 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004109 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003649 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003615 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003516 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003533 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005191 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009055 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005690 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.006888 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005202 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003362 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005217 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007284 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003777 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004270 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003509 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005205 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004165 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003637 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003367 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005630 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004281 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003649 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008558 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004668 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003615 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003954 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004091 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009516 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004705 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005340 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006292 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004109 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003509 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003516 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005191 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003533 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005690 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006888 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003362 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005217 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007284 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003777 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009055 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004270 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005202 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005205 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004082 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005519 | | 6 4 3 1 | 1 3 1 2 | 15 6 | (-) 6258 | 0.003229 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005998 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004680 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003305 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006188 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004082 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005519 | | 4 3 5 2 | 2 7 1 1 | 24 13 | (-) 6442 | -0.003229 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005998 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007541 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004475 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003785 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004680 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003305 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.003225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1511 % Double Excitation Contribution (+/-): 0.1612 % / 0.6876 % ||T1||/||T2|| : 10.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.651129 | | 1 5 | 2 1 | 46 | | 0.243338 | | 5 1 | 1 2 | 15 | | 0.648338 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003969 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.005716 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.009197 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004174 | | 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004848 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005820 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.003741 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.012142 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.007068 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.009281 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.012518 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004687 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005725 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.012518 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004687 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.011257 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009509 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005320 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.015495 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004895 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.009667 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.006679 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006877 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017678 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.007651 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.010695 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005157 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003842 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.006679 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006877 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017678 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005157 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004895 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.007651 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.010695 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003842 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.009667 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.015495 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.011088 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.011088 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.008858 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007595 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | 0.004123 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.004962 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006286 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006613 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.004766 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004998 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | 0.006145 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006606 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.005621 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.004587 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.003853 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003990 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.015065 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005863 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009196 | | 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | -0.004897 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003990 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.014028 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (-) 3695 | -0.003895 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004900 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015343 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.007361 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.010634 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005149 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.008317 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.004014 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.004766 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007375 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.006561 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005014 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004318 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.005149 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.003853 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.015065 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005863 | | 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | -0.004897 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003990 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.004587 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003990 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009196 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.014028 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (-) 5329 | -0.003895 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004900 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015343 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.007361 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.010634 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.008317 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.004014 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.004766 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005149 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007375 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.006561 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005014 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004318 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.005149 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004318 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.003685 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5484818495 14.9249503400 2 0.7572790930 20.6066123540 3 0.9163337156 24.9347088004 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.248014467611682 @@ 6 2 -108.039217224143158 @@ 6 3 -107.880162601525939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1251 % Double Excitation Contribution : 4.8749 % ||T1||/||T2|| : 4.4174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.950171 | | 6 1 | 2 2 | 10 | | -0.196868 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102609 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.047446 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066105 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.057066 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.053362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0368 % Double Excitation Contribution : 4.9632 % ||T1||/||T2|| : 4.3759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.968478 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.050714 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.069237 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067674 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.051126 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.061662 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.048666 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.060130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194974 Printed all double excitations greater than 0.044556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4374 % Double Excitation Contribution : 4.5626 % ||T1||/||T2|| : 4.5735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.968556 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049031 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.057417 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.048723 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.074916 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046941 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.059830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195384 Printed all double excitations greater than 0.042720 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4942510407 13.4492549646 2 0.7481871509 20.3592080229 3 0.9068576606 24.6768522264 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.302245276450194 @@ 6 2 -108.048309166291972 @@ 6 3 -107.889638656548939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9454 % Double Excitation Contribution (+/-): 0.2074 % / 0.8472 % ||T1||/||T2|| : 9.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.958315 | | 6 1 | 2 2 | 10 | | -0.254113 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025243 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035519 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021195 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.024185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6461 % Double Excitation Contribution (+/-): 0.1970 % / 1.1569 % ||T1||/||T2|| : 8.5359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.980806 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025358 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034614 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035036 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025595 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.035648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.2826 % / 1.0844 % ||T1||/||T2|| : 8.4944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.974719 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.029669 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024658 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.027371 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028187 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.031217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023383 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5484818495 14.9249503400 2 0.7572790930 20.6066123540 3 0.9163337156 24.9347088004 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.248014467611682 @@ 7 2 -108.039217224143130 @@ 7 3 -107.880162601525953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1251 % Double Excitation Contribution : 4.8749 % ||T1||/||T2|| : 4.4174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.950171 | | 7 1 | 2 2 | 10 | | -0.196868 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066105 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.057066 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102609 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.047446 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.053362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0368 % Double Excitation Contribution : 4.9632 % ||T1||/||T2|| : 4.3759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.968478 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.051126 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067674 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.061662 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.069237 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.050714 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.048666 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.060130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194974 Printed all double excitations greater than 0.044556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4374 % Double Excitation Contribution : 4.5626 % ||T1||/||T2|| : 4.5735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.968556 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049031 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046941 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.059830 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.048723 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.057417 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.074916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195384 Printed all double excitations greater than 0.042720 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4942510407 13.4492549646 2 0.7481871509 20.3592080229 3 0.9068576606 24.6768522264 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.302245276450179 @@ 7 2 -108.048309166291958 @@ 7 3 -107.889638656548954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9454 % Double Excitation Contribution (+/-): 0.2074 % / 0.8472 % ||T1||/||T2|| : 9.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.958315 | | 7 1 | 2 2 | 10 | | -0.254113 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035519 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021195 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025243 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.024185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6461 % Double Excitation Contribution (+/-): 0.1970 % / 1.1569 % ||T1||/||T2|| : 8.5359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.980806 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025595 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035036 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034614 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025358 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.035648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6330 % Double Excitation Contribution (+/-): 0.2826 % / 1.0844 % ||T1||/||T2|| : 8.4944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.974719 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028187 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.031217 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024658 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.029669 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.027371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023383 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6812179643 18.5368837570 2 0.6887944312 18.7430499079 3 1.1740680737 31.9480174435 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.115278352859690 @@ 8 2 -108.107701885992967 @@ 8 3 -107.622428243399597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5246 % Double Excitation Contribution : 2.4754 % ||T1||/||T2|| : 6.2768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.674051 | | 7 2 | 1 1 | 7 | | 0.674051 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010760 | | 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006532 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012075 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009376 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009190 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.015770 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009190 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012350 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007694 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008191 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010729 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010729 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007694 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008191 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007484 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010760 | | 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006532 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012075 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.015770 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009190 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009376 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009190 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012350 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007484 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008304 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006341 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007383 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006721 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018835 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009368 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007482 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007005 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.017418 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.009530 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007093 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009788 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.018835 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009368 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007482 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010288 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012770 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008130 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017418 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007093 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018862 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008819 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010187 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010187 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007176 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018862 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.008819 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007176 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011317 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008304 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006341 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007383 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006721 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007482 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.017418 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017418 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.009530 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007093 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009788 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.018835 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009368 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018835 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009368 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010288 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012770 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007482 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008130 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007005 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007093 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010187 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007176 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010187 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018862 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.008819 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018862 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008819 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007176 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011317 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.010760 | | 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006532 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026170 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015723 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009190 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006883 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007124 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.009351 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.019511 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018180 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009328 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.006999 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009190 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011096 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012075 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011754 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.008817 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.016599 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012374 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012350 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013431 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006352 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010503 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007685 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.010760 | | 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006532 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018180 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009328 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.006999 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009190 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.009351 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.019511 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012075 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026170 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015723 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009190 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006883 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.016599 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011754 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.008817 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012374 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012350 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013431 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006352 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010503 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007685 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011096 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.006293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5493 % Double Excitation Contribution : 3.4507 % ||T1||/||T2|| : 5.2895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.674931 | | 7 2 | 1 1 | 7 | | 0.674931 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.059519 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.059519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.037152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1973 % Double Excitation Contribution : 5.8027 % ||T1||/||T2|| : 4.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.662437 | | 7 2 | 2 1 | 8 | | -0.662446 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.053524 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.050453 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.053523 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.050453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.194111 Printed all double excitations greater than 0.048178 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6474246610 17.6173211981 2 0.6771503839 18.4261992642 3 1.1173958626 30.4058881316 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.149071656127759 @@ 8 2 -108.119345933248837 @@ 8 3 -107.679100454557371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3501 % Double Excitation Contribution (+/-): 0.1266 % / 0.5233 % ||T1||/||T2|| : 12.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.671801 | | 6 3 | 2 1 | 16 | | -0.205577 | | 7 2 | 1 1 | 7 | | 0.671800 | | 7 2 | 2 1 | 8 | | -0.205577 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004023 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004530 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005951 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004078 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003501 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004942 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003501 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003786 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004942 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004078 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003877 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004023 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007541 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005951 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004474 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004530 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003877 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004165 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003637 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003367 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009514 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004705 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004088 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.003649 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004670 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003953 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005631 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004282 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005342 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006291 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004107 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008561 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003618 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005694 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006887 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005200 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003361 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003517 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009053 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004270 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005191 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003509 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003305 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005217 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007282 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003777 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003534 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005204 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004165 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003637 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003367 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008561 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004670 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003618 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003953 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005631 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004282 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009514 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004705 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005342 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006291 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004088 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004107 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.003649 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003517 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005191 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005694 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006887 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003361 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005217 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007282 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003777 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003509 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003305 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009053 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004270 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003534 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005200 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005204 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003489 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004081 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005518 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004244 | | 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003229 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013175 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006007 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004248 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004190 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005778 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009280 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008828 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004523 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003444 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004681 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005315 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006001 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003562 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005729 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003495 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004197 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007775 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006097 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006186 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004195 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006732 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005136 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003951 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003489 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004081 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005518 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004244 | | 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003229 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007541 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008828 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004523 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004474 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003444 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004681 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004248 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004190 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005778 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009280 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006001 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013175 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006007 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007775 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003562 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005729 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003495 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004197 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006097 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006186 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004195 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006732 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005136 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003951 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005315 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.003225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9667 % Double Excitation Contribution (+/-): 0.1560 % / 0.8773 % ||T1||/||T2|| : 9.7864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.678438 | | 7 2 | 1 1 | 7 | | -0.678438 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030532 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1447 % Double Excitation Contribution (+/-): 0.8242 % / 76.0311 % ||T1||/||T2|| : 0.5488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.448963 | | 8 1 | 1 2 | 4 | | -0.108769 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.569046 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.569051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.096218 Printed all double excitations greater than 0.175334 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -108.7964963171495896 Iter. 1: Coupled cluster CC3 energy : -108.8068538670271579 Iter. 2: Coupled cluster CC3 energy : -108.8068864017692619 Iter. 3: Coupled cluster CC3 energy : -108.8070873515518002 Iter. 4: Coupled cluster CC3 energy : -108.8070883742158657 Iter. 5: Coupled cluster CC3 energy : -108.8070881517452761 Iter. 6: Coupled cluster CC3 energy : -108.8070883248673937 Iter. 7: Coupled cluster CC3 energy : -108.8070883868734882 Iter. 8: Coupled cluster CC3 energy : -108.8070883872957353 CC3 energy converged to within 0.10D-07 is -108.807088387296 Final 2-norm of the CC vector function: 5.12417304D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4699746203 Total RSTAR energy: -108.7964963171 Total CC3 energy: -108.8070883873 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.821145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7250074161 19.7284553551 2 0.7638182439 20.7845517019 3 0.8189443872 22.2846103670 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.082080971178002 @@ 1 2 -108.043270143375040 @@ 1 3 -107.988144000083793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6422 % Double Excitation Contribution : 6.3578 % ||T1||/||T2|| : 3.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.925152 | | 1 1 | 2 2 | 15 | | -0.193878 | | 5 5 | 1 1 | 41 | | -0.195588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063712 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081975 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057975 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081975 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057975 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193538 Printed all double excitations greater than 0.050429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8035 % Double Excitation Contribution : 5.1965 % ||T1||/||T2|| : 4.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.247962 | | 1 1 | 2 2 | 15 | | 0.408576 | | 2 2 | 1 1 | 27 | | -0.207759 | | 3 3 | 1 1 | 34 | | -0.207759 | | 5 5 | 1 1 | 41 | | 0.793784 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.072280 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.063825 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.053786 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050994 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050994 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.051245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6809 % Double Excitation Contribution : 7.3191 % ||T1||/||T2|| : 3.5585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.821998 | | 5 5 | 1 1 | 41 | | -0.475678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.068926 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.068893 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.068893 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.083053 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.055014 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.083053 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.055014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192542 Printed all double excitations greater than 0.054108 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= 0.818944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.725005 19.728379 2 0.763818 20.784532 3 0.818942 22.284548 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.988146291737834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6422 % Double Excitation Contribution : 6.3578 % ||T1||/||T2|| : 3.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.925152 | | 1 1 | 2 2 | 15 | | -0.193877 | | 5 5 | 1 1 | 41 | | -0.195592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063712 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081975 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057975 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081975 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057975 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193538 Printed all double excitations greater than 0.050429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8035 % Double Excitation Contribution : 5.1965 % ||T1||/||T2|| : 4.2712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.247977 | | 1 1 | 2 2 | 15 | | 0.408567 | | 2 2 | 1 1 | 27 | | -0.207759 | | 3 3 | 1 1 | 34 | | -0.207759 | | 5 5 | 1 1 | 41 | | 0.793785 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.072280 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.063825 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.053786 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050994 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050994 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.051245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6809 % Double Excitation Contribution : 7.3191 % ||T1||/||T2|| : 3.5585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.822004 | | 5 5 | 1 1 | 41 | | -0.475667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.068926 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.068892 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.068892 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.083053 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.055014 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.083053 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.055014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192542 Printed all double excitations greater than 0.054108 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= 0.763818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.725022 19.728858 2 0.763830 20.784873 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.043258327344915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6684 % Double Excitation Contribution : 6.3316 % ||T1||/||T2|| : 3.8463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.925293 | | 1 1 | 2 2 | 15 | | -0.193852 | | 5 5 | 1 1 | 41 | | -0.195622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063468 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081748 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057907 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081748 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057907 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193565 Printed all double excitations greater than 0.050325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8193 % Double Excitation Contribution : 5.1807 % ||T1||/||T2|| : 4.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.248231 | | 1 1 | 2 2 | 15 | | 0.408520 | | 2 2 | 1 1 | 27 | | -0.207718 | | 3 3 | 1 1 | 34 | | -0.207718 | | 5 5 | 1 1 | 41 | | 0.793850 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.072117 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.063702 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.053668 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050851 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050851 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.051158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194750 Printed all double excitations greater than 0.045522 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.725022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.725033 19.729145 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.082055628451897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6864 % Double Excitation Contribution : 6.3136 % ||T1||/||T2|| : 3.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.925388 | | 1 1 | 2 2 | 15 | | -0.193865 | | 5 5 | 1 1 | 41 | | -0.195633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063307 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081590 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057859 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081590 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057859 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193583 Printed all double excitations greater than 0.050254 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.815884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6532742858 17.7764975841 2 0.7197794555 19.5861953111 3 0.8138795003 22.1467877845 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.153814101541457 @@ 1 2 -108.087308931757619 @@ 1 3 -107.993208886950569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8497 % Double Excitation Contribution (+/-): 0.3262 % / 0.8241 % ||T1||/||T2|| : 9.2699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.853504 | | 5 5 | 1 1 | 41 | | 0.436429 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028616 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3626 % Double Excitation Contribution (+/-): 0.3226 % / 1.3148 % ||T1||/||T2|| : 7.7506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.441085 | | 1 1 | 2 2 | 15 | | 0.574244 | | 5 5 | 1 1 | 41 | | 0.670735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026158 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.032813 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.027277 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.027277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4510 % Double Excitation Contribution (+/-): 0.5684 % / 1.9805 % ||T1||/||T2|| : 6.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.785713 | | 5 5 | 1 1 | 41 | | -0.567805 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.042846 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.040126 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.040126 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.040119 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.040119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.031931 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= 0.813880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653272 17.776440 2 0.719775 19.586082 3 0.813872 22.146587 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.993216261183591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8496 % Double Excitation Contribution (+/-): 0.3262 % / 0.8242 % ||T1||/||T2|| : 9.2698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.853514 | | 5 5 | 1 1 | 41 | | 0.436412 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028616 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3626 % Double Excitation Contribution (+/-): 0.3226 % / 1.3148 % ||T1||/||T2|| : 7.7506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.441069 | | 1 1 | 2 2 | 15 | | 0.574236 | | 5 5 | 1 1 | 41 | | 0.670752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026158 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.032813 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.027277 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.027277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4511 % Double Excitation Contribution (+/-): 0.5684 % / 1.9805 % ||T1||/||T2|| : 6.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.785724 | | 5 5 | 1 1 | 41 | | -0.567793 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.042846 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.040126 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.040126 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.040119 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.040119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.031931 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= 0.719775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653290 17.776921 2 0.719769 19.585915 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.087319244703380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8556 % Double Excitation Contribution (+/-): 0.3241 % / 0.8203 % ||T1||/||T2|| : 9.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.853587 | | 5 5 | 1 1 | 41 | | 0.436362 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028518 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3729 % Double Excitation Contribution (+/-): 0.3204 % / 1.3066 % ||T1||/||T2|| : 7.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.441255 | | 1 1 | 2 2 | 15 | | 0.574175 | | 5 5 | 1 1 | 41 | | 0.670763 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026049 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.032633 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.027155 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.027155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025511 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.653290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653305 17.777335 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.153783308863652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8597 % Double Excitation Contribution (+/-): 0.3227 % / 0.8176 % ||T1||/||T2|| : 9.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.853636 | | 5 5 | 1 1 | 41 | | 0.436325 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028448 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021357 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.862696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6070151708 16.5177230351 2 0.7365124039 20.0415219984 3 0.8581650391 23.3518585957 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.200073216453717 @@ 2 2 -108.070575983378276 @@ 2 3 -107.948923348151894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9376 % Double Excitation Contribution : 7.0624 % ||T1||/||T2|| : 3.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.945709 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.135536 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068336 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089034 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.058009 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.059061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192808 Printed all double excitations greater than 0.053150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9533 % Double Excitation Contribution : 6.0467 % ||T1||/||T2|| : 3.9418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.963856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.075268 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054663 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078050 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0648 % Double Excitation Contribution : 4.9352 % ||T1||/||T2|| : 4.3889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.970161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | -0.046496 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.078776 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058347 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.048997 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054229 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.052431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195002 Printed all double excitations greater than 0.044431 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= 0.858165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607016 16.517747 2 0.736510 20.041461 3 0.858168 23.351931 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.948920681066610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9376 % Double Excitation Contribution : 7.0624 % ||T1||/||T2|| : 3.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.945709 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.135536 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068336 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089034 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.058009 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.059061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192808 Printed all double excitations greater than 0.053150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9534 % Double Excitation Contribution : 6.0466 % ||T1||/||T2|| : 3.9418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.963856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.075268 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054663 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078050 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0647 % Double Excitation Contribution : 4.9353 % ||T1||/||T2|| : 4.3889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.970161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | -0.046496 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.078776 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058347 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.048997 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054230 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.052432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195002 Printed all double excitations greater than 0.044431 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= 0.736510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607084 16.519595 2 0.736527 20.041914 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.070561574260950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9920 % Double Excitation Contribution : 7.0080 % ||T1||/||T2|| : 3.6427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.946014 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.134798 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068170 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.088479 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057848 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.058710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192865 Printed all double excitations greater than 0.052945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0049 % Double Excitation Contribution : 5.9951 % ||T1||/||T2|| : 3.9598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.964127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.092909 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.074876 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054532 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.077611 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193912 Printed all double excitations greater than 0.048970 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.607084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607153 16.521486 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.199934947536136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0436 % Double Excitation Contribution : 6.9564 % ||T1||/||T2|| : 3.6572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.946304 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.134091 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068000 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.087966 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057691 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.058393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192918 Printed all double excitations greater than 0.052750 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.848064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5139005939 13.9839465064 2 0.7188685035 19.5614070447 3 0.8443070503 22.9747635363 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.293187793394921 @@ 2 2 -108.088219883813849 @@ 2 3 -107.962781337016068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6827 % Double Excitation Contribution (+/-): 0.2210 % / 1.0963 % ||T1||/||T2|| : 8.6553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.956770 | | 6 5 | 2 1 | 32 | | -0.253293 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023603 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024059 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023449 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043274 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028882 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3353 % Double Excitation Contribution (+/-): 0.3447 % / 1.3200 % ||T1||/||T2|| : 7.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.972996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.038752 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026604 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038312 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4435 % Double Excitation Contribution (+/-): 0.3556 % / 1.2008 % ||T1||/||T2|| : 7.9529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.971713 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.028555 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029612 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024952 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= 0.844307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513897 13.983857 2 0.718861 19.561211 3 0.844304 22.974683 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.962784285854198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6827 % Double Excitation Contribution (+/-): 0.2210 % / 1.0963 % ||T1||/||T2|| : 8.6553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.956770 | | 6 5 | 2 1 | 32 | | -0.253292 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023603 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024059 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023449 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043274 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028882 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3353 % Double Excitation Contribution (+/-): 0.3447 % / 1.3200 % ||T1||/||T2|| : 7.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.972998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.038752 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026604 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038312 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4436 % Double Excitation Contribution (+/-): 0.3556 % / 1.2008 % ||T1||/||T2|| : 7.9529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.971714 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.028555 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029612 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024952 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= 0.718861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513947 13.985207 2 0.718861 19.561192 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.088227779832295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6911 % Double Excitation Contribution (+/-): 0.2197 % / 1.0892 % ||T1||/||T2|| : 8.6833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.956839 | | 6 5 | 2 1 | 32 | | -0.253179 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023484 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024005 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023318 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043050 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028811 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3484 % Double Excitation Contribution (+/-): 0.3418 % / 1.3098 % ||T1||/||T2|| : 7.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.973083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027461 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.026959 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.038564 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026547 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038116 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025703 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514029 13.987436 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.293059549152289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7036 % Double Excitation Contribution (+/-): 0.2180 % / 1.0784 % ||T1||/||T2|| : 8.7256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.956941 | | 6 5 | 2 1 | 32 | | -0.253012 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023315 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023932 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023131 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.042696 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028692 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022772 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.862696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6070151708 16.5177230351 2 0.7365124039 20.0415219984 3 0.8581650391 23.3518585957 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.200073216453717 @@ 3 2 -108.070575983378248 @@ 3 3 -107.948923348151908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9376 % Double Excitation Contribution : 7.0624 % ||T1||/||T2|| : 3.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.945709 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089034 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.058009 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.135536 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068336 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.059061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192808 Printed all double excitations greater than 0.053150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9533 % Double Excitation Contribution : 6.0467 % ||T1||/||T2|| : 3.9418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.963856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.078050 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055154 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.075268 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0648 % Double Excitation Contribution : 4.9352 % ||T1||/||T2|| : 4.3889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.970161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.078776 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.048997 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | -0.046496 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058347 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054229 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.052431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195002 Printed all double excitations greater than 0.044431 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= 0.858165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607016 16.517747 2 0.736510 20.041461 3 0.858168 23.351931 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.948920681066625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9376 % Double Excitation Contribution : 7.0624 % ||T1||/||T2|| : 3.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.945709 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089034 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.058009 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.135536 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068336 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.059061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192808 Printed all double excitations greater than 0.053150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9534 % Double Excitation Contribution : 6.0466 % ||T1||/||T2|| : 3.9418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.963856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.078050 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055154 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.075268 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0647 % Double Excitation Contribution : 4.9353 % ||T1||/||T2|| : 4.3889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.970161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.078776 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.048997 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | -0.046496 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058347 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054230 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.052432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195002 Printed all double excitations greater than 0.044431 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= 0.736510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607084 16.519595 2 0.736527 20.041914 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.070561574260921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9920 % Double Excitation Contribution : 7.0080 % ||T1||/||T2|| : 3.6427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.946014 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.088479 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057848 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.134798 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068170 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.058710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192865 Printed all double excitations greater than 0.052945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0049 % Double Excitation Contribution : 5.9951 % ||T1||/||T2|| : 3.9598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.964127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.092909 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.077611 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055011 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.074876 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193912 Printed all double excitations greater than 0.048970 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.607084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607153 16.521486 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.199934947536136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0436 % Double Excitation Contribution : 6.9564 % ||T1||/||T2|| : 3.6572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.946304 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.087966 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057691 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.134091 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068000 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.058393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192918 Printed all double excitations greater than 0.052750 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.848064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5139005939 13.9839465064 2 0.7188685035 19.5614070447 3 0.8443070503 22.9747635363 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.293187793394921 @@ 3 2 -108.088219883813821 @@ 3 3 -107.962781337016082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6827 % Double Excitation Contribution (+/-): 0.2210 % / 1.0963 % ||T1||/||T2|| : 8.6553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.956770 | | 7 5 | 2 1 | 32 | | -0.253293 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043274 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028882 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023603 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024059 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031612 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3353 % Double Excitation Contribution (+/-): 0.3447 % / 1.3200 % ||T1||/||T2|| : 7.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.972996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038312 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027019 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038752 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4435 % Double Excitation Contribution (+/-): 0.3556 % / 1.2008 % ||T1||/||T2|| : 7.9529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.971713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.028555 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029612 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024952 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= 0.844307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513897 13.983857 2 0.718861 19.561211 3 0.844304 22.974683 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.962784285854198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6827 % Double Excitation Contribution (+/-): 0.2210 % / 1.0963 % ||T1||/||T2|| : 8.6553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.956770 | | 7 5 | 2 1 | 32 | | -0.253292 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043274 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028882 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023603 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024059 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031612 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3353 % Double Excitation Contribution (+/-): 0.3447 % / 1.3200 % ||T1||/||T2|| : 7.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.972998 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038312 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027019 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038752 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4436 % Double Excitation Contribution (+/-): 0.3556 % / 1.2008 % ||T1||/||T2|| : 7.9529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.971714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.028555 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029612 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024952 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= 0.718861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513947 13.985207 2 0.718861 19.561192 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.088227779832252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6911 % Double Excitation Contribution (+/-): 0.2197 % / 1.0892 % ||T1||/||T2|| : 8.6833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.956839 | | 7 5 | 2 1 | 32 | | -0.253179 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043050 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028811 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023484 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024005 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031431 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3484 % Double Excitation Contribution (+/-): 0.3418 % / 1.3098 % ||T1||/||T2|| : 7.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.973083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027461 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.026959 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038116 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026958 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038564 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025703 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514029 13.987436 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.293059549152289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7036 % Double Excitation Contribution (+/-): 0.2180 % / 1.0784 % ||T1||/||T2|| : 8.7256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.956941 | | 7 5 | 2 1 | 32 | | -0.253012 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.042696 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028692 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023315 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023932 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031171 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022772 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.119267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8883086117 24.1721069308 2 0.8914989921 24.2589215958 3 1.0256737177 27.9100016051 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.918779775567074 @@ 4 2 -107.915589395235003 @@ 4 3 -107.781414669643468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3332 % Double Excitation Contribution : 4.6668 % ||T1||/||T2|| : 4.5197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.689297 | | 3 2 | 1 1 | 7 | | 0.689297 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049681 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047571 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047571 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2732 % Double Excitation Contribution : 4.7268 % ||T1||/||T2|| : 4.4895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.689086 | | 3 2 | 1 1 | 7 | | 0.689086 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043899 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043899 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043899 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.043482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5243 % Double Excitation Contribution : 97.4757 % ||T1||/||T2|| : 0.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.149570 | | 8 5 | 1 1 | 21 | | 0.051041 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.564025 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.716676 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.203972 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.203972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.031776 Printed all double excitations greater than 0.197460 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.025674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888431 24.175439 2 0.891622 24.262270 3 1.028051 27.974703 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888429 24.175387 2 0.891620 24.262217 3 1.027993 27.973111 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.779095436527797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3628 % Double Excitation Contribution : 4.6372 % ||T1||/||T2|| : 4.5349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.689403 | | 3 2 | 1 1 | 7 | | 0.689403 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049507 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047399 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047399 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3055 % Double Excitation Contribution : 4.6945 % ||T1||/||T2|| : 4.5057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.689202 | | 3 2 | 1 1 | 7 | | 0.689202 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043730 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043730 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043730 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5848 % Double Excitation Contribution : 97.4152 % ||T1||/||T2|| : 0.1629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.151472 | | 8 5 | 1 1 | 21 | | 0.051334 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.564883 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.715141 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.204235 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.204235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.032154 Printed all double excitations greater than 0.197398 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= 0.891620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888600 24.180036 2 0.891790 24.266852 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= 0.891790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888600 24.180032 2 0.891790 24.266849 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.915298084856559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4019 % Double Excitation Contribution : 4.5981 % ||T1||/||T2|| : 4.5550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.689544 | | 3 2 | 1 1 | 7 | | 0.689544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049276 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047170 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047170 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195348 Printed all double excitations greater than 0.042886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3480 % Double Excitation Contribution : 4.6520 % ||T1||/||T2|| : 4.5273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.689356 | | 3 2 | 1 1 | 7 | | 0.689356 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043505 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043505 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043505 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195293 Printed all double excitations greater than 0.043137 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.888600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888602 24.180100 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.918486048249761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4019 % Double Excitation Contribution : 4.5981 % ||T1||/||T2|| : 4.5550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.689544 | | 3 2 | 1 1 | 7 | | 0.689544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049276 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047170 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047170 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195348 Printed all double excitations greater than 0.042886 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.103505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8748442825 23.8057238948 2 0.8930296392 24.3005726227 3 1.0049115568 27.3450344694 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.932244104802464 @@ 4 2 -107.914058748111742 @@ 4 3 -107.802176830486061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6696 % Double Excitation Contribution (+/-): 0.2582 % / 1.0723 % ||T1||/||T2|| : 8.6118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.700627 | | 3 2 | 1 1 | 7 | | 0.700627 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005453 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005453 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007402 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006754 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005136 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005230 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009166 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005394 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006590 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005725 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010549 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008390 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017828 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010298 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005230 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009166 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006590 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005394 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006754 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005136 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007402 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008237 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009291 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008237 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012895 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017772 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005900 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005766 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005725 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010549 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017828 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008390 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010298 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012895 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017772 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005766 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005900 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004971 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005019 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005684 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006330 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020321 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005124 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005967 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005824 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005498 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018679 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010226 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019374 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012683 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014747 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005792 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006163 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007857 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007854 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006458 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013282 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.019005 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006646 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009329 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007008 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005260 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010226 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019374 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012683 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014747 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005792 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005824 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005498 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004971 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006163 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007857 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013282 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.019005 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006646 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009329 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007008 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005260 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005124 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005967 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005019 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005684 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006330 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018679 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006458 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020321 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007854 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006241 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005795 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005195 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004679 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018681 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011144 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006241 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005795 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004845 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005195 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004679 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018681 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011144 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004845 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006849 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006849 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006877 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006918 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004841 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006593 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006188 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005165 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010725 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007505 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006593 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006877 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010725 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007505 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006188 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005165 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006918 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.004614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5288 % Double Excitation Contribution (+/-): 0.2716 % / 1.1995 % ||T1||/||T2|| : 8.1837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.700782 | | 3 2 | 1 1 | 7 | | 0.700782 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008533 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005181 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005766 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005766 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007637 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007101 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005379 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007637 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006483 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011521 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008755 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019366 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011028 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007637 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007101 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005379 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007637 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004895 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.009012 | | 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005172 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004895 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005172 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004895 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005932 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004895 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014267 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018804 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006264 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005821 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006483 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011521 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019366 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008755 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.011028 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014267 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018804 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005821 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006264 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005664 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005867 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005333 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005130 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005664 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006436 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023215 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005058 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005891 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005664 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005867 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005925 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005638 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020450 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010043 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019581 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012448 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014713 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005867 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006090 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007788 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009026 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006244 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013110 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.019072 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006545 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009303 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007116 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005345 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.010043 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019581 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012448 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014713 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005867 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005925 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005638 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005333 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006090 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007788 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.013110 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.019072 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.006545 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009303 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.007116 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005345 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005058 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005891 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005130 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005664 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006436 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020450 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.006244 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023215 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009026 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005345 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005345 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006373 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006076 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005009 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019068 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011579 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006373 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006076 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004965 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005009 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019068 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011579 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004965 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007099 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007099 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008016 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.005071 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006551 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004945 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006202 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005373 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.011985 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009689 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005020 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.005071 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.006202 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.008016 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.011985 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009689 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005373 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006551 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004945 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.004852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0203 % Double Excitation Contribution (+/-): 0.8506 % / 99.1291 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.010045 | | 3 2 | 1 1 | 7 | | 0.010045 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.565864 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.720522 | | 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.211797 | | 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.211797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.002849 Printed all double excitations greater than 0.199980 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= 1.004912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.874953 23.808691 2 0.893157 24.304027 3 1.007479 27.414889 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= 1.007479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.874954 23.808719 2 0.893158 24.304055 3 1.007414 27.413127 Converged root to diff. 0.000065 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.799674461476030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6792 % Double Excitation Contribution (+/-): 0.2562 % / 1.0646 % ||T1||/||T2|| : 8.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.700661 | | 3 2 | 1 1 | 7 | | 0.700661 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005454 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005454 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007393 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006708 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005110 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005223 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009153 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005394 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006580 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005708 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010528 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008380 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017700 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010256 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005223 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009153 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006580 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005394 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006708 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005110 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007393 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008215 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009263 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008215 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012800 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017677 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005883 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005728 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005708 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010528 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017700 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008380 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010256 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012800 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017677 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005728 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005883 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004967 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005000 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005676 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006326 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020223 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005123 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005968 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005822 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005495 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018590 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010170 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019278 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012605 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014672 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005780 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006161 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007855 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007852 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006455 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013204 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018921 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006618 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009306 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006998 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005250 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010170 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019278 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012605 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014672 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005780 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005822 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005495 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004967 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006161 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007855 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013204 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018921 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006618 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009306 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006998 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005250 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005123 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005968 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005000 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005676 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006326 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018590 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006455 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020223 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007852 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006220 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005786 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005189 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004673 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018559 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011102 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006220 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005786 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004840 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005189 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004673 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018559 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011102 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004840 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006849 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006849 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006855 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006900 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004836 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006560 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006161 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005147 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010697 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007498 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006560 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006855 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010697 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007498 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006161 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005147 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006900 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.004597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5400 % Double Excitation Contribution (+/-): 0.2695 % / 1.1905 % ||T1||/||T2|| : 8.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.700822 | | 3 2 | 1 1 | 7 | | 0.700822 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008533 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005159 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005768 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005768 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007628 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007050 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005352 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007628 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006466 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011500 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008745 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019228 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010981 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007628 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007050 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005352 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007628 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004884 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.008962 | | 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005142 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004884 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005142 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004884 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005922 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004884 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014169 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018692 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006243 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005779 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006466 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011500 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019228 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008745 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.010981 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014169 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018692 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005779 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006243 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005656 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005854 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005330 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005110 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005656 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006432 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023114 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005056 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005892 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005656 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005854 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005923 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005635 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020358 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009981 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019480 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012365 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014632 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005854 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006089 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007785 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009021 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006240 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013025 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018981 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006517 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009279 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007105 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005336 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009981 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019480 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012365 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014632 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005854 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005923 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005635 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005330 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006089 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007785 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.013025 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.018981 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.006517 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009279 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.007105 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005336 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005056 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005892 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005110 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005656 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006432 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020358 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.006240 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023114 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009021 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005336 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005336 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006352 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006062 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005000 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018921 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011522 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006352 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006062 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004959 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005000 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018921 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011522 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004959 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007098 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007098 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007994 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.005060 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006536 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004945 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006171 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005354 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.011956 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009678 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005015 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.005060 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.006171 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007994 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.011956 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009678 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005354 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006536 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004945 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.004833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0190 % Double Excitation Contribution (+/-): 0.8523 % / 99.1287 % ||T1||/||T2|| : 0.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.009721 | | 3 2 | 1 1 | 7 | | 0.009721 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.566991 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.719137 | | 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.212079 | | 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.212079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.002758 Printed all double excitations greater than 0.199981 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= 0.893158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875076 23.812035 2 0.893298 24.307888 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= 0.893298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875076 23.812037 2 0.893299 24.307889 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.913789871656718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6896 % Double Excitation Contribution (+/-): 0.2541 % / 1.0563 % ||T1||/||T2|| : 8.6782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.700696 | | 3 2 | 1 1 | 7 | | 0.700696 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005452 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005452 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007382 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006658 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005082 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005215 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009140 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005393 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006569 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005692 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010508 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008370 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017563 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010207 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005215 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009140 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006569 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005393 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006658 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005082 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007382 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008195 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009239 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008195 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012699 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017568 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005859 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005688 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005692 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010508 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017563 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008370 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010207 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012699 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017568 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005688 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005859 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004962 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004982 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005669 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006322 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020126 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005121 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005967 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005819 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005491 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018503 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010110 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019175 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012522 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014593 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005767 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006159 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007850 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007845 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006450 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013120 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018829 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006594 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009284 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006987 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005241 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010110 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019175 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012522 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014593 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005767 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005819 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005491 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004962 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006159 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007850 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013120 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018829 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006594 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009284 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006987 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005241 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005121 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005967 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004982 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005669 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006322 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018503 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006450 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020126 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007845 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006194 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005775 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005185 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004668 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018419 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011049 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006194 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005775 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004834 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005185 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004668 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018419 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011049 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004834 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006846 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006846 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006833 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006886 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004832 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006522 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006122 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005128 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010667 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007489 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006522 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006833 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010667 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007489 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006122 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005128 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006886 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.004579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5520 % Double Excitation Contribution (+/-): 0.2672 % / 1.1809 % ||T1||/||T2|| : 8.2498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.700864 | | 3 2 | 1 1 | 7 | | 0.700864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008526 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005138 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005765 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005765 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007617 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006995 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005324 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007617 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006448 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011478 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008735 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019075 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010927 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007617 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006995 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005324 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007617 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004875 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.008911 | | 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005114 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004875 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005114 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004875 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005912 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004875 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014061 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018565 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006216 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005735 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006448 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011478 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019075 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008735 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.010927 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014061 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018565 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005735 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006216 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005647 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005838 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005326 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005092 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005647 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006428 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023011 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005054 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005891 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005647 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005838 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005920 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005630 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020266 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009917 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019374 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012277 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014547 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005838 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006085 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007780 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009012 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006235 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012936 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018886 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006491 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009258 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007093 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005327 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009917 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019374 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012277 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014547 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005838 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005920 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005630 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005326 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006085 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007780 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.012936 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.018886 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.006491 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009258 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.007093 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005327 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005054 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005891 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005092 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005647 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006428 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020266 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.006235 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023011 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009012 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005327 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005327 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006322 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006046 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.004993 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018761 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011458 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006322 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006046 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004953 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004993 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018761 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011458 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004953 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007094 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007094 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007970 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.005045 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006523 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004945 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006134 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005331 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.011922 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009666 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005009 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.005045 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.006134 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007970 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.011922 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009666 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005331 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006523 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004945 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.004813 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.875076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875097 23.812601 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.931991377471022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6910 % Double Excitation Contribution (+/-): 0.2538 % / 1.0552 % ||T1||/||T2|| : 8.6829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.700701 | | 3 2 | 1 1 | 7 | | 0.700701 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005451 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005451 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007378 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006653 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005080 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005213 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009136 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005393 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006569 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005690 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010507 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008370 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017545 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010198 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005213 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009136 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006569 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005393 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006653 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005080 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007378 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008193 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009236 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008193 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012685 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017551 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005853 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005683 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005690 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010507 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017545 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008370 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010198 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012685 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017551 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005683 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005853 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004962 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004978 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005667 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006319 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020119 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005119 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005966 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005817 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005488 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018495 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010104 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019164 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012514 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014585 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005765 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006157 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007848 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007839 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006448 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013111 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018821 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006592 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009282 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006985 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005240 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010104 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019164 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012514 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014585 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005765 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005817 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005488 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004962 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006157 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007848 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013111 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018821 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006592 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009282 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006985 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005240 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005119 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005966 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004978 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005667 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006319 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018495 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006448 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020119 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007839 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006189 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005772 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005186 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004669 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018397 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011039 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006189 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005772 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004834 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005186 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004669 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018397 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011039 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004834 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006846 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006846 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006830 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006884 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004832 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006514 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006113 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005125 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010662 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007488 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006514 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006830 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010662 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007488 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006113 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005125 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006884 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.004577 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.737698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6854330553 18.6515822167 2 0.7067316570 19.2311466531 3 0.7355379380 20.0150054314 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.121655332043460 @@ 5 2 -108.100356730255953 @@ 5 3 -108.071550449315907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8815 % Double Excitation Contribution : 4.1185 % ||T1||/||T2|| : 4.8250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.672853 | | 7 3 | 1 1 | 37 | | 0.672853 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070866 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.040588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4813 % Double Excitation Contribution : 5.5187 % ||T1||/||T2|| : 4.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.720094 | | 5 1 | 1 2 | 15 | | 0.480889 | | 6 2 | 1 1 | 29 | | 0.294105 | | 7 3 | 1 1 | 37 | | 0.294105 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051496 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.047035 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.051119 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.085880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194403 Printed all double excitations greater than 0.046984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0180 % Double Excitation Contribution : 6.9820 % ||T1||/||T2|| : 3.6500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.485102 | | 1 5 | 2 1 | 46 | | 0.313877 | | 5 1 | 1 2 | 15 | | 0.762839 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.063998 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.074249 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.065081 | | 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.057748 | | 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.057748 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.065081 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.066547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052847 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= 0.735538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685436 18.651661 2 0.706732 19.231165 3 0.735537 20.014980 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.071551375145958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8815 % Double Excitation Contribution : 4.1185 % ||T1||/||T2|| : 4.8250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.672853 | | 7 3 | 1 1 | 37 | | 0.672853 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070866 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.040588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4813 % Double Excitation Contribution : 5.5187 % ||T1||/||T2|| : 4.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.720092 | | 5 1 | 1 2 | 15 | | 0.480892 | | 6 2 | 1 1 | 29 | | 0.294104 | | 7 3 | 1 1 | 37 | | 0.294104 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051496 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.047035 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.051119 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.085880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194403 Printed all double excitations greater than 0.046984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0180 % Double Excitation Contribution : 6.9820 % ||T1||/||T2|| : 3.6500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.485108 | | 1 5 | 2 1 | 46 | | 0.313876 | | 5 1 | 1 2 | 15 | | 0.762835 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.063998 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.074248 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.065081 | | 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.057749 | | 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.057749 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.065081 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.066547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052847 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= 0.706732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685485 18.652985 2 0.706755 19.231771 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.100333788691756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8871 % Double Excitation Contribution : 4.1129 % ||T1||/||T2|| : 4.8285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.672879 | | 7 3 | 1 1 | 37 | | 0.672879 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070781 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.195844 Printed all double excitations greater than 0.040560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4895 % Double Excitation Contribution : 5.5105 % ||T1||/||T2|| : 4.1409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.720155 | | 5 1 | 1 2 | 15 | | 0.480919 | | 6 2 | 1 1 | 29 | | 0.294082 | | 7 3 | 1 1 | 37 | | 0.294082 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051460 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.046995 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.051085 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.085773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194411 Printed all double excitations greater than 0.046949 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685518 18.653892 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.121570440093322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8926 % Double Excitation Contribution : 4.1074 % ||T1||/||T2|| : 4.8318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.672899 | | 7 3 | 1 1 | 37 | | 0.672899 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070674 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040533 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.668617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6053331432 16.4719527349 2 0.6463154645 17.5871384255 3 0.6673272653 18.1588986086 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.201755244086186 @@ 5 2 -108.160772922790969 @@ 5 3 -108.139761122042017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3087 % Double Excitation Contribution (+/-): 0.1727 % / 0.5186 % ||T1||/||T2|| : 11.9856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.641516 | | 6 2 | 2 1 | 30 | | -0.229567 | | 7 3 | 1 1 | 37 | | 0.641516 | | 7 3 | 2 1 | 38 | | -0.229567 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006087 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006087 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004656 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010726 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004351 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004469 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003425 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005268 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007805 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003544 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004182 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004183 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006823 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010703 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005837 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009084 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003702 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005646 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004053 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013734 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003544 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004182 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004183 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006823 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005837 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009084 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003702 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005646 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004053 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010703 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008532 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010726 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008301 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004351 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004183 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004527 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003381 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003357 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013734 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004656 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007805 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004469 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003425 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005268 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006013 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005005 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006013 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005005 | | 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003563 | | 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003563 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004076 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003471 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004300 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008967 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008967 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005239 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004468 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009630 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004413 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009630 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004413 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004300 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005659 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006492 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003954 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003578 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003467 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009597 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006469 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004422 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003540 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003975 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005432 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007214 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003601 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004251 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009597 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004251 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006997 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003467 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004052 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005708 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003342 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004076 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003471 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009630 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004413 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004300 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008967 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005239 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004468 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004300 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009630 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004413 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005659 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006492 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003954 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008967 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009597 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004251 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003467 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003578 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006997 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003467 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006469 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004422 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003975 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005432 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007214 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003601 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009597 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004251 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003540 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004052 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005708 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003342 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004182 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004182 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008532 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008301 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004183 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004527 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003381 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.003326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2604 % Double Excitation Contribution (+/-): 0.1480 % / 0.5917 % ||T1||/||T2|| : 11.5845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.672019 | | 6 2 | 2 1 | 30 | | 0.204139 | | 7 3 | 1 1 | 37 | | 0.672019 | | 7 3 | 2 1 | 38 | | -0.204139 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004898 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010743 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010898 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004206 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.008912 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006404 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006225 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005612 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004010 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005527 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004141 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004124 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003904 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004267 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004444 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004931 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004703 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004651 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007330 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007031 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010895 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003859 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006140 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003686 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004407 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014748 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003621 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003904 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004267 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004444 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004931 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004703 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007031 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.010895 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003859 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.006140 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003686 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004407 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004651 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007330 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004124 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008915 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010743 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010898 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004776 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006225 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003956 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005612 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004010 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004206 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014748 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004898 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003621 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005527 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.008912 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006404 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004141 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004008 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004008 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004376 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003699 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004232 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009134 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005127 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004430 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010073 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004757 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005991 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004315 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005759 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006643 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004254 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003806 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003629 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003596 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005395 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009552 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006651 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007708 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003529 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005613 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003589 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005519 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007748 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003987 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004446 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003626 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005402 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004376 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003699 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005991 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004315 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004068 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009134 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005127 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003806 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004430 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004232 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010073 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004757 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005759 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006643 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004254 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003626 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003629 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005395 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003596 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006651 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007708 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003589 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005519 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007748 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003987 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009552 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004446 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003529 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005613 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005402 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004322 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005852 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006444 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004710 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003536 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006509 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004322 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005852 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006444 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008915 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004776 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003956 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004710 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003536 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9832 % Double Excitation Contribution (+/-): 0.1934 % / 0.8235 % ||T1||/||T2|| : 9.8663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.644964 | | 1 5 | 2 1 | 46 | | 0.244733 | | 5 1 | 1 2 | 15 | | 0.652979 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.004184 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.006215 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.009488 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004403 | | 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005275 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005851 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.014757 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.008392 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.009661 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.014432 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004940 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005809 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.014432 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004940 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.013153 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010380 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005726 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.017609 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004997 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.010504 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.006895 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.007426 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.019595 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008042 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.011266 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.006211 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004476 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.006895 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.007426 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.019595 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006211 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004997 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008042 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.011266 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004476 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.010504 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.017609 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012094 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012094 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.009433 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007675 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | 0.004800 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.005312 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006294 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006815 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.004770 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.005223 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | 0.007267 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006781 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006246 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.004730 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.004272 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004097 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.017219 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.006577 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.010176 | | 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | -0.005319 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.004272 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.016227 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (-) 3695 | -0.004084 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005139 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.017390 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.007969 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.011663 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005424 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.009545 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.004406 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.005179 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008063 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.007182 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005203 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004599 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.005424 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.017219 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.006577 | | 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | -0.005319 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.004272 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004097 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.004730 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.004272 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.010176 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.016227 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (-) 5329 | -0.004084 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005139 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.017390 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.007969 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.011663 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.009545 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.004406 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.005179 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005424 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008063 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.007182 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005203 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004599 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.005424 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004599 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.004034 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= 0.667327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605333 16.471952 2 0.646316 17.587145 3 0.667327 18.158878 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.139761882681938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3087 % Double Excitation Contribution (+/-): 0.1727 % / 0.5186 % ||T1||/||T2|| : 11.9856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.641514 | | 6 2 | 2 1 | 30 | | -0.229567 | | 7 3 | 1 1 | 37 | | 0.641514 | | 7 3 | 2 1 | 38 | | -0.229567 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006087 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006087 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004656 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010726 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004351 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004469 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003425 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005268 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007805 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003544 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004182 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004183 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006823 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010703 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005837 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009084 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003702 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005646 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004053 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013734 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003544 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004182 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004183 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006823 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005837 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009084 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003702 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005646 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004053 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010703 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008532 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010726 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008301 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004351 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004183 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004527 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003381 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003357 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013734 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004656 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007805 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004469 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003425 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005268 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006013 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005005 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006013 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005005 | | 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003563 | | 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003563 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004076 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003471 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004300 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008967 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008967 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005239 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004468 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009630 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004413 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009630 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004413 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004300 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005659 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006492 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003954 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003578 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003466 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009597 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006469 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004422 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003540 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003975 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005432 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007214 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003601 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004251 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009597 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004251 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006997 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003466 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004052 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005708 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003342 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004076 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003471 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009630 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004413 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004300 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008967 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005239 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004468 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004300 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009630 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004413 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005659 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006492 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003954 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008967 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009597 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004251 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003466 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003578 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006997 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003466 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006469 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004422 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003975 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005432 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007214 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003601 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009597 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004251 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003540 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004052 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005708 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003342 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004182 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004182 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008532 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008301 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004183 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004527 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003381 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.003326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2604 % Double Excitation Contribution (+/-): 0.1480 % / 0.5917 % ||T1||/||T2|| : 11.5845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.672019 | | 6 2 | 2 1 | 30 | | 0.204139 | | 7 3 | 1 1 | 37 | | 0.672019 | | 7 3 | 2 1 | 38 | | -0.204139 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004898 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010743 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010898 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004206 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.008912 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006404 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006225 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005612 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004010 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005527 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004141 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004124 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003904 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004267 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004444 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004931 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004703 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004651 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007330 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007031 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010895 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003859 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006140 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003686 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004407 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014748 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003621 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003904 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004267 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004444 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004931 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004703 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007031 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.010895 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003859 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.006140 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003686 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004407 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004651 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007330 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004124 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008915 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010743 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010898 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004776 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006225 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003956 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005612 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004010 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004206 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014748 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004898 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003621 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005527 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.008912 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006404 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004141 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004008 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004008 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004376 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003699 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004232 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009134 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005127 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004430 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010073 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004757 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005991 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004315 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005759 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006643 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004254 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003806 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003629 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003596 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005395 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009552 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006651 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007708 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003529 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005613 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003589 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005519 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007748 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003987 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004446 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003626 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005402 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004376 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003699 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005991 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004315 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004068 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009134 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005127 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003806 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004430 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004232 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010073 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004757 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005759 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006643 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004254 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003626 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003629 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005395 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003596 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006651 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007708 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003589 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005519 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007748 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003987 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009552 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004446 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003529 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005613 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005402 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004322 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005852 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006444 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004710 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003536 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006509 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004322 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005852 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006444 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008915 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004776 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003956 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004710 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003536 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9832 % Double Excitation Contribution (+/-): 0.1934 % / 0.8235 % ||T1||/||T2|| : 9.8663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.644964 | | 1 5 | 2 1 | 46 | | 0.244733 | | 5 1 | 1 2 | 15 | | 0.652979 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.004184 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.006215 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.009488 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004403 | | 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005275 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005851 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.014757 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.008392 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.009661 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.014432 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004940 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005809 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.014432 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004940 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.013153 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010380 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005726 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.017609 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004997 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.010504 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.006895 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.007426 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.019595 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008042 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.011266 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.006211 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004476 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.006895 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.007426 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.019595 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006211 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004997 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008042 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.011266 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004476 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.010504 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.017609 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012094 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012094 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.009433 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007675 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | 0.004800 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.005312 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006294 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006815 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.004770 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.005223 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | 0.007267 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006781 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006246 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.004730 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.004272 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004097 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.017219 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.006577 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.010176 | | 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | -0.005319 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.004272 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.016227 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (-) 3695 | -0.004084 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005139 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.017390 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.007969 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.011663 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005424 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.009545 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.004406 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.005179 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008063 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.007182 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005203 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004599 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.005424 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.017219 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.006577 | | 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | -0.005319 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.004272 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004097 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.004730 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.004272 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.010176 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.016227 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (-) 5329 | -0.004084 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005139 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.017390 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.007969 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.011663 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.009545 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.004406 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.005179 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005424 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008063 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.007182 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005203 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004599 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.005424 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004599 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.004034 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= 0.646316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605333 16.471944 2 0.646320 17.587249 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.160768860140905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3087 % Double Excitation Contribution (+/-): 0.1727 % / 0.5186 % ||T1||/||T2|| : 11.9856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.641514 | | 6 2 | 2 1 | 30 | | -0.229567 | | 7 3 | 1 1 | 37 | | 0.641514 | | 7 3 | 2 1 | 38 | | -0.229567 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006087 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006087 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004656 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010726 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004351 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004469 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003425 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005268 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007805 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003544 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004182 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004183 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006823 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010703 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005837 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009084 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003702 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005646 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004053 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013734 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003544 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004182 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004183 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006823 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005837 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009084 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003702 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005646 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004053 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010703 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008532 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010726 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008301 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004351 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004183 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004527 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003381 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003357 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013734 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004656 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007805 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004469 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003425 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005268 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006013 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005005 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006013 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005005 | | 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003563 | | 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003563 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004076 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003471 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004300 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008967 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008967 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005239 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004468 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009630 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004413 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009630 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004413 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004300 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005659 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006492 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003954 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003578 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003466 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009597 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006469 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004422 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003540 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003975 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005432 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007214 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003601 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004251 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009597 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004251 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006997 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003466 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004052 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005708 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003342 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004076 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003471 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009630 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004413 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004300 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008967 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005239 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004468 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004300 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009630 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004413 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005659 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006492 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003954 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008967 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009597 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004251 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003466 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003578 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006997 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003466 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006469 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004422 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003975 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005432 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007214 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003601 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009597 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004251 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003540 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004052 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005708 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003342 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004182 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004182 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008532 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008301 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004183 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004527 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003381 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.003326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2604 % Double Excitation Contribution (+/-): 0.1480 % / 0.5917 % ||T1||/||T2|| : 11.5845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.672019 | | 6 2 | 2 1 | 30 | | 0.204139 | | 7 3 | 1 1 | 37 | | 0.672019 | | 7 3 | 2 1 | 38 | | -0.204139 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004898 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010743 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010898 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004206 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.008912 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006404 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006225 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005612 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004010 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005527 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004141 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004124 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003904 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004267 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004444 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004931 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004703 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004651 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007330 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007031 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010895 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003859 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006140 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003686 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004407 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014748 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003621 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003904 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004267 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004444 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004931 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004703 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007031 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.010895 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003859 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.006140 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003686 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004407 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004651 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007330 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004124 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008915 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010743 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010898 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004776 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006225 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003956 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005612 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004010 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004206 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014748 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004898 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003621 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005527 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.008912 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006404 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004141 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004008 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004008 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004376 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003699 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004232 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009134 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005127 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004430 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010073 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004757 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005991 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004315 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005759 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006643 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004254 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003806 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003629 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003596 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005395 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009552 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006651 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007708 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003529 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005613 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003589 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005519 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007748 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003987 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004446 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003626 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005402 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004376 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003699 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005991 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004315 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004068 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009134 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005127 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003806 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004430 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004232 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010073 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004757 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005759 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006643 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004254 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003626 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003629 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005395 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003596 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006651 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007708 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003589 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005519 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007748 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003987 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009552 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004446 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003529 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005613 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005402 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004322 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005852 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006444 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004710 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003536 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006509 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004322 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005852 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006444 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008915 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004776 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003956 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004710 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003536 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003440 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605369 16.472921 Converged root to diff. -0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.201719658916119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3100 % Double Excitation Contribution (+/-): 0.1723 % / 0.5177 % ||T1||/||T2|| : 11.9968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.641518 | | 6 2 | 2 1 | 30 | | -0.229548 | | 7 3 | 1 1 | 37 | | 0.641518 | | 7 3 | 2 1 | 38 | | -0.229548 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006078 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006078 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004653 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010703 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004348 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004456 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003416 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005266 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007795 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003536 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004179 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004180 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006804 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010690 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005822 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009062 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003699 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005641 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004052 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013710 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003536 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004179 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004180 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006804 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005822 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009062 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003699 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005641 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004052 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010690 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008512 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010703 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008295 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004348 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004173 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004525 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003380 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003359 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013710 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004653 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007795 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004456 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003416 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005266 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006005 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005004 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006005 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005004 | | 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003560 | | 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003560 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004072 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003470 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004298 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008961 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008961 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005231 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004462 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009623 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004412 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009623 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004412 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004298 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005652 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006487 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003952 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003577 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003466 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009591 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006453 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004418 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003538 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003971 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005427 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007209 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003599 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004249 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009591 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004249 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006992 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003466 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004051 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005705 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003338 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004072 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003470 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009623 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004412 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004298 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008961 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005231 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004462 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004298 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009623 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004412 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005652 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006487 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003952 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008961 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009591 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004249 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003466 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003577 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006992 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003466 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006453 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004418 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003971 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005427 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007209 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003599 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009591 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004249 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003538 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004051 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005705 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003338 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004179 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004179 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008512 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008295 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004173 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004525 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003380 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.003323 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.916334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5474560027 14.8970356270 2 0.7570068579 20.5992044610 3 0.9112383359 24.7960564642 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.259632384614719 @@ 6 2 -108.050081529355793 @@ 6 3 -107.895850051427487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0114 % Double Excitation Contribution : 5.9886 % ||T1||/||T2|| : 3.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.944646 | | 6 1 | 2 2 | 10 | | -0.195762 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117896 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052332 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.077009 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062644 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.060206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8049 % Double Excitation Contribution : 6.1951 % ||T1||/||T2|| : 3.8913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.961963 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055555 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.081483 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.078882 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056425 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.070880 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.058894 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.070445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193706 Printed all double excitations greater than 0.049780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2415 % Double Excitation Contribution : 5.7585 % ||T1||/||T2|| : 4.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.962408 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.066067 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057590 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.085352 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057320 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.069557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047994 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= 0.911238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547455 14.897008 2 0.757006 20.599170 3 0.911242 24.796144 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.895846852750012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0114 % Double Excitation Contribution : 5.9886 % ||T1||/||T2|| : 3.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.944646 | | 6 1 | 2 2 | 10 | | -0.195762 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117896 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052332 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.077009 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062644 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.060206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8049 % Double Excitation Contribution : 6.1951 % ||T1||/||T2|| : 3.8913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.961963 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055555 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.081483 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.078882 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056425 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.070880 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.058894 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.070445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193706 Printed all double excitations greater than 0.049780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2415 % Double Excitation Contribution : 5.7585 % ||T1||/||T2|| : 4.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.962408 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.066067 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057590 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.085352 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057320 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.069557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047994 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= 0.757006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547497 14.898138 2 0.757037 20.600032 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.050051134838938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0649 % Double Excitation Contribution : 5.9351 % ||T1||/||T2|| : 3.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.944934 | | 6 1 | 2 2 | 10 | | -0.195712 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117185 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052165 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.076480 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062461 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.059811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.193974 Printed all double excitations greater than 0.048724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8711 % Double Excitation Contribution : 6.1289 % ||T1||/||T2|| : 3.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.962318 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055376 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.080848 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.078314 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056222 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.070332 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.058358 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.069822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049513 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547559 14.899845 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.259529143473287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1276 % Double Excitation Contribution : 5.8724 % ||T1||/||T2|| : 4.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.945266 | | 6 1 | 2 2 | 10 | | -0.195667 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.116346 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.051961 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.075870 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062233 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.059358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194039 Printed all double excitations greater than 0.048466 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.906858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4932665767 13.4224663378 2 0.7483241232 20.3629352305 3 0.9024638214 24.5572897783 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.313821810547381 @@ 6 2 -108.058764264076288 @@ 6 3 -107.904624565945568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7254 % Double Excitation Contribution (+/-): 0.2493 % / 1.0253 % ||T1||/||T2|| : 8.8008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.957065 | | 6 1 | 2 2 | 10 | | -0.254612 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027877 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041240 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022866 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.027301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3207 % Double Excitation Contribution (+/-): 0.2417 % / 1.4376 % ||T1||/||T2|| : 7.6517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.978971 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027743 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.040564 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.040738 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.028168 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.040955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2546 % Double Excitation Contribution (+/-): 0.3639 % / 1.3815 % ||T1||/||T2|| : 7.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.973193 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034392 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029110 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.031740 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034733 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036317 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026423 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= 0.902464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493262 13.422350 2 0.748317 20.362730 3 0.902459 24.557165 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 -107.904629165577518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7254 % Double Excitation Contribution (+/-): 0.2493 % / 1.0253 % ||T1||/||T2|| : 8.8008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.957065 | | 6 1 | 2 2 | 10 | | -0.254611 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027877 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041240 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022866 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.027301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3207 % Double Excitation Contribution (+/-): 0.2417 % / 1.4376 % ||T1||/||T2|| : 7.6517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.978971 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027743 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.040564 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.040738 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.028168 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.040955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2546 % Double Excitation Contribution (+/-): 0.3639 % / 1.3815 % ||T1||/||T2|| : 7.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.973194 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034392 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029110 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.031740 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034733 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036317 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026423 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= 0.748317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493321 13.423949 2 0.748332 20.363139 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.058756771226328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7352 % Double Excitation Contribution (+/-): 0.2475 % / 1.0173 % ||T1||/||T2|| : 8.8354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.957149 | | 6 1 | 2 2 | 10 | | -0.254484 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027798 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041000 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022810 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.027118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3375 % Double Excitation Contribution (+/-): 0.2394 % / 1.4231 % ||T1||/||T2|| : 7.6910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.979073 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027660 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.040267 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.040458 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.028077 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.040646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025787 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493424 13.426751 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493424 13.426753 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 -108.313664273701960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7497 % Double Excitation Contribution (+/-): 0.2449 % / 1.0054 % ||T1||/||T2|| : 8.8872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.957261 | | 6 1 | 2 2 | 10 | | -0.254334 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027667 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040624 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022727 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022363 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.916334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5474560027 14.8970356270 2 0.7570068579 20.5992044610 3 0.9112383359 24.7960564642 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.259632384614719 @@ 7 2 -108.050081529355765 @@ 7 3 -107.895850051427487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0114 % Double Excitation Contribution : 5.9886 % ||T1||/||T2|| : 3.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.944646 | | 7 1 | 2 2 | 10 | | -0.195762 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.077009 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062644 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117896 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052332 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.060206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8049 % Double Excitation Contribution : 6.1951 % ||T1||/||T2|| : 3.8913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.961963 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056425 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.078882 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.070880 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.081483 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055555 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.058894 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.070445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193706 Printed all double excitations greater than 0.049780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2415 % Double Excitation Contribution : 5.7585 % ||T1||/||T2|| : 4.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.962408 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057320 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.069557 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057590 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.066067 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.085352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047994 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= 0.911238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547455 14.897008 2 0.757006 20.599170 3 0.911242 24.796144 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.895846852750040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0114 % Double Excitation Contribution : 5.9886 % ||T1||/||T2|| : 3.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.944646 | | 7 1 | 2 2 | 10 | | -0.195762 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.077009 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062644 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117896 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052332 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.060206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8049 % Double Excitation Contribution : 6.1951 % ||T1||/||T2|| : 3.8913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.961963 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056425 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.078882 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.070880 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.081483 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055555 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.058894 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.070445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193706 Printed all double excitations greater than 0.049780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2415 % Double Excitation Contribution : 5.7585 % ||T1||/||T2|| : 4.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.962408 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057320 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.069557 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057590 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.066067 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.085352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047994 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= 0.757006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547497 14.898138 2 0.757037 20.600032 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.050051134838895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0649 % Double Excitation Contribution : 5.9351 % ||T1||/||T2|| : 3.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.944934 | | 7 1 | 2 2 | 10 | | -0.195712 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.076480 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062461 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117185 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052165 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.059811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.193974 Printed all double excitations greater than 0.048724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8711 % Double Excitation Contribution : 6.1289 % ||T1||/||T2|| : 3.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.962318 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056222 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.078314 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.070332 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.080848 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055376 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.058358 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.069822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049513 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547559 14.899845 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.259529143473287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1276 % Double Excitation Contribution : 5.8724 % ||T1||/||T2|| : 4.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.945266 | | 7 1 | 2 2 | 10 | | -0.195667 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.075870 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062233 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.116346 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.051961 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.059358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194039 Printed all double excitations greater than 0.048466 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.906858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4932665767 13.4224663378 2 0.7483241232 20.3629352305 3 0.9024638214 24.5572897783 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.313821810547381 @@ 7 2 -108.058764264076260 @@ 7 3 -107.904624565945596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7254 % Double Excitation Contribution (+/-): 0.2493 % / 1.0253 % ||T1||/||T2|| : 8.8008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.957065 | | 7 1 | 2 2 | 10 | | -0.254612 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041240 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022866 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027877 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.027301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3207 % Double Excitation Contribution (+/-): 0.2417 % / 1.4376 % ||T1||/||T2|| : 7.6517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.978971 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.028168 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.040738 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.040564 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027743 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.040955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2546 % Double Excitation Contribution (+/-): 0.3639 % / 1.3815 % ||T1||/||T2|| : 7.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.973193 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034733 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036317 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026802 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029110 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034392 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.031740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026423 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= 0.902464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493262 13.422350 2 0.748317 20.362730 3 0.902459 24.557165 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 -107.904629165577532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7254 % Double Excitation Contribution (+/-): 0.2493 % / 1.0253 % ||T1||/||T2|| : 8.8008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.957065 | | 7 1 | 2 2 | 10 | | -0.254611 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041240 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022866 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027877 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.027301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3207 % Double Excitation Contribution (+/-): 0.2417 % / 1.4376 % ||T1||/||T2|| : 7.6517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.978971 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.028168 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.040738 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.040564 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027743 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.040955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2546 % Double Excitation Contribution (+/-): 0.3639 % / 1.3815 % ||T1||/||T2|| : 7.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.973194 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034733 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036317 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026802 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029110 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034392 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.031740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026423 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= 0.748317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493321 13.423949 2 0.748332 20.363139 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.058756771226300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7352 % Double Excitation Contribution (+/-): 0.2475 % / 1.0173 % ||T1||/||T2|| : 8.8354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.957149 | | 7 1 | 2 2 | 10 | | -0.254484 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041000 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022810 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027798 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.027118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3375 % Double Excitation Contribution (+/-): 0.2394 % / 1.4231 % ||T1||/||T2|| : 7.6910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.979073 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.028077 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.040458 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.040267 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027660 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.040646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025787 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493424 13.426751 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493424 13.426753 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 -108.313664273701960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7497 % Double Excitation Contribution (+/-): 0.2449 % / 1.0054 % ||T1||/||T2|| : 8.8872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.957261 | | 7 1 | 2 2 | 10 | | -0.254334 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040624 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022727 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027667 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022363 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.174068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6783786236 18.4596213672 2 0.6846435431 18.6300984988 3 1.1670859895 31.7580252652 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.128709763672859 @@ 8 2 -108.122444844171312 @@ 8 3 -107.640002397838089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1740 % Double Excitation Contribution : 2.8260 % ||T1||/||T2|| : 5.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.673187 | | 7 2 | 1 1 | 7 | | 0.673187 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011407 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013000 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009826 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009230 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016690 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009230 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012944 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007848 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008350 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011112 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011112 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007848 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008350 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007771 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011407 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013000 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016690 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009230 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009826 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009230 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012944 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007771 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008761 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007502 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006734 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019958 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009451 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007689 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007931 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018710 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010659 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007483 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.011216 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019958 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009451 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007689 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011334 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013585 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008581 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018710 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007483 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019912 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009163 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010571 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010571 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007302 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019912 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009163 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007302 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011729 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008761 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007502 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006734 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007689 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018710 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018710 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010659 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007483 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.011216 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019958 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009451 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019958 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009451 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011334 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013585 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007689 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008581 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007931 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007483 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010571 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007302 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010571 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019912 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009163 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019912 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009163 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007302 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011729 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011407 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030706 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016331 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009230 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007715 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010986 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023711 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.022355 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009467 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007707 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009230 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011950 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013000 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012733 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009299 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019733 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013147 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012944 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014792 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011383 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008155 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011407 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.022355 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009467 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007707 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009230 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010986 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023711 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013000 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030706 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016331 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009230 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019733 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012733 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009299 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013147 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012944 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014792 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011383 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008155 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011950 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.006724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7657 % Double Excitation Contribution : 4.2343 % ||T1||/||T2|| : 4.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.672429 | | 7 2 | 1 1 | 7 | | 0.672429 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073051 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4406 % Double Excitation Contribution : 8.5594 % ||T1||/||T2|| : 3.2685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.653180 | | 7 2 | 2 1 | 8 | | -0.653187 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.073208 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.065588 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.073207 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.065588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.191249 Printed all double excitations greater than 0.058513 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= 1.167086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678386 18.459815 2 0.684655 18.630422 3 1.167105 31.758553 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.639983010549187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1744 % Double Excitation Contribution : 2.8256 % ||T1||/||T2|| : 5.8644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.673189 | | 7 2 | 1 1 | 7 | | 0.673189 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011407 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013000 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009825 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009230 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016690 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009230 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012944 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007849 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008350 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011112 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011112 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007849 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008350 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007771 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011407 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013000 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016690 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009230 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009825 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009230 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012944 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007771 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008761 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007502 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006734 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019958 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009451 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007689 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007930 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018710 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010655 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007483 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.011211 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019958 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009451 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007689 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011333 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013584 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008581 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018710 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007483 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019912 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009164 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010571 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010571 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007302 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019912 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009164 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007302 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011730 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008761 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007502 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006734 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007689 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018710 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018710 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010655 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007483 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.011211 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019958 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009451 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019958 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009451 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011333 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013584 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007689 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008581 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007930 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007483 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010571 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007302 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010571 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019912 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009164 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019912 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009164 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007302 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011730 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011407 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030700 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016331 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009230 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007713 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010977 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023705 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.022349 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009467 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007707 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009230 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011948 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013000 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012732 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009299 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019727 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013146 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012944 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014791 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011380 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008155 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011407 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.022349 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009467 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007707 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009230 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010977 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023705 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013000 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030700 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016331 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009230 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019727 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012732 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009299 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013146 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012944 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014791 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011380 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008155 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011948 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.006724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7657 % Double Excitation Contribution : 4.2343 % ||T1||/||T2|| : 4.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.672429 | | 7 2 | 1 1 | 7 | | 0.672429 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073051 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4475 % Double Excitation Contribution : 8.5525 % ||T1||/||T2|| : 3.2699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.653205 | | 7 2 | 2 1 | 8 | | -0.653212 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.073159 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.065557 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.073158 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.065556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.191256 Printed all double excitations greater than 0.058489 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= 0.684655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678944 18.475010 2 0.685518 18.653884 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= 0.685518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678943 18.474991 2 0.685517 18.653853 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.121571881677113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2211 % Double Excitation Contribution : 2.7789 % ||T1||/||T2|| : 5.9149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.673372 | | 7 2 | 1 1 | 7 | | 0.673372 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011347 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012888 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009793 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009227 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016610 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009227 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012880 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007823 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008345 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011088 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011088 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007823 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008345 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007740 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011347 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012888 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016610 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009227 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009793 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009227 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012880 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007740 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008721 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007496 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006738 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019853 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009449 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007676 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007812 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018561 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010464 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007450 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.010990 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019853 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009449 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007676 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011200 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013506 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008529 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018561 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007450 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019807 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009136 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010536 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010536 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007291 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019807 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009136 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007291 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011683 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008721 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007496 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006738 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007676 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018561 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018561 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010464 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007450 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.010990 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019853 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009449 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019853 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009449 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011200 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013506 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007676 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008529 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007812 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007450 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010536 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007291 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010536 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019807 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009136 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019807 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009136 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007291 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011683 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011347 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030049 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016279 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009227 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006729 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007607 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010664 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023066 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021762 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009463 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007670 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009227 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011809 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012888 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012637 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009281 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019216 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013072 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012880 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014597 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011238 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008091 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011347 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021762 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009463 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007670 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009227 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010664 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023066 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012888 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030049 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016279 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009227 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006729 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019216 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012637 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009281 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013072 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012880 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014597 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011238 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008091 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011809 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.006668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8932 % Double Excitation Contribution : 4.1068 % ||T1||/||T2|| : 4.8322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.672900 | | 7 2 | 1 1 | 7 | | 0.672900 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.070648 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.070648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040531 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.678943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678949 18.475134 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.128139686364378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2211 % Double Excitation Contribution : 2.7789 % ||T1||/||T2|| : 5.9149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.673372 | | 7 2 | 1 1 | 7 | | 0.673372 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011347 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012888 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009793 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009227 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016610 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009227 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012880 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007823 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008345 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011088 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011088 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007823 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008345 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007740 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011347 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012888 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016610 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009227 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009793 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009227 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012880 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007740 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008721 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007496 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006738 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019853 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009449 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007676 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007812 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018561 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010464 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007450 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.010990 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019853 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009449 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007676 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011200 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013506 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008529 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018561 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007450 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019807 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009136 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010536 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010536 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007291 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019807 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009136 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007291 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011683 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008721 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007496 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006738 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007676 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018561 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018561 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010464 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007450 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.010990 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019853 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009449 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019853 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009449 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011200 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013506 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007676 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008529 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007812 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007450 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010536 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007291 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010536 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019807 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009136 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019807 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009136 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007291 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011683 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011347 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030049 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016279 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009227 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006729 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007607 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010664 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023066 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021762 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009463 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007670 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009227 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011809 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012888 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012637 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009281 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019216 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013072 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012880 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014597 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011238 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008091 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011347 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021762 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009463 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007670 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009227 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010664 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023066 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012888 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030049 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016279 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009227 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006729 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019216 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012637 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009281 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013072 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012880 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014597 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011238 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008091 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011809 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.006668 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.117396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6459454437 17.5770696477 2 0.6728636178 18.3095504248 3 1.0260066170 27.9190602585 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.161142943576237 @@ 8 2 -108.134224769497948 @@ 8 3 -107.781081770246161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2476 % Double Excitation Contribution (+/-): 0.1512 % / 0.6012 % ||T1||/||T2|| : 11.4851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.671980 | | 6 3 | 2 1 | 16 | | -0.204154 | | 7 2 | 1 1 | 7 | | 0.671980 | | 7 2 | 2 1 | 8 | | -0.204154 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004293 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004699 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006289 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004129 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003665 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005115 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003665 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003967 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005115 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004129 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004022 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004293 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009129 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006289 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004792 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004699 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004022 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004394 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003703 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010128 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004760 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004243 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004122 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005204 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004517 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006027 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004317 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005816 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006680 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004274 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009206 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003824 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006835 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007819 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003587 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005654 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003618 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003636 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009606 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004462 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005413 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003638 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003560 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005551 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007794 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004004 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003602 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005422 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004394 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003703 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009206 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005204 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003824 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004517 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006027 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004317 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010128 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004760 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005816 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006680 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004243 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004274 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004122 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003636 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005413 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006835 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007819 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003618 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005551 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007794 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004004 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003638 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003560 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009606 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004462 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003602 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003587 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005654 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005422 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003959 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004345 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005883 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004459 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015305 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006224 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.005080 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004821 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007242 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.011152 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010702 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004653 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003759 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004713 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005744 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006497 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003889 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006180 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003692 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004415 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009112 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006434 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006543 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004724 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007416 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005594 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004166 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003959 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004345 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005883 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004459 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009129 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010702 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004653 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004792 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003759 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004713 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.005081 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004821 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007242 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.011152 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006497 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015305 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006224 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009112 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003889 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006180 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003692 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004415 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006434 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006543 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004724 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007416 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005594 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004166 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005744 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.003470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7178 % Double Excitation Contribution (+/-): 0.1877 % / 1.0945 % ||T1||/||T2|| : 8.7745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.677838 | | 7 2 | 1 1 | 7 | | -0.677838 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037813 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5326 % Double Excitation Contribution (+/-): 0.9374 % / 91.5300 % ||T1||/||T2|| : 0.2854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.245813 | | 8 1 | 1 2 | 4 | | -0.114195 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.626669 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.626669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.054891 Printed all double excitations greater than 0.192320 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.026007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646023 17.579189 2 0.673044 18.314463 3 1.028189 27.978441 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646023 17.579182 2 0.673043 18.314427 3 1.028142 27.977178 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.778945981107327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1505 % / 0.5992 % ||T1||/||T2|| : 11.5057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.671999 | | 6 3 | 2 1 | 16 | | -0.204113 | | 7 2 | 1 1 | 7 | | 0.671999 | | 7 2 | 2 1 | 8 | | -0.204113 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004286 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004695 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006282 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004129 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003661 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005113 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003661 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003965 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005113 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004129 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004018 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004286 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009085 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006282 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004787 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004695 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004018 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004387 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003702 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010116 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004759 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004241 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004114 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005187 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004505 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006018 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004317 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005804 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006672 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004271 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009192 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003821 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006800 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007801 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003573 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005648 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003612 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003634 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009595 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004460 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005409 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003634 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003555 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005545 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007786 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004001 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003601 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005418 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004387 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003702 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009192 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005187 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003821 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004505 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006018 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004317 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010116 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004759 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005804 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006672 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004241 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004271 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004114 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003634 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005409 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006800 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007801 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003612 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005545 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007786 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004001 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003634 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003555 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009595 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004460 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003601 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003573 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005648 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005418 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003943 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004339 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005876 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004453 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015250 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006220 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.005051 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004797 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007204 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.011106 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010653 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004650 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003755 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004713 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005724 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006489 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003882 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006171 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003689 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004413 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009078 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006428 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006537 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004707 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007396 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005574 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004159 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003943 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004339 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005876 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004453 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009085 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010653 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004650 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004787 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003755 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004713 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.005051 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004797 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007204 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.011106 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006489 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015250 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006220 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009078 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003882 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006171 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003689 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004413 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006428 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006537 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004707 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007396 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005574 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004159 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005724 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.003463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7261 % Double Excitation Contribution (+/-): 0.1867 % / 1.0872 % ||T1||/||T2|| : 8.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.677872 | | 7 2 | 1 1 | 7 | | -0.677872 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037550 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6912 % Double Excitation Contribution (+/-): 0.9336 % / 91.3751 % ||T1||/||T2|| : 0.2887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.248857 | | 8 1 | 1 2 | 4 | | -0.114402 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.625888 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.625888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.055466 Printed all double excitations greater than 0.192155 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= 0.673043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646312 17.587038 2 0.673680 18.331757 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= 0.673680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646312 17.587035 2 0.673679 18.331748 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.133409037275314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2603 % Double Excitation Contribution (+/-): 0.1480 % / 0.5917 % ||T1||/||T2|| : 11.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.672024 | | 6 3 | 2 1 | 16 | | -0.204121 | | 7 2 | 1 1 | 7 | | 0.672024 | | 7 2 | 2 1 | 8 | | -0.204121 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004267 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004688 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006261 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004128 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003649 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005105 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003649 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003956 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005105 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004128 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004008 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004267 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008916 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006261 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004777 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004688 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004008 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004376 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003699 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010074 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004757 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004232 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004065 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005127 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004434 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005992 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004315 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005759 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006644 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004255 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009134 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003806 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006651 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007703 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003532 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005610 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003589 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003629 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009553 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004446 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005395 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003627 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003537 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005520 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007748 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003987 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003596 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005402 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004376 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003699 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009134 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005127 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003806 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004434 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005992 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004315 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010074 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004757 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005759 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006644 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004232 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004255 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004065 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003629 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005395 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006651 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007703 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003589 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005520 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007748 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003987 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003627 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003537 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009553 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004446 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003596 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003532 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005610 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005402 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003906 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004322 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005853 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004445 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015029 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006206 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004931 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004709 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007030 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.010895 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010464 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004643 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003746 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004710 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005683 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006444 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003860 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006140 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003686 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004408 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008915 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006405 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006510 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004653 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007330 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005529 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004141 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003906 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004322 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005853 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004445 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008916 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010464 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004643 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004777 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003746 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004710 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004931 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004709 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007030 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010895 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006444 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015029 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006206 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008915 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003860 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006140 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003686 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004408 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006405 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006510 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004653 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007330 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005529 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004141 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005683 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7541 % Double Excitation Contribution (+/-): 0.1836 % / 1.0623 % ||T1||/||T2|| : 8.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.677980 | | 7 2 | 1 1 | 7 | | -0.677980 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036649 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022324 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646317 17.587170 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.160771754507991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2603 % Double Excitation Contribution (+/-): 0.1480 % / 0.5917 % ||T1||/||T2|| : 11.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.672024 | | 6 3 | 2 1 | 16 | | -0.204121 | | 7 2 | 1 1 | 7 | | 0.672024 | | 7 2 | 2 1 | 8 | | -0.204121 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004267 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004688 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006261 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004128 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003649 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005105 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003649 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003956 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005105 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004128 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004008 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004267 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008916 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006261 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004777 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004688 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004008 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004376 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003699 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010074 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004757 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004232 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004065 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005127 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004434 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005992 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004315 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005759 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006644 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004255 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009134 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003806 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006651 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007703 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003532 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005610 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003589 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003629 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009553 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004446 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005395 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003627 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003537 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005520 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007748 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003987 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003596 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005402 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004376 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003699 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009134 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005127 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003806 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004434 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005992 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004315 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010074 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004757 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005759 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006644 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004232 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004255 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004065 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003629 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005395 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006651 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007703 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003589 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005520 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007748 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003987 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003627 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003537 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009553 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004446 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003596 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003532 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005610 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005402 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003906 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004322 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005853 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004445 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015029 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006206 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004931 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004709 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007030 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.010895 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010464 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004643 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003746 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004710 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005683 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006444 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003860 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006140 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003686 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004408 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008915 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006405 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006510 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004653 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007330 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005529 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004141 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003906 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004322 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005853 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004445 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008916 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010464 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004643 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004777 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003746 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004710 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004931 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004709 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007030 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010895 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006444 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015029 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006206 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008915 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003860 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006140 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003686 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004408 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006405 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006510 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004653 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007330 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005529 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004141 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005683 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003440 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.4699746203 Total MP2 energy: -108.7851632867 Total CC2 energy: -108.7868017776 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7273216 | 19.79143 | 159628.637 | 95.91 | | ^1Ag | 2 | 0.7703503 | 20.96230 | 169072.353 | 97.00 | | ^1Ag | 3 | 0.8165068 | 22.21828 | 179202.537 | 95.17 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6567867 | 17.87208 | 144148.026 | 99.25 | | ^3Ag | 2 | 0.7215729 | 19.63500 | 158366.934 | 98.88 | | ^3Ag | 3 | 0.8091133 | 22.01709 | 177579.845 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6133971 | 16.69138 | 134625.105 | 96.24 | | ^1B3u | 2 | 0.7406984 | 20.15543 | 162564.496 | 96.28 | | ^1B3u | 3 | 0.8681391 | 23.62327 | 190534.511 | 97.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5163898 | 14.05168 | 113334.457 | 99.16 | | ^3B3u | 2 | 0.7225649 | 19.66199 | 158584.657 | 98.90 | | ^3B3u | 3 | 0.8542629 | 23.24568 | 187489.038 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6133971 | 16.69138 | 134625.105 | 96.24 | | ^1B2u | 2 | 0.7406984 | 20.15543 | 162564.496 | 96.28 | | ^1B2u | 3 | 0.8681391 | 23.62327 | 190534.511 | 97.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5163898 | 14.05168 | 113334.457 | 99.16 | | ^3B2u | 2 | 0.7225649 | 19.66199 | 158584.657 | 98.90 | | ^3B2u | 3 | 0.8542629 | 23.24568 | 187489.038 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9003534 | 24.49986 | 197604.720 | 97.32 | | ^1B1g | 2 | 0.9042475 | 24.60583 | 198459.394 | 97.43 | | ^1B1g | 3 | 1.2296788 | 33.46126 | 269883.308 | 96.52 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8861200 | 24.11255 | 194480.850 | 99.23 | | ^3B1g | 2 | 0.9055687 | 24.64178 | 198749.348 | 99.15 | | ^3B1g | 3 | 1.2129650 | 33.00646 | 266215.044 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6962245 | 18.94523 | 152803.604 | 97.79 | | ^1B1u | 2 | 0.7130142 | 19.40210 | 156488.538 | 96.74 | | ^1B1u | 3 | 0.7369122 | 20.05240 | 161733.540 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6118086 | 16.64816 | 134276.474 | 99.50 | | ^3B1u | 2 | 0.6522068 | 17.74745 | 143142.844 | 99.47 | | ^3B1u | 3 | 0.6715844 | 18.27474 | 147395.731 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5514532 | 15.00580 | 121029.982 | 96.42 | | ^1B2g | 2 | 0.7600751 | 20.68270 | 166817.199 | 96.38 | | ^1B2g | 3 | 0.9209912 | 25.06145 | 202134.202 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4961694 | 13.50146 | 108896.599 | 99.14 | | ^3B2g | 2 | 0.7519467 | 20.46151 | 165033.232 | 98.96 | | ^3B2g | 3 | 0.9112063 | 24.79519 | 199986.669 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5514532 | 15.00580 | 121029.982 | 96.42 | | ^1B3g | 2 | 0.7600751 | 20.68270 | 166817.199 | 96.38 | | ^1B3g | 3 | 0.9209912 | 25.06145 | 202134.202 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4961694 | 13.50146 | 108896.599 | 99.14 | | ^3B3g | 2 | 0.7519467 | 20.46151 | 165033.232 | 98.96 | | ^3B3g | 3 | 0.9112063 | 24.79519 | 199986.669 | 98.87 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6856905 | 18.65859 | 150491.658 | 98.09 | | ^1Au | 2 | 0.6962244 | 18.94523 | 152803.594 | 97.79 | | ^1Au | 3 | 1.1838415 | 32.21397 | 259823.174 | 96.58 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6522060 | 17.74743 | 143142.662 | 99.47 | | ^3Au | 2 | 0.6856293 | 18.65692 | 150478.236 | 99.30 | | ^3Au | 3 | 1.1630726 | 31.64882 | 255264.938 | 98.90 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.0594801857 2 ^1Ag -108.0164514483 3 ^1Ag -107.9702949317 1 ^3Ag -108.1300150373 2 ^3Ag -108.0652289267 3 ^3Ag -107.9776884632 1 ^1B3u -108.1734046617 2 ^1B3u -108.0461034276 3 ^1B3u -107.9186626600 1 ^3B3u -108.2704119916 2 ^3B3u -108.0642369058 3 ^3B3u -107.9325388563 1 ^1B2u -108.1734046617 2 ^1B2u -108.0461034276 3 ^1B2u -107.9186626600 1 ^3B2u -108.2704119916 2 ^3B2u -108.0642369058 3 ^3B2u -107.9325388563 1 ^1B1g -107.8864484177 2 ^1B1g -107.8825542345 3 ^1B1g -107.5571229354 1 ^3B1g -107.9006818153 2 ^3B1g -107.8812331104 3 ^3B1g -107.5738367772 1 ^1B1u -108.0905773218 2 ^1B1u -108.0737875304 3 ^1B1u -108.0498895417 1 ^3B1u -108.1749931381 2 ^3B1u -108.1345949849 3 ^3B1u -108.1152174081 1 ^1B2g -108.2353486005 2 ^1B2g -108.0267266877 3 ^1B2g -107.8658105801 1 ^3B2g -108.2906323590 2 ^3B2g -108.0348550361 3 ^3B2g -107.8755954592 1 ^1B3g -108.2353486005 2 ^1B3g -108.0267266877 3 ^1B3g -107.8658105801 1 ^3B3g -108.2906323590 2 ^3B3g -108.0348550361 3 ^3B3g -107.8755954592 1 ^1Au -108.1011113224 2 ^1Au -108.0905773692 3 ^1Au -107.6029602812 1 ^3Au -108.1345958135 2 ^3Au -108.1011724797 3 ^3Au -107.6237291296 Total SCF energy: -108.4699746203 Total RSTAR energy: -108.7868017776 Total CCSD energy: -108.7964963171 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7272209 | 19.78869 | 159606.528 | 95.00 | | ^1Ag | 2 | 0.7653484 | 20.82619 | 167974.562 | 95.63 | | ^1Ag | 3 | 0.8211449 | 22.34449 | 180220.483 | 94.39 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6546626 | 17.81428 | 143681.834 | 99.06 | | ^3Ag | 2 | 0.7204360 | 19.60406 | 158117.430 | 98.69 | | ^3Ag | 3 | 0.8158840 | 22.20133 | 179065.835 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6081471 | 16.54853 | 133472.867 | 94.35 | | ^1B3u | 2 | 0.7379109 | 20.07958 | 161952.726 | 95.17 | | ^1B3u | 3 | 0.8626964 | 23.47516 | 189339.979 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5138341 | 13.98214 | 112773.558 | 98.91 | | ^3B3u | 2 | 0.7195767 | 19.58068 | 157928.833 | 98.66 | | ^3B3u | 3 | 0.8480642 | 23.07700 | 186128.570 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6081471 | 16.54853 | 133472.867 | 94.35 | | ^1B2u | 2 | 0.7379109 | 20.07958 | 161952.726 | 95.17 | | ^1B2u | 3 | 0.8626964 | 23.47516 | 189339.979 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5138341 | 13.98214 | 112773.558 | 98.91 | | ^3B2u | 2 | 0.7195767 | 19.58068 | 157928.833 | 98.66 | | ^3B2u | 3 | 0.8480642 | 23.07700 | 186128.570 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8925335 | 24.28707 | 195888.458 | 96.22 | | ^1B1g | 2 | 0.8956996 | 24.37322 | 196583.329 | 96.22 | | ^1B1g | 3 | 1.1192673 | 30.45681 | 245650.771 | 8.64 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8785227 | 23.90582 | 192813.444 | 98.94 | | ^3B1g | 2 | 0.8971158 | 24.41176 | 196894.156 | 98.84 | | ^3B1g | 3 | 1.1035049 | 30.02789 | 242191.319 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6887944 | 18.74305 | 151172.902 | 96.55 | | ^1B1u | 2 | 0.7084695 | 19.27844 | 155491.088 | 95.36 | | ^1B1u | 3 | 0.7376975 | 20.07377 | 161905.888 | 94.47 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6056782 | 16.48134 | 132931.009 | 99.39 | | ^3B1u | 2 | 0.6474243 | 17.61731 | 142093.219 | 99.35 | | ^3B1u | 3 | 0.6686169 | 18.19399 | 146744.450 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5484818 | 14.92495 | 120377.851 | 95.13 | | ^1B2g | 2 | 0.7572791 | 20.60661 | 166203.548 | 95.04 | | ^1B2g | 3 | 0.9163337 | 24.93471 | 201112.003 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4942510 | 13.44925 | 108475.564 | 98.95 | | ^3B2g | 2 | 0.7481872 | 20.35921 | 164208.098 | 98.65 | | ^3B2g | 3 | 0.9068577 | 24.67685 | 199032.249 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5484818 | 14.92495 | 120377.851 | 95.13 | | ^1B3g | 2 | 0.7572791 | 20.60661 | 166203.548 | 95.04 | | ^1B3g | 3 | 0.9163337 | 24.93471 | 201112.003 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4942510 | 13.44925 | 108475.564 | 98.95 | | ^3B3g | 2 | 0.7481872 | 20.35921 | 164208.098 | 98.65 | | ^3B3g | 3 | 0.9068577 | 24.67685 | 199032.249 | 98.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6812180 | 18.53688 | 149510.060 | 97.52 | | ^1Au | 2 | 0.6887944 | 18.74305 | 151172.902 | 96.55 | | ^1Au | 3 | 1.1740681 | 31.94802 | 257678.155 | 94.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6474247 | 17.61732 | 142093.288 | 99.35 | | ^3Au | 2 | 0.6771504 | 18.42620 | 148617.330 | 98.97 | | ^3Au | 3 | 1.1173959 | 30.40589 | 245240.043 | 23.14 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.0692754614 2 ^1Ag -108.0311478929 3 ^1Ag -107.9753513680 1 ^3Ag -108.1418337053 2 ^3Ag -108.0760602887 3 ^3Ag -107.9806123322 1 ^1B3u -108.1883491838 2 ^1B3u -108.0585853934 3 ^1B3u -107.9337998889 1 ^3B3u -108.2826621749 2 ^3B3u -108.0769196031 3 ^3B3u -107.9484321429 1 ^1B2u -108.1883491838 2 ^1B2u -108.0585853934 3 ^1B2u -107.9337998889 1 ^3B2u -108.2826621749 2 ^3B2u -108.0769196031 3 ^3B2u -107.9484321429 1 ^1B1g -107.9039628241 2 ^1B1g -107.9007967575 3 ^1B1g -107.6772290386 1 ^3B1g -107.9179736170 2 ^3B1g -107.8993805242 3 ^3B1g -107.6929914605 1 ^1B1u -108.1077018860 2 ^1B1u -108.0880267846 3 ^1B1u -108.0587988044 1 ^3B1u -108.1908180690 2 ^3B1u -108.1490719705 3 ^3B1u -108.1278793984 1 ^1B2g -108.2480144676 2 ^1B2g -108.0392172241 3 ^1B2g -107.8801626015 1 ^3B2g -108.3022452765 2 ^3B2g -108.0483091663 3 ^3B2g -107.8896386565 1 ^1B3g -108.2480144676 2 ^1B3g -108.0392172241 3 ^1B3g -107.8801626015 1 ^3B3g -108.3022452765 2 ^3B3g -108.0483091663 3 ^3B3g -107.8896386565 1 ^1Au -108.1152783529 2 ^1Au -108.1077018860 3 ^1Au -107.6224282434 1 ^3Au -108.1490716561 2 ^3Au -108.1193459332 3 ^3Au -107.6791004546 Total SCF energy: -108.4699746203 Total RSTAR energy: -108.7964963171 Total CC3 energy: -108.8070883873 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7250328 | 19.72914 | 159126.296 | 93.69 | | ^1Ag | 2 | 0.7638301 | 20.78487 | 167641.319 | 94.82 | | ^1Ag | 3 | 0.8189421 | 22.28455 | 179737.013 | 92.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6533051 | 17.77734 | 143383.890 | 98.86 | | ^3Ag | 2 | 0.7197691 | 19.58591 | 157971.066 | 98.37 | | ^3Ag | 3 | 0.8138721 | 22.14659 | 178624.283 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6071534 | 16.52149 | 133254.776 | 93.04 | | ^1B3u | 2 | 0.7365268 | 20.04191 | 161648.949 | 94.00 | | ^1B3u | 3 | 0.8581677 | 23.35193 | 188346.039 | 95.06 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5140288 | 13.98744 | 112816.289 | 98.70 | | ^3B3u | 2 | 0.7188606 | 19.56119 | 157771.665 | 98.35 | | ^3B3u | 3 | 0.8443041 | 22.97468 | 185303.330 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6071534 | 16.52149 | 133254.776 | 93.04 | | ^1B2u | 2 | 0.7365268 | 20.04191 | 161648.949 | 94.00 | | ^1B2u | 3 | 0.8581677 | 23.35193 | 188346.039 | 95.06 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5140288 | 13.98744 | 112816.289 | 98.70 | | ^3B2u | 2 | 0.7188606 | 19.56119 | 157771.665 | 98.35 | | ^3B2u | 3 | 0.8443041 | 22.97468 | 185303.330 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8886023 | 24.18010 | 195025.669 | 95.40 | | ^1B1g | 2 | 0.8917903 | 24.26685 | 195725.346 | 95.35 | | ^1B1g | 3 | 1.0279930 | 27.97311 | 225618.372 | 2.58 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8750970 | 23.81260 | 192061.592 | 98.69 | | ^3B1g | 2 | 0.8932985 | 24.30789 | 196056.361 | 98.55 | | ^3B1g | 3 | 1.0074139 | 27.41313 | 221101.798 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6855179 | 18.65389 | 150453.797 | 95.89 | | ^1B1u | 2 | 0.7067546 | 19.23177 | 155114.704 | 94.49 | | ^1B1u | 3 | 0.7355370 | 20.01498 | 161431.713 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6053687 | 16.47292 | 132863.077 | 99.31 | | ^3B1u | 2 | 0.6463195 | 17.58725 | 141850.739 | 99.26 | | ^3B1u | 3 | 0.6673265 | 18.15888 | 146461.237 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5475592 | 14.89984 | 120175.362 | 94.13 | | ^1B2g | 2 | 0.7570373 | 20.60003 | 166150.470 | 93.87 | | ^1B2g | 3 | 0.9112415 | 24.79614 | 199994.398 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4934241 | 13.42675 | 108294.074 | 98.75 | | ^3B2g | 2 | 0.7483316 | 20.36314 | 164239.804 | 98.34 | | ^3B2g | 3 | 0.9024592 | 24.55716 | 198066.903 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5475592 | 14.89984 | 120175.362 | 94.13 | | ^1B3g | 2 | 0.7570373 | 20.60003 | 166150.470 | 93.87 | | ^1B3g | 3 | 0.9112415 | 24.79614 | 199994.398 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4934241 | 13.42675 | 108294.074 | 98.75 | | ^3B3g | 2 | 0.7483316 | 20.36314 | 164239.804 | 98.34 | | ^3B3g | 3 | 0.9024592 | 24.55716 | 198066.903 | 98.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6789487 | 18.47513 | 149012.014 | 97.22 | | ^1Au | 2 | 0.6855165 | 18.65385 | 150453.481 | 95.89 | | ^1Au | 3 | 1.1671054 | 31.75855 | 256150.020 | 91.45 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6463166 | 17.58717 | 141850.103 | 99.26 | | ^3Au | 2 | 0.6736794 | 18.33175 | 147855.526 | 98.75 | | ^3Au | 3 | 1.0281424 | 27.97718 | 225651.174 | 7.69 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.0820556285 2 ^1Ag -108.0432583273 3 ^1Ag -107.9881462917 1 ^3Ag -108.1537833089 2 ^3Ag -108.0873192447 3 ^3Ag -107.9932162612 1 ^1B3u -108.1999349475 2 ^1B3u -108.0705615743 3 ^1B3u -107.9489206811 1 ^3B3u -108.2930595492 2 ^3B3u -108.0882277798 3 ^3B3u -107.9627842859 1 ^1B2u -108.1999349475 2 ^1B2u -108.0705615743 3 ^1B2u -107.9489206811 1 ^3B2u -108.2930595492 2 ^3B2u -108.0882277798 3 ^3B2u -107.9627842859 1 ^1B1g -107.9184860482 2 ^1B1g -107.9152980849 3 ^1B1g -107.7790954365 1 ^3B1g -107.9319913775 2 ^3B1g -107.9137898717 3 ^3B1g -107.7996744615 1 ^1B1u -108.1215704401 2 ^1B1u -108.1003337887 3 ^1B1u -108.0715513751 1 ^3B1u -108.2017196589 2 ^3B1u -108.1607688601 3 ^3B1u -108.1397618827 1 ^1B2g -108.2595291435 2 ^1B2g -108.0500511348 3 ^1B2g -107.8958468528 1 ^3B2g -108.3136642737 2 ^3B2g -108.0587567712 3 ^3B2g -107.9046291656 1 ^1B3g -108.2595291435 2 ^1B3g -108.0500511348 3 ^1B3g -107.8958468528 1 ^3B3g -108.3136642737 2 ^3B3g -108.0587567712 3 ^3B3g -107.9046291656 1 ^1Au -108.1281396864 2 ^1Au -108.1215718817 3 ^1Au -107.6399830105 1 ^3Au -108.1607717545 2 ^3Au -108.1334090373 3 ^3Au -107.7789459811 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4763.735 1022.202 Date and time (Linux) : Wed Oct 9 09:36:56 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 19 minutes 24 seconds Total wall time used in DALTON: 17 minutes 2 seconds Date and time (Linux) : Wed Oct 9 09:36:56 2019 Host name : nazare020.cluster