************************************************************************ *************** 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 10:08:29 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 1.00000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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 ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.640189 0.000000 1.000000 0.000000 IC 10.640189 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 47497.18 MHz ( 1.584335 cm-1) @ Nuclear repulsion energy : 40.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F 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: 0.38 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 -26.398767 -2.018553 -0.749297 Huckel EHT eigenvalues for symmetry : 2 -0.863517 Huckel EHT eigenvalues for symmetry : 3 -0.863517 Huckel EHT eigenvalues for symmetry : 5 -26.399299 -1.359688 -0.444796 Huckel EHT eigenvalues for symmetry : 6 -0.596483 Huckel EHT eigenvalues for symmetry : 7 -0.596483 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:08:29 2019 Host name : nazare070.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 18 @ 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 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 -198.268378809 3.43D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993176 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.600169917 7.82D-01 -3.32D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.988909 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.620210845 1.89D-01 -2.00D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994831 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.621882155 5.03D-02 -1.67D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992817 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.621996874 6.18D-03 -1.15D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993270 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.621998695 7.47D-04 -1.82D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993221 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.621998727 7.60D-05 -3.15D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993225 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.621998727 7.27D-06 -3.85D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993225 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.621998727 7.01D-07 -3.18D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.621998727076 7.01D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.38774730 -2.08224786 -0.90043637 0.68693571 0.86731859 1.93417417 2.84194484 3.32623054 4.32417766 6.66900430 7.00504200 8.70375024 9.20214037 10.83866582 13.80736564 22.28723368 2 B3u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841 7.15461022 8.80938329 9.14140873 3 B2u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841 7.15461022 8.80938329 9.14140873 4 B1g 1.93417417 6.66900430 8.70375024 5 B1u -26.38694307 -1.36812797 0.48370656 0.88748257 1.35852187 2.48765110 3.05583549 3.58988025 6.74942554 8.13172771 8.25124425 8.98555508 10.67908457 13.52735886 17.04738213 22.25917987 6 B2g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276 8.91707376 9.21676884 10.22655364 7 B3g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276 8.91707376 9.21676884 10.22655364 8 Au 2.48765110 8.13172771 8.98555508 E(LUMO) : 0.48370656 au (symmetry 5) - E(HOMO) : -0.55293039 au (symmetry 6) ------------------------------------------ gap : 1.03663695 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.156 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.621998727076 @ Nuclear repulsion: 40.500000000000 @ Electronic energy: -239.121998727076 @ Final gradient norm: 0.000000701186 Date and time (Linux) : Wed Oct 9 10:08:29 2019 Host name : nazare070.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 F :s 0.7036 -0.0060 0.0028 0.0340 -0.0343 0.0000 -0.1936 2 F :s -0.0111 0.6274 0.2435 -0.2011 -0.0987 0.0000 -0.8899 3 F :s 0.0041 -0.0030 -0.0123 -0.5191 -0.0486 -0.0000 0.5619 4 F :s 0.0011 -0.0925 0.1695 2.0064 -0.0306 -0.0000 -0.8817 5 F :pz -0.0040 -0.2337 0.6554 -0.1274 0.0525 0.0000 0.3612 6 F :pz 0.0023 0.0180 -0.0071 -0.0956 0.8437 0.0000 -1.0895 7 F :pz 0.0013 0.0591 -0.0642 0.0755 -1.1409 0.0000 0.5599 8 F :dxx 0.0008 -0.0024 0.0022 -0.0501 0.0049 0.0035 0.0713 9 F :dyy 0.0008 -0.0024 0.0022 -0.0501 0.0049 -0.0035 0.0713 10 F :dzz 0.0009 0.0070 -0.0092 -0.0535 -0.0118 -0.0000 0.0483 11 F :dxx 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 -0.3258 0.6616 12 F :dyy 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 0.3258 0.6616 13 F :dzz 0.0014 0.0138 -0.0271 -0.3805 -0.0498 -0.0000 0.0081 14 F :fxxz 0.0000 0.0004 -0.0019 0.0032 -0.0588 0.0093 0.0716 15 F :fyyz 0.0000 0.0004 -0.0019 0.0032 -0.0588 -0.0093 0.0716 16 F :fzzz 0.0000 -0.0042 0.0034 0.0083 -0.0547 -0.0000 0.0684 Orbital 8 9 10 11 12 13 1 F :s -0.6600 -0.1265 -0.0000 0.0973 -0.0000 -0.1858 2 F :s -2.9719 -0.5904 -0.0000 0.0785 -0.0000 -0.5784 3 F :s 0.8072 0.0328 0.0000 -0.0690 0.0000 0.2554 4 F :s -0.2842 0.2797 0.0000 -0.2343 -0.0000 0.1119 5 F :pz -0.5778 2.4696 0.0000 0.6204 0.0000 -0.3772 6 F :pz 1.1877 -3.7082 0.0000 0.2024 -0.0000 3.5515 7 F :pz -0.1383 -0.2739 0.0000 -0.1932 -0.0000 -0.4432 8 F :dxx 0.1217 0.0092 0.0004 -0.1179 -0.4070 0.1638 9 F :dyy 0.1217 0.0092 -0.0004 -0.1179 0.4070 0.1638 10 F :dzz 0.1243 -0.0041 0.0000 0.2187 0.0000 -0.1581 11 F :dxx 0.5617 -0.0023 -0.0435 0.1489 0.1843 -0.0076 12 F :dyy 0.5617 -0.0023 0.0435 0.1489 -0.1843 -0.0076 13 F :dzz 0.8171 0.1961 -0.0000 -0.0969 0.0000 0.1118 14 F :fxxz -0.0882 0.2301 -0.3322 0.0514 0.0101 -0.6107 15 F :fyyz -0.0882 0.2301 0.3322 0.0514 -0.0101 -0.6107 16 F :fzzz -0.0681 0.3045 -0.0000 -0.2281 -0.0000 -0.4948 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433 2 F :px 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256 3 F :px -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951 4 F :dxz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410 5 F :dxz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021 6 F :fxxx -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455 7 F :fxyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455 8 F :fxzz 0.0047 0.0611 0.0041 -0.2982 0.4638 0.0000 -0.4726 Orbital 8 1 F :px 0.0476 2 F :px 0.2997 3 F :px -0.0529 4 F :dxz 0.7970 5 F :dxz -0.3615 6 F :fxxx -0.1037 7 F :fxyy -0.1037 8 F :fxzz 0.0566 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433 2 F :py 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256 3 F :py -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951 4 F :dyz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410 5 F :dyz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021 6 F :fxxy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455 7 F :fyyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455 8 F :fyzz 0.0047 0.0611 0.0041 -0.2982 0.4638 -0.0000 -0.4726 Orbital 8 1 F :py 0.0476 2 F :py 0.2997 3 F :py -0.0529 4 F :dyz 0.7970 5 F :dyz -0.3615 6 F :fxxy -0.1037 7 F :fyyy -0.1037 8 F :fyzz 0.0566 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0069 -0.0007 0.8140 2 F :dxy 0.6517 0.0871 -0.3686 3 F :fxyz -0.0186 0.6645 -0.0201 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7028 0.0038 0.0091 0.0322 0.1504 0.0000 -0.1274 2 F :s -0.0143 0.7094 -0.3453 0.1723 0.8126 0.0000 -0.5726 3 F :s 0.0051 0.0013 0.0050 -0.1891 0.8601 -0.0000 0.2634 4 F :s -0.0017 0.0683 -1.8880 -0.0584 -8.9282 -0.0000 2.2972 5 F :pz -0.0048 0.2038 0.4621 -0.7258 -0.2226 -0.0000 -0.8754 6 F :pz 0.0068 -0.0261 -0.0411 -0.2237 -0.0396 -0.0000 -0.0919 7 F :pz 0.0031 -0.0437 1.5027 1.1606 3.2734 -0.0000 -1.2102 8 F :dxx 0.0010 0.0016 -0.0066 -0.0203 0.0601 -0.0014 0.0383 9 F :dyy 0.0010 0.0016 -0.0066 -0.0203 0.0601 0.0014 0.0383 10 F :dzz 0.0009 -0.0023 0.0101 -0.0148 0.0769 -0.0000 0.0064 11 F :dxx 0.0020 0.0041 0.0210 -0.0899 0.6856 0.3908 -0.0486 12 F :dyy 0.0020 0.0041 0.0210 -0.0899 0.6856 -0.3908 -0.0486 13 F :dzz 0.0003 -0.0028 -0.0503 -0.3032 0.5761 0.0000 1.1093 14 F :fxxz -0.0003 0.0005 0.0067 0.0136 -0.0064 0.0041 -0.0241 15 F :fyyz -0.0003 0.0005 0.0067 0.0136 -0.0064 -0.0041 -0.0241 16 F :fzzz -0.0000 0.0013 0.0156 0.0313 0.0146 -0.0000 -0.0911 Orbital 8 9 10 11 12 1 F :s -0.4689 0.0668 -0.0000 0.0475 -0.0000 2 F :s -2.3050 0.3283 -0.0000 0.3460 -0.0000 3 F :s 1.2625 -0.5005 -0.0000 -0.0264 0.0000 4 F :s -5.5281 -0.0454 0.0000 1.8783 -0.0000 5 F :pz 0.0224 -2.4646 0.0000 0.6403 -0.0000 6 F :pz -0.1471 5.5393 -0.0000 0.1591 0.0000 7 F :pz 1.7441 0.8628 -0.0000 -1.2805 0.0000 8 F :dxx 0.1433 -0.0300 0.1295 0.1496 0.3944 9 F :dyy 0.1433 -0.0300 -0.1295 0.1496 -0.3944 10 F :dzz 0.1329 -0.0690 -0.0000 -0.3416 0.0000 11 F :dxx 1.1824 -0.2288 -0.0165 -0.2655 -0.2475 12 F :dyy 1.1824 -0.2288 0.0165 -0.2655 0.2475 13 F :dzz 0.8496 -1.1919 -0.0000 0.6260 -0.0000 14 F :fxxz 0.0065 -0.1125 -0.3604 -0.1434 0.1407 15 F :fyyz 0.0065 -0.1125 0.3604 -0.1434 -0.1407 16 F :fzzz -0.0029 -0.3652 -0.0000 -0.3704 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927 2 F :px 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908 3 F :px 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516 4 F :dxz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327 5 F :dxz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464 6 F :fxxx 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867 7 F :fxyy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867 8 F :fxzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359 Orbital 8 1 F :px -0.7449 2 F :px 2.2114 3 F :px 0.2233 4 F :dxz 0.2912 5 F :dxz -0.9890 6 F :fxxx -0.3399 7 F :fxyy -0.3399 8 F :fxzz 0.4273 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927 2 F :py 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908 3 F :py 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516 4 F :dyz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327 5 F :dyz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464 6 F :fxxy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867 7 F :fyyy 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867 8 F :fyzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359 Orbital 8 1 F :py -0.7449 2 F :py 2.2114 3 F :py 0.2233 4 F :dyz 0.2912 5 F :dyz -0.9890 6 F :fxxy -0.3399 7 F :fyyy -0.3399 8 F :fyzz 0.4273 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0028 -0.2590 -0.7888 2 F :dxy 0.7816 0.0331 0.4951 3 F :fxyz 0.0081 0.7207 -0.2813 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:08:29 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -199.1435299565679600 Iter. 1: Coupled cluster CC2 energy : -199.1435043023138007 Iter. 2: Coupled cluster CC2 energy : -199.1462825441075779 Iter. 3: Coupled cluster CC2 energy : -199.1464840719201561 Iter. 4: Coupled cluster CC2 energy : -199.1464466497776300 Iter. 5: Coupled cluster CC2 energy : -199.1464480057237836 Iter. 6: Coupled cluster CC2 energy : -199.1464497442918002 Iter. 7: Coupled cluster CC2 energy : -199.1464496798713242 Iter. 8: Coupled cluster CC2 energy : -199.1464496706864509 CC2 energy converged to within 0.10D-07 is -199.146449670686 Final 2-norm of the CC vector function: 1.22811722D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6219987271 Total MP2 energy: -199.1435299566 Total CC2 energy: -199.1464496707 +--------------------------------------------+ ! 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: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0563139143 28.7437637686 2 1.1252437432 30.6194398248 3 1.1682558534 31.7898588813 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.090135756378004 @@ 1 2 -198.021205927532520 @@ 1 3 -197.978193817325405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3441 % Double Excitation Contribution : 2.6559 % ||T1||/||T2|| : 6.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.689403 | | 7 7 | 1 1 | 89 | | 0.689403 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.033867 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.033867 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.036031 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.036031 | | 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | 0.035304 | | 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.035304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.032594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3502 % Double Excitation Contribution : 3.6498 % ||T1||/||T2|| : 5.1380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.381108 | | 6 6 | 1 1 | 82 | | 0.602378 | | 7 7 | 1 1 | 89 | | 0.602378 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.053357 | | 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | -0.039316 | | 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.039316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.196316 Printed all double excitations greater than 0.038209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7938 % Double Excitation Contribution : 3.2062 % ||T1||/||T2|| : 5.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.866407 | | 2 2 | 1 1 | 40 | | -0.204771 | | 3 3 | 1 1 | 47 | | -0.204771 | | 6 6 | 1 1 | 82 | | 0.218395 | | 7 7 | 1 1 | 89 | | 0.218395 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.041828 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.041828 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.039932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035812 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9803677552 26.6771636549 2 1.0277937671 27.9676910847 3 1.1216013478 30.5203252048 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.166081915446171 @@ 1 2 -198.118655903603553 @@ 1 3 -198.024848322907644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3269 % Double Excitation Contribution (+/-): 0.3113 % / 0.3617 % ||T1||/||T2|| : 12.1481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.214190 | | 2 2 | 1 1 | 40 | | 0.224638 | | 3 3 | 1 1 | 47 | | 0.224638 | | 6 6 | 1 1 | 82 | | 0.635003 | | 7 7 | 1 1 | 89 | | 0.635003 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.022569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1075 % Double Excitation Contribution (+/-): 0.2804 % / 0.6120 % ||T1||/||T2|| : 10.5380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.682198 | | 7 7 | 1 1 | 89 | | -0.682198 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.028296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9951 % Double Excitation Contribution (+/-): 0.3355 % / 0.6694 % ||T1||/||T2|| : 9.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.945050 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.023161 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.021051 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.021051 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.026057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020049 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5023768987 13.6703708079 2 0.8856737079 24.1004075490 3 1.1318214007 30.7984269902 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.644072772016187 @@ 2 2 -198.260775962835879 @@ 2 3 -198.014628270036098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4846 % Double Excitation Contribution : 2.5154 % ||T1||/||T2|| : 6.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.931118 | | 5 6 | 2 1 | 53 | | -0.315111 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.034915 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.048549 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.033833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4625 % Double Excitation Contribution : 3.5375 % ||T1||/||T2|| : 5.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.300421 | | 5 6 | 2 1 | 53 | | 0.925770 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.053051 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046654 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.038928 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196431 Printed all double excitations greater than 0.037617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4869 % Double Excitation Contribution : 4.5131 % ||T1||/||T2|| : 4.5998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.969011 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.046536 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.052368 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.058320 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.048580 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.060379 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.074538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042488 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4421195382 12.0306846216 2 0.8614140936 23.4402698652 3 1.0994969460 29.9188338341 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.704330132451418 @@ 2 2 -198.285035577073870 @@ 2 3 -198.046952724730744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1834 % Double Excitation Contribution (+/-): 0.2481 % / 0.5685 % ||T1||/||T2|| : 11.0210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.923105 | | 5 6 | 2 1 | 53 | | -0.358952 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.023624 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.019446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.3768 % / 0.8030 % ||T1||/||T2|| : 9.1522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.341970 | | 5 6 | 2 1 | 53 | | 0.915303 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022939 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.023238 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.024981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4585 % Double Excitation Contribution (+/-): 0.5256 % / 1.0159 % ||T1||/||T2|| : 7.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.960417 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.033969 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.026730 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.027801 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.029494 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.036715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024831 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5023768987 13.6703708079 2 0.8856737079 24.1004075490 3 1.1318214007 30.7984269902 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.644072772016187 @@ 3 2 -198.260775962835879 @@ 3 3 -198.014628270036127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4846 % Double Excitation Contribution : 2.5154 % ||T1||/||T2|| : 6.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.931118 | | 5 7 | 2 1 | 56 | | -0.315111 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.033833 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.034915 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.048549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4625 % Double Excitation Contribution : 3.5375 % ||T1||/||T2|| : 5.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.300421 | | 5 7 | 2 1 | 56 | | 0.925770 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.038928 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046654 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.053051 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196431 Printed all double excitations greater than 0.037617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4869 % Double Excitation Contribution : 4.5131 % ||T1||/||T2|| : 4.5998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.969011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.052368 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.046536 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.060379 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.074538 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.048580 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.058320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042488 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4421195382 12.0306846216 2 0.8614140936 23.4402698652 3 1.0994969460 29.9188338341 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.704330132451418 @@ 3 2 -198.285035577073870 @@ 3 3 -198.046952724730744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1834 % Double Excitation Contribution (+/-): 0.2481 % / 0.5685 % ||T1||/||T2|| : 11.0210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.923105 | | 5 7 | 2 1 | 56 | | -0.358952 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.019446 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.023624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.3768 % / 0.8030 % ||T1||/||T2|| : 9.1522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.341970 | | 5 7 | 2 1 | 56 | | 0.915303 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.023238 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022939 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.024981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4585 % Double Excitation Contribution (+/-): 0.5256 % / 1.0159 % ||T1||/||T2|| : 7.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.960417 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.033969 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.026730 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.029494 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.036715 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.027801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024831 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0526958637 28.6453116021 2 1.0563141294 28.7437696208 3 1.2441578911 33.8552583937 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.093753807034744 @@ 4 2 -198.090135541311099 @@ 4 3 -197.902291779546232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2057 % Double Excitation Contribution : 2.7943 % ||T1||/||T2|| : 5.8981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.686339 | | 7 6 | 1 1 | 30 | | -0.686336 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.034742 | | 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | 0.034741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9957 % Double Excitation Contribution : 3.0043 % ||T1||/||T2|| : 5.6821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.688168 | | 7 6 | 1 1 | 30 | | 0.688167 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.037639 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.037639 | | 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.035243 | | 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | -0.035243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196973 Printed all double excitations greater than 0.034666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4791 % Double Excitation Contribution : 4.5209 % ||T1||/||T2|| : 4.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.684640 | | 3 2 | 1 1 | 10 | | 0.684654 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.044433 | | 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.054456 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.044435 | | 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.054456 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.045412 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.045412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042525 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0277935303 27.9676846426 2 1.0537255706 28.6733313527 3 1.2319559837 33.5232276010 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.118656140346161 @@ 4 2 -198.092724100114395 @@ 4 3 -197.914493687032376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1075 % Double Excitation Contribution (+/-): 0.2804 % / 0.6120 % ||T1||/||T2|| : 10.5379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.682198 | | 7 6 | 1 1 | 30 | | 0.682196 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005428 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004488 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005099 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006816 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004874 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005428 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006816 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004874 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005099 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.004802 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004364 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005413 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004488 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005413 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004802 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004364 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004220 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006833 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004405 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.006465 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.006465 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006833 | | 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004405 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008054 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011656 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012160 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005042 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013327 | | 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.003782 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.005090 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005285 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.007844 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007562 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009316 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004668 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011655 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012160 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005042 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008089 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.003958 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.013468 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008055 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005285 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.007844 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007562 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009316 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (+) 7449 | 0.003843 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.004513 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.013468 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.014969 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004668 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008089 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.003958 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (+) 8114 | 0.003843 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.004513 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013327 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.014969 | | 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.003782 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005090 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.008131 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012117 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008329 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004765 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009940 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006973 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.005748 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008665 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004701 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.004016 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006510 | | 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004232 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007281 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.005748 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008665 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004701 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.004016 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012151 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.011616 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.015481 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016548 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.003868 | | 6 5 3 1 | 3 10 1 3 | 19 38 | (-) 14943 | 0.003878 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009940 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006974 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012151 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.011617 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.015481 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016548 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007281 | | 3 5 6 1 | 6 8 1 2 | 35 22 | (-) 14271 | 0.003878 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006510 | | 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004232 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012117 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008329 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.003868 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.008131 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004765 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005638 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.005638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.003779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9626 % Double Excitation Contribution (+/-): 0.3197 % / 0.7177 % ||T1||/||T2|| : 9.7670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.692822 | | 7 6 | 1 1 | 30 | | -0.692822 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005562 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.006007 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.005568 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005035 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.007203 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005035 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | 0.005562 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | -0.007203 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.005035 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | 0.005035 | | 7 6 5 5 | 1 1 2 2 | 45 45 | (-) 3037 | -0.004499 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | -0.004954 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004474 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | 0.004474 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.006007 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.005568 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.004474 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004954 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004474 | | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.006038 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.005569 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.005569 | | 8 5 6 6 | 3 5 1 1 | 54 56 | (-) 3794 | -0.004259 | | 8 5 6 6 | 1 6 1 1 | 52 57 | (+) 3860 | -0.004415 | | 8 5 6 6 | 2 6 1 1 | 53 57 | (-) 3861 | -0.004259 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | 0.007367 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | -0.004809 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.008256 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | -0.008256 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007367 | | 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004809 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | 0.008590 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | 0.012622 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | -0.012716 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | 0.005245 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.014638 | | 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | 0.004152 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | 0.005683 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005451 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008086 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007791 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009595 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | -0.004788 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012622 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012716 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005245 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | -0.008318 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | 0.004075 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014333 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008590 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | 0.005451 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | -0.008086 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007791 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009595 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004629 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | -0.014333 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018009 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004788 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008317 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004075 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.004629 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014638 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018009 | | 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004152 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005683 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | -0.010212 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | -0.013166 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | 0.008876 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | -0.005003 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | -0.010735 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | 0.007285 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.006105 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.009148 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004986 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.004214 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | -0.006869 | | 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | -0.004087 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007657 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | 0.006105 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | -0.009148 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | 0.004986 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004214 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.013072 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.012576 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.016488 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017561 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.010735 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007285 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.013072 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.012576 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | 0.016488 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | -0.017561 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | -0.007657 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006869 | | 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004087 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.013166 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008876 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.010213 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.005003 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007245 | | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.004866 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.007245 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.004866 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.004386 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.004074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2769 % Double Excitation Contribution (+/-): 0.5956 % / 1.1275 % ||T1||/||T2|| : 7.5521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.682659 | | 3 2 | 1 1 | 10 | | 0.682542 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.027872 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.027866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026253 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8797997300 23.9405684814 2 0.8827277411 24.0202437168 3 0.9911321734 26.9700783746 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.266649940667747 @@ 5 2 -198.263721929552133 @@ 5 3 -198.155317497236751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9793 % Double Excitation Contribution : 3.0207 % ||T1||/||T2|| : 5.6661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.511382 | | 3 7 | 1 1 | 90 | | 0.511382 | | 5 1 | 1 3 | 29 | | 0.627918 | | 5 1 | 2 3 | 30 | | -0.203025 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040331 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040331 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.044768 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.042087 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.042087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196956 Printed all double excitations greater than 0.034760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0427 % Double Excitation Contribution : 2.9573 % ||T1||/||T2|| : 5.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.694752 | | 3 7 | 1 1 | 90 | | 0.694752 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | 0.036620 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.036620 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.056815 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.056815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6166 % Double Excitation Contribution : 3.3834 % ||T1||/||T2|| : 5.3438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.449580 | | 3 7 | 1 1 | 90 | | -0.449580 | | 5 1 | 1 3 | 29 | | 0.725585 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057045 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.040218 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.040218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036788 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7967762180 21.6813837987 2 0.8281528117 22.5351843442 3 0.8613041129 23.4372771374 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.349673452638854 @@ 5 2 -198.318296858969575 @@ 5 3 -198.285145557797620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3564 % Double Excitation Contribution (+/-): 0.1954 % / 0.4483 % ||T1||/||T2|| : 12.4247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.905745 | | 5 1 | 2 3 | 30 | | -0.390785 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.003351 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.004193 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.007292 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.005127 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004009 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.005905 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.005905 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.003489 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.006584 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006210 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004176 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004176 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013593 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.014608 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004444 | | 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.005092 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.006421 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005828 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004240 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.010091 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.010091 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014268 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007044 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.004935 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.004935 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.005167 | | 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | 0.003364 | | 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | 0.003364 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005351 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (+) 2732 | 0.003457 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009604 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006627 | | 7 1 3 1 | 7 2 1 2 | 56 15 | (+) 1400 | -0.003361 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.005716 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.004859 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008231 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009807 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004131 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004859 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005218 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (+) 3122 | -0.003442 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003314 | | 1 1 5 1 | 12 2 1 2 | 68 15 | (+) 1412 | 0.003670 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004000 | | 1 1 5 1 | 6 2 2 2 | 75 15 | (+) 1419 | 0.003670 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004000 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.005716 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.004859 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003716 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008231 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009807 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004131 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004859 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005218 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (+) 3129 | -0.003442 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003314 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003741 | | 2 1 6 1 | 4 2 1 3 | 86 28 | (+) 2678 | -0.003440 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003779 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.007085 | | 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004655 | | 3 1 7 1 | 5 4 1 3 | 94 30 | (-) 2878 | -0.003421 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.006284 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.006284 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009961 | | 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003335 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.004210 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003790 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.003541 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009811 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012954 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.004829 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.004210 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003790 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.003541 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009811 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012954 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.004829 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.003921 | | 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | -0.003596 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003581 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005568 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.004210 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005759 | | 6 1 1 2 | 1 3 3 1 | 15 24 | (+) 10699 | 0.003800 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.005414 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.007131 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008442 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004568 | | 2 6 5 5 | 7 4 2 2 | 52 48 | (+) 12368 | 0.003409 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003641 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003641 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.003921 | | 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | -0.003596 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003581 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005568 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.004210 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005759 | | 7 1 1 3 | 1 3 3 1 | 15 27 | (+) 15527 | 0.003800 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.005414 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.007131 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008442 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004568 | | 4 7 6 5 | 3 4 1 2 | 55 48 | (+) 16995 | 0.003409 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003641 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1563 % Double Excitation Contribution (+/-): 0.3377 % / 0.5060 % ||T1||/||T2|| : 10.8412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.688349 | | 3 7 | 1 1 | 90 | | 0.688349 | +-----------------------------------------------------------------------------+ | 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.019107 | | 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.019107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0154 % Double Excitation Contribution (+/-): 0.3248 % / 0.6598 % ||T1||/||T2|| : 10.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.699672 | | 3 7 | 1 1 | 90 | | 0.699672 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.022646 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.022646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019845 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7615710087 20.7234013207 2 0.8556286332 23.2828394789 3 0.9544181386 25.9710386653 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.384878661995486 @@ 6 2 -198.290821037491213 @@ 6 3 -198.192031532125810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7557 % Double Excitation Contribution : 3.2443 % ||T1||/||T2|| : 5.4611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.973138 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.037642 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051070 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.048848 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044186 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.038186 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.050785 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.041292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3605 % Double Excitation Contribution : 3.6395 % ||T1||/||T2|| : 5.1455 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 | 22 | | 0.922552 | | 5 2 | 2 1 | 23 | | -0.304425 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.051543 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.047253 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.067136 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.043882 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.052500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7876 % Double Excitation Contribution : 3.2124 % ||T1||/||T2|| : 5.4891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.966122 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.036089 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.049667 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.039624 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.052870 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.044202 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042241 | | 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035846 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7425427897 20.2056171416 2 0.8031845119 21.8557623438 3 0.9454104088 25.7259258706 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.403906881032810 @@ 6 2 -198.343265158823101 @@ 6 3 -198.201039261862292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9267 % Double Excitation Contribution (+/-): 0.3623 % / 0.7110 % ||T1||/||T2|| : 9.6006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.981725 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025331 | | 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.023471 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.021645 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.022939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9319 % Double Excitation Contribution (+/-): 0.2992 % / 0.7689 % ||T1||/||T2|| : 9.6239 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 | 22 | | 0.914517 | | 5 2 | 2 1 | 23 | | -0.360724 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.024313 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.022660 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.031919 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.020941 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.024541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9048 % Double Excitation Contribution (+/-): 0.3560 % / 0.7392 % ||T1||/||T2|| : 9.5028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.980146 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.024467 | | 6 1 1 1 | 3 6 2 3 | 10 32 | (+) 8646 | 0.023053 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.025004 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.022215 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.021413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020931 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7615710087 20.7234013207 2 0.8556286332 23.2828394789 3 0.9544181386 25.9710386653 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.384878661995486 @@ 7 2 -198.290821037491213 @@ 7 3 -198.192031532125810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7557 % Double Excitation Contribution : 3.2443 % ||T1||/||T2|| : 5.4611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.973138 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.037642 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051070 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.048848 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.041292 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.050785 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.038186 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3605 % Double Excitation Contribution : 3.6395 % ||T1||/||T2|| : 5.1455 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 | 25 | | 0.922552 | | 5 3 | 2 1 | 26 | | -0.304425 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.051543 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.047253 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.067136 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.043882 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.052500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7876 % Double Excitation Contribution : 3.2124 % ||T1||/||T2|| : 5.4891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.966122 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.036089 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.049667 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.039624 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.044202 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.052870 | | 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.036701 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035846 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7425427897 20.2056171416 2 0.8031845119 21.8557623438 3 0.9454104088 25.7259258706 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.403906881032810 @@ 7 2 -198.343265158823101 @@ 7 3 -198.201039261862292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9267 % Double Excitation Contribution (+/-): 0.3623 % / 0.7110 % ||T1||/||T2|| : 9.6006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.981725 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025331 | | 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.023471 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.022939 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.021645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9319 % Double Excitation Contribution (+/-): 0.2992 % / 0.7689 % ||T1||/||T2|| : 9.6239 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 | 25 | | 0.914517 | | 5 3 | 2 1 | 26 | | -0.360724 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.024313 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.022660 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.031919 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.020941 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.024541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9048 % Double Excitation Contribution (+/-): 0.3560 % / 0.7392 % ||T1||/||T2|| : 9.5028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.980146 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.024467 | | 8 1 2 1 | 2 10 1 3 | 23 36 | (+) 11855 | 0.023053 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.022215 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.025004 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.021413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020931 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8827274966 24.0202370618 2 0.8835503592 24.0426282938 3 1.4173412857 38.5678182805 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.263722174119891 @@ 8 2 -198.262899311458483 @@ 8 3 -197.729108385036255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0427 % Double Excitation Contribution : 2.9573 % ||T1||/||T2|| : 5.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694761 | | 3 6 | 1 1 | 30 | | 0.694743 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.036622 | | 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.036622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197021 Printed all double excitations greater than 0.034393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1552 % Double Excitation Contribution : 2.8448 % ||T1||/||T2|| : 5.8440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.694832 | | 3 6 | 1 1 | 30 | | 0.694845 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.036539 | | 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | 0.036538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.033733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4778 % Double Excitation Contribution : 4.5222 % ||T1||/||T2|| : 4.5949 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 | 17 | | 0.689724 | | 7 2 | 1 1 | 10 | | 0.689732 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.053531 | | 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.053531 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.043022 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.043021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042531 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8613053464 23.4373107026 2 0.8846532021 24.0726381748 3 1.4043201678 38.2134956397 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.285144324301314 @@ 8 2 -198.261796468591797 @@ 8 3 -197.742129502891146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0155 % Double Excitation Contribution (+/-): 0.3248 % / 0.6597 % ||T1||/||T2|| : 10.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.699672 | | 3 6 | 1 1 | 30 | | 0.699673 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009401 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004321 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.004321 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009401 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005152 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005152 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018028 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018028 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006235 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005795 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006235 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005795 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004115 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004115 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013098 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.013097 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.006517 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.007247 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.006516 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007246 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006170 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007737 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009415 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009415 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007737 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007817 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007817 | | 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | -0.004156 | | 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | -0.004156 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014407 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005202 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009062 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007398 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007775 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011606 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007398 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007775 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007590 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009062 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004400 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011605 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005166 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.004023 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004636 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004400 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009361 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004023 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004636 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009361 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005166 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.006326 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013560 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016976 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005545 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005141 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007409 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005069 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005427 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005400 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005195 | | 1 7 6 5 | 5 2 1 2 | 57 46 | (+) 7245 | -0.004027 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004579 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004792 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004194 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.004902 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007181 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004752 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.006326 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.013560 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016975 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005545 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007409 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005069 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005141 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005400 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005195 | | 4 6 6 5 | 2 2 1 2 | 54 46 | (+) 11866 | -0.004027 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004579 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005427 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004195 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004902 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004792 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004752 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006170 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007590 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011762 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014408 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.013383 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005202 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004748 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.007777 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006979 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007510 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004955 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011762 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.005996 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004059 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006012 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012561 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004748 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.007777 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006979 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007510 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004428 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012561 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.015334 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004955 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.005996 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004059 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.004428 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.013384 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.015334 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.003969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9246 % Double Excitation Contribution (+/-): 0.3520 % / 0.7234 % ||T1||/||T2|| : 9.5910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.701167 | | 3 6 | 1 1 | 30 | | 0.701170 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009591 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004396 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004396 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009591 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005263 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005263 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018449 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.018449 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006810 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006408 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006810 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006408 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004179 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004179 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013500 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.013500 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007003 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.007761 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.007004 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.007762 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006518 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007945 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009705 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009705 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.007945 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007971 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007971 | | 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | -0.004218 | | 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | 0.004218 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015381 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005870 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009285 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007964 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.008021 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.013904 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007964 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.008021 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007784 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.009284 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004232 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.004913 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.013904 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005283 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | 0.004668 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | 0.004208 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004913 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.010823 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004668 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004208 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.010823 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005283 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.006460 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013942 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.017393 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005622 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005137 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.007560 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005137 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004629 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.005489 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.005270 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004629 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004847 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004386 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.004847 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.005566 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.005430 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004365 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.006460 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.013942 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.017393 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005622 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007560 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005137 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005137 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005489 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005270 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004629 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004629 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.004386 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.004847 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.004847 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.004365 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.006518 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007784 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011950 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015380 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.013817 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005870 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.004829 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.007901 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.007083 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007624 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004232 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005010 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011950 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006076 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006093 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.015032 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004829 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.007901 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.007083 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007624 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004478 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015031 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.015788 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.005010 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.006076 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004478 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.013817 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.015788 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.006093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.004148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3154 % Double Excitation Contribution (+/-): 0.5704 % / 1.1142 % ||T1||/||T2|| : 7.6394 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 | 17 | | 0.698398 | | 7 2 | 1 1 | 10 | | 0.698479 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.027136 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.027134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025959 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.1464496706864509 Iter. 1: Coupled cluster CCSD energy : -199.1440525210132080 Iter. 2: Coupled cluster CCSD energy : -199.1494052934034187 Iter. 3: Coupled cluster CCSD energy : -199.1497349433702198 Iter. 4: Coupled cluster CCSD energy : -199.1497640892743277 Iter. 5: Coupled cluster CCSD energy : -199.1497750968811999 Iter. 6: Coupled cluster CCSD energy : -199.1497720618106655 Iter. 7: Coupled cluster CCSD energy : -199.1497712636566177 Iter. 8: Coupled cluster CCSD energy : -199.1497711304644440 Iter. 9: Coupled cluster CCSD energy : -199.1497711032945119 Iter. 10: Coupled cluster CCSD energy : -199.1497710997136039 CCSD energy converged to within 0.10D-07 is -199.149771099714 Final 2-norm of the CC vector function: 2.32775889D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6219987271 Total RSTAR energy: -199.1464496707 Total CCSD energy: -199.1497710997 +--------------------------------------------+ ! 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: 20587 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 1.0555820125 28.7238477079 2 1.1225180056 30.5452687341 3 1.1710618898 31.8662150178 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.094189087190614 @@ 1 2 -198.027253094073359 @@ 1 3 -197.978709209883505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0830 % Double Excitation Contribution : 3.9170 % ||T1||/||T2|| : 4.9528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.680942 | | 7 7 | 1 1 | 89 | | 0.680942 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.040356 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.040356 | | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.047124 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.054923 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.047124 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.054923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2429 % Double Excitation Contribution : 9.7571 % ||T1||/||T2|| : 3.0412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.432396 | | 5 5 | 1 2 | 68 | | -0.280187 | | 6 6 | 1 1 | 82 | | 0.547003 | | 7 7 | 1 1 | 89 | | 0.547003 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.126390 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.110914 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.126390 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.110914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.189993 Printed all double excitations greater than 0.062473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4928 % Double Excitation Contribution : 4.5072 % ||T1||/||T2|| : 4.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.851279 | | 6 6 | 1 1 | 82 | | 0.245217 | | 7 7 | 1 1 | 89 | | 0.245217 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.050370 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.047772 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.050370 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.047772 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.043893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042461 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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 0.9796658223 26.6580630880 2 1.0289239480 27.9984448729 3 1.1213012296 30.5121585729 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.170105277413683 @@ 1 2 -198.120847151676685 @@ 1 3 -198.028469870144306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3446 % Double Excitation Contribution (+/-): 0.2964 % / 0.3590 % ||T1||/||T2|| : 12.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.217614 | | 2 2 | 1 1 | 40 | | 0.240785 | | 3 3 | 1 1 | 47 | | 0.240785 | | 6 6 | 1 1 | 82 | | 0.627623 | | 7 7 | 1 1 | 89 | | 0.627623 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.022299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1429 % Double Excitation Contribution (+/-): 0.2138 % / 0.6433 % ||T1||/||T2|| : 10.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.676351 | | 7 7 | 1 1 | 89 | | -0.676351 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.029548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9935 % Double Excitation Contribution (+/-): 0.2619 % / 0.7446 % ||T1||/||T2|| : 9.9172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.941736 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.021249 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.020618 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.020618 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.026569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020065 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.5027885106 13.6815713392 2 0.8887185758 24.1832626216 3 1.1355745908 30.9005564899 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.646982589079329 @@ 2 2 -198.261052523876089 @@ 2 3 -198.014196508893519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1212 % Double Excitation Contribution : 2.8788 % ||T1||/||T2|| : 5.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.926146 | | 5 6 | 2 1 | 53 | | -0.323227 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.042931 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.050479 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.037321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0543 % Double Excitation Contribution : 3.9457 % ||T1||/||T2|| : 4.9339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.311203 | | 5 6 | 2 1 | 53 | | 0.917920 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.044165 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.063703 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.049454 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.050461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196015 Printed all double excitations greater than 0.039728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9174 % Double Excitation Contribution : 5.0826 % ||T1||/||T2|| : 4.3215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.963472 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.049913 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.052810 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.054999 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.078521 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.083759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045089 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.4405710362 11.9885477377 2 0.8634025703 23.4943790696 3 1.1018008561 29.9815264177 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.709200063519006 @@ 2 2 -198.286368529366712 @@ 2 3 -198.047970243631340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1122 % Double Excitation Contribution (+/-): 0.2083 % / 0.6794 % ||T1||/||T2|| : 10.5662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.918619 | | 5 6 | 2 1 | 53 | | -0.368563 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.019516 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.024839 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.023338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7982 % Double Excitation Contribution (+/-): 0.2980 % / 0.9038 % ||T1||/||T2|| : 9.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.354541 | | 5 6 | 2 1 | 53 | | 0.906748 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.025764 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.022170 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.022438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3749 % Double Excitation Contribution (+/-): 0.4445 % / 1.1806 % ||T1||/||T2|| : 7.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.953058 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.031048 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.029056 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.030906 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.039181 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.042283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025496 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.5027885106 13.6815713392 2 0.8887185758 24.1832626216 3 1.1355745908 30.9005564899 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.646982589079329 @@ 3 2 -198.261052523876060 @@ 3 3 -198.014196508893519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1212 % Double Excitation Contribution : 2.8788 % ||T1||/||T2|| : 5.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.926146 | | 5 7 | 2 1 | 56 | | -0.323227 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.037321 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.042931 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.050479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0543 % Double Excitation Contribution : 3.9457 % ||T1||/||T2|| : 4.9339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.311203 | | 5 7 | 2 1 | 56 | | 0.917920 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.044165 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.049454 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.063703 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.050461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196015 Printed all double excitations greater than 0.039728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9174 % Double Excitation Contribution : 5.0826 % ||T1||/||T2|| : 4.3215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.963472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.052810 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.049913 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.078521 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.083759 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.054999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045089 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.4405710362 11.9885477377 2 0.8634025703 23.4943790696 3 1.1018008561 29.9815264177 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.709200063518978 @@ 3 2 -198.286368529366712 @@ 3 3 -198.047970243631340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1122 % Double Excitation Contribution (+/-): 0.2083 % / 0.6794 % ||T1||/||T2|| : 10.5662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.918619 | | 5 7 | 2 1 | 56 | | -0.368563 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.019516 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.023338 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.024839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7982 % Double Excitation Contribution (+/-): 0.2980 % / 0.9038 % ||T1||/||T2|| : 9.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.354541 | | 5 7 | 2 1 | 56 | | 0.906748 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.022170 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.025764 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.022438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3749 % Double Excitation Contribution (+/-): 0.4445 % / 1.1806 % ||T1||/||T2|| : 7.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.953058 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.031048 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.029056 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.039181 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.042283 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.030906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025496 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 1.0546412844 28.6982491944 2 1.0555824159 28.7238586851 3 1.1942413150 32.4969592610 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.095129815280728 @@ 4 2 -198.094188683784807 @@ 4 3 -197.955529784744982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0538 % Double Excitation Contribution : 2.9462 % ||T1||/||T2|| : 5.7396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.680815 | | 7 6 | 1 1 | 30 | | -0.680815 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.035356 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.035356 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.035356 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.035356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197032 Printed all double excitations greater than 0.034329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2378 % Double Excitation Contribution : 4.7622 % ||T1||/||T2|| : 4.4720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.677941 | | 7 6 | 1 1 | 30 | | 0.677941 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.093832 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.054682 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.054682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9902 % Double Excitation Contribution : 96.0098 % ||T1||/||T2|| : 0.2039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.117810 | | 3 2 | 1 1 | 10 | | 0.117810 | | 6 7 | 1 1 | 37 | | 0.077255 | | 7 6 | 1 1 | 30 | | 0.077255 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.817770 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.320394 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.320394 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.213307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.039951 Printed all double excitations greater than 0.195969 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 1.0289228819 27.9984158607 2 1.0520043623 28.6264948943 3 1.1626986589 31.6386399268 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.120848217853450 @@ 4 2 -198.097766737368914 @@ 4 3 -197.987072440849147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1430 % Double Excitation Contribution (+/-): 0.2138 % / 0.6432 % ||T1||/||T2|| : 10.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.676350 | | 7 6 | 1 1 | 30 | | 0.676350 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005809 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004351 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005391 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.004969 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004892 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005809 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.004969 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004892 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005391 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005809 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004452 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005941 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004351 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005941 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005809 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004452 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003748 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004115 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.003869 | | 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.003869 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005519 | | 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.003831 | | 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.003831 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005519 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007149 | | 4 5 1 5 | 2 13 1 1 | 2 66 | (-) 7421 | 0.003775 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.009663 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012183 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004101 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013257 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004135 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005086 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008967 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.006647 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009094 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005133 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.009663 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012183 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004101 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.003714 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.009810 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014405 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007149 | | 8 5 5 5 | 3 14 2 2 | 29 81 | (-) 8093 | 0.003775 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005086 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008967 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.006647 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009094 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005146 | | 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.003807 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.014405 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016287 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005133 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.003714 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.009810 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005146 | | 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.003807 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013257 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016287 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004135 | | 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004132 | | 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004132 | | 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.003764 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.003764 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.006857 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.011287 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007462 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004674 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007996 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005776 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004037 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007709 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004491 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.003760 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004371 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006340 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004037 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007709 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004491 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.003760 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.011233 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.011595 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013301 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016006 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.003962 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007996 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005776 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.011233 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.011595 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013301 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016006 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006340 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004371 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.011287 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007462 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.003962 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.006857 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004674 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.006028 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.006028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.003703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3574 % Double Excitation Contribution (+/-): 0.2382 % / 1.4044 % ||T1||/||T2|| : 7.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.686212 | | 7 6 | 1 1 | 30 | | -0.686212 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.062129 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.033623 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.033623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3012 % Double Excitation Contribution (+/-): 0.5221 % / 85.1768 % ||T1||/||T2|| : 0.4085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.160676 | | 3 2 | 1 1 | 10 | | -0.160676 | | 6 7 | 1 1 | 37 | | 0.213000 | | 7 6 | 1 1 | 30 | | -0.213000 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.780571 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.302203 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.302204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.075634 Printed all double excitations greater than 0.185147 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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 0.8829065497 24.0251093462 2 0.8848609270 24.0782906582 3 0.9954818054 27.0884378811 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.266864549984859 @@ 5 2 -198.264910172667527 @@ 5 3 -198.154289294300128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6969 % Double Excitation Contribution : 3.3031 % ||T1||/||T2|| : 5.4106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.495873 | | 3 7 | 1 1 | 90 | | 0.495873 | | 5 1 | 1 3 | 29 | | 0.646925 | | 5 1 | 2 3 | 30 | | -0.209885 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.036941 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.036941 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050410 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.040152 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.040152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196669 Printed all double excitations greater than 0.036349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8104 % Double Excitation Contribution : 3.1896 % ||T1||/||T2|| : 5.5093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.693244 | | 3 7 | 1 1 | 90 | | 0.693244 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.057899 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.037220 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.057899 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.037220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2249 % Double Excitation Contribution : 3.7751 % ||T1||/||T2|| : 5.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.468358 | | 3 7 | 1 1 | 90 | | -0.468358 | | 5 1 | 1 3 | 29 | | 0.697388 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.060708 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.040226 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.040226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196189 Printed all double excitations greater than 0.038859 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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 0.7903838165 21.5074377051 2 0.8286614614 22.5490254067 3 0.8631317216 23.4870088999 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.359387283179103 @@ 5 2 -198.321109638293109 @@ 5 3 -198.286639378127148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2641 % Double Excitation Contribution (+/-): 0.1658 % / 0.5700 % ||T1||/||T2|| : 11.6142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.898152 | | 5 1 | 2 3 | 30 | | -0.401458 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006058 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.007672 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006279 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003487 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.005943 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.005943 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004690 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004249 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003927 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008284 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005814 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005442 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005442 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013296 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.012706 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.005940 | | 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004410 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.006737 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005379 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004011 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.010542 | | 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.003846 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.010542 | | 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.003846 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.016500 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008925 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.004914 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.004914 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006393 | | 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004083 | | 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | 0.003585 | | 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | 0.003585 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006066 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004142 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008959 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007909 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.003926 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004398 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008076 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.010152 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004510 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004144 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.004905 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003535 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004511 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004511 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.003926 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004398 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004368 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008076 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.010152 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004510 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004144 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.004905 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003535 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003690 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003703 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.010171 | | 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004378 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005602 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003577 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005602 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003577 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010362 | | 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004600 | | 3 5 7 5 | 3 5 1 2 | 92 72 | (-) 6908 | -0.003507 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005009 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003721 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009911 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013925 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006353 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004098 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005009 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003721 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009911 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004098 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013925 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006353 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007054 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006230 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.004686 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.007057 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005241 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005050 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004229 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.003935 | | 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003447 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005506 | | 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003447 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005954 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008283 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005597 | | 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | -0.003477 | | 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.003969 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004844 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004614 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004614 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007054 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006230 | | 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003447 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.004686 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.007057 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005241 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005050 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004229 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.003935 | | 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003447 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005506 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005954 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008283 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005597 | | 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | -0.003477 | | 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.003969 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004614 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004844 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.003431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1781 % Double Excitation Contribution (+/-): 0.2910 % / 0.5309 % ||T1||/||T2|| : 10.9849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.686332 | | 3 7 | 1 1 | 90 | | 0.686332 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.008629 | | 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.008629 | | 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005409 | | 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005409 | | 5 1 1 1 | 10 4 2 2 | 24 17 | (-) 1560 | 0.003810 | | 5 1 1 1 | 3 4 3 2 | 31 17 | (-) 1567 | 0.003810 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.014297 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.014297 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.015523 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.015523 | | 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.003895 | | 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.003895 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.007027 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004855 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005839 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.007027 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004855 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005839 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003787 | | 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.003891 | | 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.005531 | | 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.006682 | | 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.003891 | | 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.005531 | | 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004522 | | 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004522 | | 1 5 5 5 | 7 6 1 2 | 63 73 | (-) 6975 | -0.003778 | | 1 5 5 5 | 1 6 2 2 | 70 73 | (-) 6982 | -0.003778 | | 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.003765 | | 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004379 | | 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.005394 | | 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.007524 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006417 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006781 | | 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005319 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.010396 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.013106 | | 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004278 | | 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.003939 | | 7 6 3 6 | 7 1 1 1 | 56 82 | (-) 7832 | 0.003672 | | 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.005741 | | 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008179 | | 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006879 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005259 | | 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.006750 | | 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005482 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004276 | | 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004412 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.017019 | | 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.003765 | | 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004379 | | 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.005394 | | 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.007524 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006417 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006781 | | 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005319 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.016379 | | 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.005889 | | 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.006750 | | 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005482 | | 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.003939 | | 7 7 3 7 | 7 1 1 1 | 56 89 | (-) 8504 | 0.003672 | | 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.005741 | | 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008179 | | 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006879 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005259 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004276 | | 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004412 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.013106 | | 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004278 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.017019 | | 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.004822 | | 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.003882 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.011307 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.016182 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.005304 | | 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.004259 | | 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005330 | | 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.006723 | | 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004629 | | 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004629 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006055 | | 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.004602 | | 1 6 6 5 | 2 2 1 2 | 54 46 | (+) 12234 | -0.003752 | | 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005250 | | 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005250 | | 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.005771 | | 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.003709 | | 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004270 | | 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004270 | | 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.004822 | | 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.003882 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.011307 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.016182 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.005304 | | 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.004259 | | 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005330 | | 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004629 | | 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.006723 | | 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004629 | | 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005250 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006055 | | 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.004602 | | 1 7 7 5 | 2 2 1 2 | 57 46 | (+) 16861 | -0.003752 | | 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005250 | | 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004270 | | 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.005771 | | 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.003709 | | 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004270 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.006682 | | 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.016379 | | 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.005889 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.010396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.003626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0390 % Double Excitation Contribution (+/-): 0.2535 % / 0.7074 % ||T1||/||T2|| : 10.1520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.698906 | | 3 7 | 1 1 | 90 | | 0.698906 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.021134 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.021134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019606 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.7647761289 20.8106170786 2 0.8485700429 23.0907654665 3 0.9566526252 26.0318421406 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.384994970794793 @@ 6 2 -198.301201056810186 @@ 6 3 -198.193118474484208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5106 % Double Excitation Contribution : 3.4894 % ||T1||/||T2|| : 5.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.970531 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.038421 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.049272 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.048740 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.045405 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037727 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.057841 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.041617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4902 % Double Excitation Contribution : 5.5098 % ||T1||/||T2|| : 4.1412 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 | 22 | | 0.906558 | | 5 2 | 2 1 | 23 | | -0.314263 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.082321 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.050382 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.057820 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.080977 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.048403 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194412 Printed all double excitations greater than 0.046946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4806 % Double Excitation Contribution : 3.5194 % ||T1||/||T2|| : 5.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.960792 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.044773 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046816 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.058292 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.043932 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037520 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.7451596637 20.2768259065 2 0.7992628221 21.7490477376 3 0.9463968933 25.7527694781 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.404611436022662 @@ 6 2 -198.350508277588574 @@ 6 3 -198.203374206437388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9522 % Double Excitation Contribution (+/-): 0.2920 % / 0.7558 % ||T1||/||T2|| : 9.7178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.978564 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024946 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.024277 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.024958 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.021447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.2350 % / 1.0616 % ||T1||/||T2|| : 8.7248 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 | 22 | | 0.903511 | | 5 2 | 2 1 | 23 | | -0.373866 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.033422 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.038182 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025018 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.031859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8833 % Double Excitation Contribution (+/-): 0.2844 % / 0.8323 % ||T1||/||T2|| : 9.4102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.977579 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.023024 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026859 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.022580 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021134 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.7647761289 20.8106170786 2 0.8485700429 23.0907654665 3 0.9566526252 26.0318421406 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.384994970794793 @@ 7 2 -198.301201056810186 @@ 7 3 -198.193118474484208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5106 % Double Excitation Contribution : 3.4894 % ||T1||/||T2|| : 5.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.970531 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.038421 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.049272 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.048740 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.041617 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.057841 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037727 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.045405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4902 % Double Excitation Contribution : 5.5098 % ||T1||/||T2|| : 4.1412 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 | 25 | | 0.906558 | | 5 3 | 2 1 | 26 | | -0.314263 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.082321 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.050382 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.057820 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.080977 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.048403 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194412 Printed all double excitations greater than 0.046946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4806 % Double Excitation Contribution : 3.5194 % ||T1||/||T2|| : 5.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.960792 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.044773 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046816 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.043932 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.058292 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037520 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.7451596637 20.2768259065 2 0.7992628221 21.7490477376 3 0.9463968933 25.7527694781 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.404611436022634 @@ 7 2 -198.350508277588546 @@ 7 3 -198.203374206437388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9522 % Double Excitation Contribution (+/-): 0.2920 % / 0.7558 % ||T1||/||T2|| : 9.7178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.978564 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024946 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.021447 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.024958 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.024277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.2350 % / 1.0616 % ||T1||/||T2|| : 8.7248 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 | 25 | | 0.903511 | | 5 3 | 2 1 | 26 | | -0.373866 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.033422 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.038182 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025018 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.031859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8833 % Double Excitation Contribution (+/-): 0.2844 % / 0.8323 % ||T1||/||T2|| : 9.4102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.977579 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.023024 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.022580 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026859 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021134 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.8848607465 24.0782857459 2 0.8856111654 24.0987056832 3 1.3909962011 37.8509320627 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.264910353191453 @@ 8 2 -198.264159934282588 @@ 8 3 -197.758774898615115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8103 % Double Excitation Contribution : 3.1897 % ||T1||/||T2|| : 5.5092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.693244 | | 3 6 | 1 1 | 30 | | 0.693245 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.035771 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.035770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9430 % Double Excitation Contribution : 3.0570 % ||T1||/||T2|| : 5.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.693409 | | 3 6 | 1 1 | 30 | | 0.693409 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.035181 | | 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | 0.035181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7530 % Double Excitation Contribution : 83.2470 % ||T1||/||T2|| : 0.4486 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 | 17 | | -0.288889 | | 7 2 | 1 1 | 10 | | 0.288889 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.549157 | | 1 4 6 2 | 4 1 1 1 | 56 22 | 5612 | -0.221673 | | 1 4 6 2 | 3 2 1 1 | 55 23 | 5679 | -0.224179 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.549157 | | 3 1 5 2 | 7 5 2 1 | 52 26 | 10504 | 0.224179 | | 4 1 6 2 | 1 4 1 1 | 53 25 | 10437 | 0.221674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.081861 Printed all double excitations greater than 0.182480 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.8631312048 23.4869948380 2 0.8864886422 24.1225830404 3 1.3902291574 37.8300597420 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.286639894892744 @@ 8 2 -198.263282457522195 @@ 8 3 -197.759541942310648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0390 % Double Excitation Contribution (+/-): 0.2535 % / 0.7074 % ||T1||/||T2|| : 10.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.698906 | | 3 6 | 1 1 | 30 | | 0.698906 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.008900 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004167 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.004167 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008900 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005303 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005303 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017776 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017776 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005258 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004835 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005258 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004835 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004193 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004193 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013548 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.013548 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.006240 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.007488 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.006240 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007488 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.005957 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008152 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008152 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.005957 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.006618 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.006618 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.011938 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004429 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008249 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006111 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006714 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010438 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006111 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006714 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006813 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008249 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004133 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010438 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005089 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.003965 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004133 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.006780 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.003965 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006780 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005089 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004839 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004064 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013021 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015036 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.006111 | | 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.004415 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005950 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005368 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.005790 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005156 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005951 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.006991 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005061 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004703 | | 6 8 1 6 | 2 2 3 1 | 16 53 | (-) 7680 | 0.003925 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005247 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.006265 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004132 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005390 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.003932 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004041 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007197 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005308 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004839 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004064 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.013021 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015036 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.006111 | | 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.004415 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005950 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.005790 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005156 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005368 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.006991 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005061 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004703 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005951 | | 7 5 1 6 | 2 5 3 1 | 16 56 | (-) 12508 | 0.003925 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006265 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004132 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005390 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005247 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.003931 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.004041 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005308 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006813 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011473 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.011938 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014078 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004429 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004421 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008778 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006180 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007105 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005576 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011473 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007188 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004297 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005094 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.013577 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004421 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008778 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006180 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007105 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005013 | | 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004001 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.013577 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017264 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005576 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007188 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004297 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005013 | | 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004001 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014078 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.017264 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.003921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9431 % Double Excitation Contribution (+/-): 0.2819 % / 0.7750 % ||T1||/||T2|| : 9.6754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.700461 | | 3 6 | 1 1 | 30 | | 0.700460 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.008902 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004220 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004220 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.008902 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005245 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005245 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017922 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.017922 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005813 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005498 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.005813 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.005498 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004203 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004203 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013680 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.013680 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.006639 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008170 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.006639 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.008170 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006125 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.008501 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008501 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006125 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007130 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007130 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.012758 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005143 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008379 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.006637 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.006662 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.013236 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006637 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006662 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.006944 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008379 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.004750 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.013236 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005222 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004750 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.008035 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008035 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005222 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004724 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013136 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015038 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006190 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005439 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.005879 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005439 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004940 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.007493 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.005350 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004940 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005427 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.005631 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005427 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.008795 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.005919 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.008524 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.007785 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.004668 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.004906 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.004724 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.013136 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.015038 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006190 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.005879 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005439 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005439 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007493 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005350 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004940 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004940 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.005631 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005427 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005427 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.005919 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.004906 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.007785 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006944 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011446 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.012758 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014323 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005143 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.004290 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.008978 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006086 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007024 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005639 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011446 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007207 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004391 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005159 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.016647 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004290 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008978 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006086 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007024 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005112 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.016647 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017718 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.005639 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007207 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.004391 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005112 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.014323 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.017718 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.004112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1302 % Double Excitation Contribution (+/-): 0.4672 % / 29.4026 % ||T1||/||T2|| : 1.5323 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 | 17 | | 0.590325 | | 7 2 | 1 1 | 10 | | 0.590403 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.319248 | | 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | 0.128321 | | 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | 0.134341 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.319240 | | 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | 0.134339 | | 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | 0.128317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.167488 Printed all double excitations greater than 0.109307 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.1497710997136039 Iter. 1: Coupled cluster CC3 energy : -199.1619549436339298 Iter. 2: Coupled cluster CC3 energy : -199.1616365296878257 Iter. 3: Coupled cluster CC3 energy : -199.1618567493578951 Iter. 4: Coupled cluster CC3 energy : -199.1618731821959614 Iter. 5: Coupled cluster CC3 energy : -199.1618659696356133 Iter. 6: Coupled cluster CC3 energy : -199.1618666051451498 Iter. 7: Coupled cluster CC3 energy : -199.1618664963203571 Iter. 8: Coupled cluster CC3 energy : -199.1618664455471048 Iter. 9: Coupled cluster CC3 energy : -199.1618664490201809 CC3 energy converged to within 0.10D-07 is -199.161866449020 Final 2-norm of the CC vector function: 2.45097567D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6219987271 Total RSTAR energy: -199.1497710997 Total CC3 energy: -199.1618664490 +--------------------------------------------+ ! 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: 20587 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= 1.171062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0092905773 27.4641936785 2 1.0307621322 28.0484644089 3 1.0657442446 29.0003761100 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.152575871717374 @@ 1 2 -198.131104316801157 @@ 1 3 -198.096122204396124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9652 % Double Excitation Contribution : 83.0348 % ||T1||/||T2|| : 0.4520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.289008 | | 7 7 | 1 1 | 89 | | -0.289008 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.483989 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.383906 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.483989 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.383906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.082378 Printed all double excitations greater than 0.182247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7021 % Double Excitation Contribution : 86.2979 % ||T1||/||T2|| : 0.3985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.256029 | | 5 5 | 2 2 | 69 | | -0.075300 | | 6 6 | 1 1 | 82 | | -0.170721 | | 7 7 | 1 1 | 89 | | -0.170721 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.490482 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.384537 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.490482 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.384537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.074033 Printed all double excitations greater than 0.185793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7120 % Double Excitation Contribution : 10.2880 % ||T1||/||T2|| : 2.9530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.655126 | | 7 7 | 1 1 | 89 | | 0.655126 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.154865 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.095005 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.154865 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.095005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.189433 Printed all double excitations greater than 0.064150 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= 1.065744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012278 27.545495 2 1.033621 28.126261 3 1.066116 29.010494 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= 1.066116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012269 27.545245 2 1.033613 28.126037 3 1.066115 29.010468 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.095751343761975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8946 % Double Excitation Contribution : 81.1054 % ||T1||/||T2|| : 0.4827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.304904 | | 7 7 | 1 1 | 89 | | -0.304904 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.476994 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.380275 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.476994 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.380275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.086936 Printed all double excitations greater than 0.180117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2702 % Double Excitation Contribution : 85.7298 % ||T1||/||T2|| : 0.4080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.258990 | | 5 5 | 2 2 | 69 | | -0.075937 | | 6 6 | 1 1 | 82 | | -0.175740 | | 7 7 | 1 1 | 89 | | -0.175740 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.488035 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.383865 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.488035 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.383865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.075552 Printed all double excitations greater than 0.185181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8422 % Double Excitation Contribution : 11.1578 % ||T1||/||T2|| : 2.8218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.651821 | | 7 7 | 1 1 | 89 | | 0.651821 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.163415 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.102412 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.163415 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.102412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.188512 Printed all double excitations greater than 0.066807 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= 1.033613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013153 27.569285 2 1.034469 28.149323 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= 1.034469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013134 27.568772 2 1.034450 28.148815 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.127416515053483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5229 % Double Excitation Contribution : 80.4771 % ||T1||/||T2|| : 0.4925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.309906 | | 7 7 | 1 1 | 89 | | -0.309906 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.474740 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.379045 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.474740 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.379045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.088369 Printed all double excitations greater than 0.179418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4458 % Double Excitation Contribution : 85.5542 % ||T1||/||T2|| : 0.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.259892 | | 5 5 | 2 2 | 69 | | -0.076138 | | 6 6 | 1 1 | 82 | | -0.177258 | | 7 7 | 1 1 | 89 | | -0.177258 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.487278 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.383662 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.487278 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.383662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.076015 Printed all double excitations greater than 0.184991 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013702 27.584223 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013689 27.583887 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.148177230175378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9261 % Double Excitation Contribution : 80.0739 % ||T1||/||T2|| : 0.4988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.313071 | | 7 7 | 1 1 | 89 | | -0.313071 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.473284 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.378260 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.473284 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.378260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.089277 Printed all double excitations greater than 0.178968 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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= 1.121301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9820808766 26.7237800596 2 1.0306224207 28.0446626655 3 1.1212570299 30.5109558378 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.179785572376630 @@ 1 2 -198.131244028305190 @@ 1 3 -198.040609419155743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2220 % Double Excitation Contribution (+/-): 0.3608 % / 0.4172 % ||T1||/||T2|| : 11.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.219316 | | 2 2 | 1 1 | 40 | | 0.241670 | | 3 3 | 1 1 | 47 | | 0.241670 | | 6 6 | 1 1 | 82 | | 0.626546 | | 7 7 | 1 1 | 89 | | 0.626546 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9710 % Double Excitation Contribution (+/-): 0.2585 % / 0.7705 % ||T1||/||T2|| : 9.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.675269 | | 7 7 | 1 1 | 89 | | -0.675269 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.034006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.3231 % / 0.9115 % ||T1||/||T2|| : 8.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.939478 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.024175 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.024124 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.024124 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.029231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 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= 1.121257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.982081 26.723778 2 1.030622 28.044660 3 1.121257 30.510953 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.040609506179550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2220 % Double Excitation Contribution (+/-): 0.3608 % / 0.4172 % ||T1||/||T2|| : 11.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.219316 | | 2 2 | 1 1 | 40 | | 0.241670 | | 3 3 | 1 1 | 47 | | 0.241670 | | 6 6 | 1 1 | 82 | | 0.626546 | | 7 7 | 1 1 | 89 | | 0.626546 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9710 % Double Excitation Contribution (+/-): 0.2585 % / 0.7705 % ||T1||/||T2|| : 9.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.675269 | | 7 7 | 1 1 | 89 | | -0.675269 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.034006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.3231 % / 0.9115 % ||T1||/||T2|| : 8.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.939478 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.024175 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.024124 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.024124 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.029231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 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= 1.030622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981987 26.721223 2 1.030538 28.042376 Converged root to diff. 0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.131328045370140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2246 % Double Excitation Contribution (+/-): 0.3593 % / 0.4161 % ||T1||/||T2|| : 11.3120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.219310 | | 2 2 | 1 1 | 40 | | 0.241611 | | 3 3 | 1 1 | 47 | | 0.241611 | | 6 6 | 1 1 | 82 | | 0.626580 | | 7 7 | 1 1 | 89 | | 0.626580 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9747 % Double Excitation Contribution (+/-): 0.2576 % / 0.7677 % ||T1||/||T2|| : 9.8252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.675304 | | 7 7 | 1 1 | 89 | | -0.675304 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020251 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.981987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981941 26.719963 Converged root to diff. 0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.179925830107209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2258 % Double Excitation Contribution (+/-): 0.3586 % / 0.4156 % ||T1||/||T2|| : 11.3210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.219307 | | 2 2 | 1 1 | 40 | | 0.241580 | | 3 3 | 1 1 | 47 | | 0.241580 | | 6 6 | 1 1 | 82 | | 0.626598 | | 7 7 | 1 1 | 89 | | 0.626598 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017598 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 1.135575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5026685896 13.6783081217 2 0.8880414180 24.1648362204 3 1.1344297343 30.8694033598 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.659197859426257 @@ 2 2 -198.273825030989627 @@ 2 3 -198.027436714699832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6522 % Double Excitation Contribution : 3.3478 % ||T1||/||T2|| : 5.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.922496 | | 5 6 | 2 1 | 53 | | -0.326259 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048741 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055822 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9085 % Double Excitation Contribution : 5.0915 % ||T1||/||T2|| : 4.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.314771 | | 5 6 | 2 1 | 53 | | 0.910364 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051685 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.078123 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.062522 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.046221 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.045903 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055428 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.045658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1112 % Double Excitation Contribution : 6.8888 % ||T1||/||T2|| : 3.6765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.955322 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.057797 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060339 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.068355 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.103037 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.099431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192988 Printed all double excitations greater than 0.052493 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= 1.134430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502668 13.678306 2 0.888040 24.164803 3 1.134428 30.869349 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.027438724494147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6522 % Double Excitation Contribution : 3.3478 % ||T1||/||T2|| : 5.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.922497 | | 5 6 | 2 1 | 53 | | -0.326256 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048741 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055822 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9085 % Double Excitation Contribution : 5.0915 % ||T1||/||T2|| : 4.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.314765 | | 5 6 | 2 1 | 53 | | 0.910367 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051685 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.078123 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.062522 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.046221 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.045903 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055428 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.045658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1112 % Double Excitation Contribution : 6.8888 % ||T1||/||T2|| : 3.6765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.955323 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.057797 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060339 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.068355 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.103037 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.099431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192988 Printed all double excitations greater than 0.052493 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= 0.888040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502727 13.679907 2 0.887974 24.163008 Converged root to diff. 0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.273892204414068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6747 % Double Excitation Contribution : 3.3253 % ||T1||/||T2|| : 5.3919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.922818 | | 5 6 | 2 1 | 53 | | -0.325713 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048515 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055623 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9856 % Double Excitation Contribution : 5.0144 % ||T1||/||T2|| : 4.3523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.313912 | | 5 6 | 2 1 | 53 | | 0.911106 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051196 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.077095 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061542 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.045668 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.045341 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055260 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.045247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194921 Printed all double excitations greater than 0.044786 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502833 13.682791 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502833 13.682791 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.659033120916462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7053 % Double Excitation Contribution : 3.2947 % ||T1||/||T2|| : 5.4177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.923239 | | 5 6 | 2 1 | 53 | | -0.325023 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048188 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055340 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196678 Printed all double excitations greater than 0.036303 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 1.101801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4406640257 11.9910781099 2 0.8632426660 23.4900278517 3 1.1010803582 29.9619206737 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.721202423354271 @@ 2 2 -198.298623782991967 @@ 2 3 -198.060786090795119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.2402 % / 0.7981 % ||T1||/||T2|| : 9.7628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.916166 | | 5 6 | 2 1 | 53 | | -0.372430 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022372 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027433 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4368 % Double Excitation Contribution (+/-): 0.3889 % / 1.1743 % ||T1||/||T2|| : 7.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.360211 | | 5 6 | 2 1 | 53 | | 0.902229 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027028 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025995 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032543 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026183 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7464 % Double Excitation Contribution (+/-): 0.6196 % / 1.6340 % ||T1||/||T2|| : 6.5858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.952006 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036599 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.037534 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.039687 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.051078 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.050132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030024 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= 1.101080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440664 11.991064 2 0.863241 23.489974 3 1.101078 29.961849 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 -198.060788717360623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.2402 % / 0.7981 % ||T1||/||T2|| : 9.7628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.916167 | | 5 6 | 2 1 | 53 | | -0.372427 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022372 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027433 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4368 % Double Excitation Contribution (+/-): 0.3889 % / 1.1743 % ||T1||/||T2|| : 7.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.360207 | | 5 6 | 2 1 | 53 | | 0.902231 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027028 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025995 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032543 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026183 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7464 % Double Excitation Contribution (+/-): 0.6196 % / 1.6340 % ||T1||/||T2|| : 6.5858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.952006 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036599 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.037534 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.039687 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.051078 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.050132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030024 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= 0.863241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440727 11.992799 2 0.863131 23.486994 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= 0.863131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440727 11.992798 2 0.863131 23.486987 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.298735523161810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9688 % Double Excitation Contribution (+/-): 0.2387 % / 0.7925 % ||T1||/||T2|| : 9.7968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.916426 | | 5 6 | 2 1 | 53 | | -0.371903 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022247 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027335 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4600 % Double Excitation Contribution (+/-): 0.3829 % / 1.1571 % ||T1||/||T2|| : 7.9959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.359358 | | 5 6 | 2 1 | 53 | | 0.902745 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.026623 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025558 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032065 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.025920 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440857 11.996333 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440857 11.996335 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.721009235206481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9800 % Double Excitation Contribution (+/-): 0.2365 % / 0.7836 % ||T1||/||T2|| : 9.8508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.916809 | | 5 6 | 2 1 | 53 | | -0.371140 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022047 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027181 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.025800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020199 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 1.135575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5026685896 13.6783081217 2 0.8880414180 24.1648362204 3 1.1344297343 30.8694033598 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.659197859426229 @@ 3 2 -198.273825030989599 @@ 3 3 -198.027436714699832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6522 % Double Excitation Contribution : 3.3478 % ||T1||/||T2|| : 5.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.922496 | | 5 7 | 2 1 | 56 | | -0.326259 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039489 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048741 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9085 % Double Excitation Contribution : 5.0915 % ||T1||/||T2|| : 4.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.314771 | | 5 7 | 2 1 | 56 | | 0.910364 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.045903 | | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.046221 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051685 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.062522 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.078123 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055428 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.045658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1112 % Double Excitation Contribution : 6.8888 % ||T1||/||T2|| : 3.6765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.955322 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060339 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.057797 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.103037 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.099431 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.068355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192988 Printed all double excitations greater than 0.052493 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= 1.134430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502668 13.678306 2 0.888040 24.164803 3 1.134428 30.869349 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.027438724494147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6522 % Double Excitation Contribution : 3.3478 % ||T1||/||T2|| : 5.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.922497 | | 5 7 | 2 1 | 56 | | -0.326256 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039489 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048741 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9085 % Double Excitation Contribution : 5.0915 % ||T1||/||T2|| : 4.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.314765 | | 5 7 | 2 1 | 56 | | 0.910367 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.045903 | | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.046221 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051685 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.062522 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.078123 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055428 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.045658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1112 % Double Excitation Contribution : 6.8888 % ||T1||/||T2|| : 3.6765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.955323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060339 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.057797 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.103037 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.099431 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.068355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192988 Printed all double excitations greater than 0.052493 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= 0.888040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502727 13.679907 2 0.887974 24.163008 Converged root to diff. 0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.273892204414068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6747 % Double Excitation Contribution : 3.3253 % ||T1||/||T2|| : 5.3919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.922818 | | 5 7 | 2 1 | 56 | | -0.325713 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039412 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048515 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9856 % Double Excitation Contribution : 5.0144 % ||T1||/||T2|| : 4.3523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.313912 | | 5 7 | 2 1 | 56 | | 0.911106 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.045341 | | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.045668 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051196 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061542 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.077095 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055260 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.045247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194921 Printed all double excitations greater than 0.044786 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502833 13.682791 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502833 13.682791 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.659033120916433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7053 % Double Excitation Contribution : 3.2947 % ||T1||/||T2|| : 5.4177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.923239 | | 5 7 | 2 1 | 56 | | -0.325023 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039305 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048188 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196678 Printed all double excitations greater than 0.036303 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 1.101801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4406640257 11.9910781099 2 0.8632426660 23.4900278517 3 1.1010803582 29.9619206737 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.721202423354242 @@ 3 2 -198.298623782991967 @@ 3 3 -198.060786090795119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.2402 % / 0.7981 % ||T1||/||T2|| : 9.7628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.916166 | | 5 7 | 2 1 | 56 | | -0.372430 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022372 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026184 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4368 % Double Excitation Contribution (+/-): 0.3889 % / 1.1743 % ||T1||/||T2|| : 7.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.360211 | | 5 7 | 2 1 | 56 | | 0.902229 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026183 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032543 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027028 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025995 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7464 % Double Excitation Contribution (+/-): 0.6196 % / 1.6340 % ||T1||/||T2|| : 6.5858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.952006 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036599 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.037534 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.051078 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.050132 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.039687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030024 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= 1.101080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440664 11.991064 2 0.863241 23.489974 3 1.101078 29.961849 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 -198.060788717360595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.2402 % / 0.7981 % ||T1||/||T2|| : 9.7628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.916167 | | 5 7 | 2 1 | 56 | | -0.372427 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022372 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026184 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4368 % Double Excitation Contribution (+/-): 0.3889 % / 1.1743 % ||T1||/||T2|| : 7.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.360207 | | 5 7 | 2 1 | 56 | | 0.902231 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026183 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032543 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027028 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025995 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7464 % Double Excitation Contribution (+/-): 0.6196 % / 1.6340 % ||T1||/||T2|| : 6.5858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.952006 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036599 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.037534 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.051078 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.050132 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.039687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030024 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= 0.863241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440727 11.992799 2 0.863131 23.486994 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= 0.863131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440727 11.992798 2 0.863131 23.486987 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.298735523161810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9688 % Double Excitation Contribution (+/-): 0.2387 % / 0.7925 % ||T1||/||T2|| : 9.7968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.916426 | | 5 7 | 2 1 | 56 | | -0.371903 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022247 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026038 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4600 % Double Excitation Contribution (+/-): 0.3829 % / 1.1571 % ||T1||/||T2|| : 7.9959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.359358 | | 5 7 | 2 1 | 56 | | 0.902745 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.025920 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032065 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.026623 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025558 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440857 11.996333 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440857 11.996335 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.721009235206481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9800 % Double Excitation Contribution (+/-): 0.2365 % / 0.7836 % ||T1||/||T2|| : 9.8508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.916809 | | 5 7 | 2 1 | 56 | | -0.371140 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022047 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.025800 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020199 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 1.194241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0086055074 27.4455519771 2 1.0561628787 28.7396538807 3 1.0656664541 28.9982593210 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.153260941659966 @@ 4 2 -198.105703570317161 @@ 4 3 -198.096199994962518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0847 % Double Excitation Contribution : 88.9153 % ||T1||/||T2|| : 0.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.233626 | | 7 6 | 1 1 | 30 | | -0.233626 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.794435 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.314717 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.314717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.066588 Printed all double excitations greater than 0.188590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4618 % Double Excitation Contribution : 3.5382 % ||T1||/||T2|| : 5.2214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.678431 | | 7 6 | 1 1 | 30 | | -0.678431 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040508 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.040508 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040508 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.037620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3286 % Double Excitation Contribution : 14.6714 % ||T1||/||T2|| : 2.4116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.638947 | | 7 6 | 1 1 | 30 | | 0.638947 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.298188 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.091007 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.091007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.184747 Printed all double excitations greater than 0.076607 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= 1.065666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012281 27.545578 2 1.056042 28.736373 3 1.066117 29.010506 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= 1.066117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012269 27.545243 2 1.056043 28.736389 3 1.066115 29.010466 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.095751421468321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7899 % Double Excitation Contribution : 87.2101 % ||T1||/||T2|| : 0.3830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.250857 | | 7 6 | 1 1 | 30 | | -0.250857 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.784898 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.312872 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.312872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.071526 Printed all double excitations greater than 0.186773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4807 % Double Excitation Contribution : 3.5193 % ||T1||/||T2|| : 5.2359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.678524 | | 7 6 | 1 1 | 30 | | -0.678524 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040323 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.040323 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040323 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7897 % Double Excitation Contribution : 16.2103 % ||T1||/||T2|| : 2.2735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.633017 | | 7 6 | 1 1 | 30 | | 0.633017 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.317405 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.099459 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.099459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.183073 Printed all double excitations greater than 0.080524 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= 1.056043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012545 27.552739 2 1.056035 28.736177 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.105831351629234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9313 % Double Excitation Contribution : 87.0687 % ||T1||/||T2|| : 0.3854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.252239 | | 7 6 | 1 1 | 30 | | -0.252239 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.784112 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.312714 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.312714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.071920 Printed all double excitations greater than 0.186621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4820 % Double Excitation Contribution : 3.5180 % ||T1||/||T2|| : 5.2369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.678530 | | 7 6 | 1 1 | 30 | | -0.678530 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040313 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.040313 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040313 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037513 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013714 27.584566 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.013683 27.583727 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.148183120461425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5615 % Double Excitation Contribution : 86.4385 % ||T1||/||T2|| : 0.3961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.258277 | | 7 6 | 1 1 | 30 | | -0.258277 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.780648 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.311954 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.311954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.073652 Printed all double excitations greater than 0.185945 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 1.162699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9722573985 26.4564696215 2 1.0306625773 28.0457553810 3 1.0604582421 28.8565366640 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.189609050522506 @@ 4 2 -198.131203871748710 @@ 4 3 -198.101408206935190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2801 % Double Excitation Contribution (+/-): 0.4404 % / 84.2795 % ||T1||/||T2|| : 0.4247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.274095 | | 7 6 | 1 1 | 30 | | 0.274095 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.786152 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.303961 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.303961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.078180 Printed all double excitations greater than 0.184087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9692 % Double Excitation Contribution (+/-): 0.2590 % / 0.7718 % ||T1||/||T2|| : 9.7985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.675254 | | 7 6 | 1 1 | 30 | | 0.675254 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006117 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005719 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005711 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005526 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005206 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006117 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005526 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005206 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005711 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006583 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004694 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006255 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005719 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006255 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006583 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004694 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004131 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004425 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.004097 | | 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.004097 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005900 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005900 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007499 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011433 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013848 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004204 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015359 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004139 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005958 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010251 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007365 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010112 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005477 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011433 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013848 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004204 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010767 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004088 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016198 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007499 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005958 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010251 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007365 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010112 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005421 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016198 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018701 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005477 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010767 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004088 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005421 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015359 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018701 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004139 | | 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004404 | | 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004404 | | 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004197 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004159 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004197 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007386 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012703 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007910 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004717 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009111 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006151 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004324 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008195 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004747 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004801 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006845 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004324 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008195 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004747 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012718 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.013060 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014603 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017448 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009111 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006151 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012718 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.013060 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014603 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.017448 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006845 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004801 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012703 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007910 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007386 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004717 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007628 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.004061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6627 % Double Excitation Contribution (+/-): 0.3096 % / 2.0277 % ||T1||/||T2|| : 6.4641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.681434 | | 7 6 | 1 1 | 30 | | -0.681434 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.098331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197649 Printed all double excitations greater than 0.030576 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= 1.060458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975698 26.550087 2 1.030565 28.043103 3 1.060560 28.859318 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= 1.060560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975694 26.549996 2 1.030565 28.043108 3 1.060560 28.859319 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.101305963366855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5403 % Double Excitation Contribution (+/-): 0.4361 % / 83.0236 % ||T1||/||T2|| : 0.4452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.285146 | | 7 6 | 1 1 | 30 | | 0.285146 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.779143 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.302602 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.302602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.081339 Printed all double excitations greater than 0.182713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9735 % Double Excitation Contribution (+/-): 0.2579 % / 0.7686 % ||T1||/||T2|| : 9.8192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.675294 | | 7 6 | 1 1 | 30 | | 0.675294 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006112 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005688 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005706 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005511 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005200 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006112 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005511 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005200 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005706 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006569 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004690 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006251 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005688 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006251 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006569 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004690 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004125 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004420 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.004093 | | 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.004093 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005892 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005892 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007494 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011377 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013798 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004204 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015298 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004141 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005931 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010216 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007343 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010084 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005468 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011377 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013798 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004204 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010749 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004070 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016146 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007494 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005931 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010216 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007343 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010084 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005417 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016146 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018636 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005468 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010749 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004070 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005417 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015298 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018636 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004141 | | 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004399 | | 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004399 | | 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004188 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004150 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004188 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007371 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012664 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007902 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004718 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009078 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006144 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004319 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008185 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004744 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004788 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006831 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004319 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008185 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004744 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012686 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.013032 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014579 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017423 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009078 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006144 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012686 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.013032 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014579 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.017423 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006831 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004788 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012664 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007902 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007371 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004718 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007592 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.004053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5731 % Double Excitation Contribution (+/-): 0.3084 % / 2.1186 % ||T1||/||T2|| : 6.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.681082 | | 7 6 | 1 1 | 30 | | -0.681082 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.102021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031157 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= 1.030565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976669 26.576502 2 1.030539 28.042403 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.131327066009646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9233 % Double Excitation Contribution (+/-): 0.4348 % / 82.6418 % ||T1||/||T2|| : 0.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.288423 | | 7 6 | 1 1 | 30 | | 0.288423 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.777027 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.302168 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.302168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.082276 Printed all double excitations greater than 0.182293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9746 % Double Excitation Contribution (+/-): 0.2576 % / 0.7678 % ||T1||/||T2|| : 9.8247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.675306 | | 7 6 | 1 1 | 30 | | 0.675306 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006111 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005679 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005704 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005507 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005199 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006111 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005507 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005199 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005704 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006565 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004689 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006249 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005679 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006249 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006565 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004689 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004123 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004419 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.004092 | | 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.004092 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005889 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005889 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007492 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011365 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013787 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004204 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015283 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004141 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005924 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010208 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007338 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010078 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005466 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011365 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013787 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004204 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010744 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004067 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016134 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007492 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005924 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010208 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007338 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010078 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005415 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016134 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018620 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005466 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010744 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004067 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005415 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015283 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018620 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004141 | | 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004398 | | 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004398 | | 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004187 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004148 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004187 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007367 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012655 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007899 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004718 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009069 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006141 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004317 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008182 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004743 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004785 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006827 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004317 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008182 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004743 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012678 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.013025 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014572 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017416 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009069 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006141 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012678 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.013025 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014572 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.017416 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006827 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004785 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012655 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007899 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007367 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004718 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007581 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.004050 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.976669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.978380 26.623085 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.978380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.978335 26.621861 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.183531019607926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6198 % Double Excitation Contribution (+/-): 0.4326 % / 81.9476 % ||T1||/||T2|| : 0.4625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.294279 | | 7 6 | 1 1 | 30 | | 0.294279 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.773204 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.301330 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.301330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.083952 Printed all double excitations greater than 0.181527 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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= 0.995482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8840521449 24.0562825766 2 0.8861449888 24.1132317558 3 0.9935253584 27.0352002493 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.277814304117896 @@ 5 2 -198.275721460226663 @@ 5 3 -198.168341090636460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0662 % Double Excitation Contribution : 3.9338 % ||T1||/||T2|| : 4.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.480528 | | 3 7 | 1 1 | 90 | | 0.480528 | | 5 1 | 1 3 | 29 | | 0.664236 | | 5 1 | 2 3 | 30 | | -0.211833 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040522 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040522 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057218 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044190 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1188 % Double Excitation Contribution : 3.8812 % ||T1||/||T2|| : 4.9765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.690658 | | 3 7 | 1 1 | 90 | | 0.690658 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.064734 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.040668 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.064734 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.040668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2241 % Double Excitation Contribution : 4.7759 % ||T1||/||T2|| : 4.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.469425 | | 3 7 | 1 1 | 90 | | -0.469425 | | 5 1 | 1 3 | 29 | | 0.690138 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.066881 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046232 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.046232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195166 Printed all double excitations greater than 0.043708 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= 0.993525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884050 24.056238 2 0.886142 24.113159 3 0.993523 27.035145 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.168343129171404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0662 % Double Excitation Contribution : 3.9338 % ||T1||/||T2|| : 4.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.480540 | | 3 7 | 1 1 | 90 | | 0.480540 | | 5 1 | 1 3 | 29 | | 0.664218 | | 5 1 | 2 3 | 30 | | -0.211834 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040522 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040522 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057216 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044191 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1188 % Double Excitation Contribution : 3.8812 % ||T1||/||T2|| : 4.9765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.690658 | | 3 7 | 1 1 | 90 | | 0.690658 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.064734 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.040668 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.064734 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.040668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2241 % Double Excitation Contribution : 4.7759 % ||T1||/||T2|| : 4.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.469420 | | 3 7 | 1 1 | 90 | | -0.469420 | | 5 1 | 1 3 | 29 | | 0.690145 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.066882 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046232 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.046232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195166 Printed all double excitations greater than 0.043708 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= 0.886142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884009 24.055113 2 0.886056 24.110801 Converged root to diff. 0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.275810806467263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0819 % Double Excitation Contribution : 3.9181 % ||T1||/||T2|| : 4.9520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.481224 | | 3 7 | 1 1 | 90 | | 0.481224 | | 5 1 | 1 3 | 29 | | 0.663426 | | 5 1 | 2 3 | 30 | | -0.211629 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040451 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040451 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057040 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044094 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1383 % Double Excitation Contribution : 3.8617 % ||T1||/||T2|| : 4.9896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.690731 | | 3 7 | 1 1 | 90 | | 0.690731 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.064530 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.040564 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.064530 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.040564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039302 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.884009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884009 24.055100 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.277857768788579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0822 % Double Excitation Contribution : 3.9178 % ||T1||/||T2|| : 4.9522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.481229 | | 3 7 | 1 1 | 90 | | 0.481229 | | 5 1 | 1 3 | 29 | | 0.663420 | | 5 1 | 2 3 | 30 | | -0.211634 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040451 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040451 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057038 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044089 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039587 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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= 0.863132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7904634114 21.5096035917 2 0.8307386710 22.6055491534 3 0.8646129137 23.5273141887 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.371403037612851 @@ 5 2 -198.331127778064570 @@ 5 3 -198.297253535279907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1584 % Double Excitation Contribution (+/-): 0.1878 % / 0.6538 % ||T1||/||T2|| : 10.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.899651 | | 5 1 | 2 3 | 30 | | -0.401926 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006554 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008337 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006489 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003700 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006315 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006315 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005038 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004484 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004092 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008653 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006044 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005780 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005780 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015156 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013686 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006244 | | 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004729 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007055 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004180 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011328 | | 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004099 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011328 | | 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004099 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017974 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009770 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005249 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005249 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006741 | | 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006227 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004280 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008326 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004797 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004637 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008990 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011435 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004749 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004551 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005358 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003675 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004797 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004637 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004564 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008990 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011435 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004749 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004551 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005358 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003675 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003790 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011173 | | 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004940 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005897 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003737 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005897 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003737 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010940 | | 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004810 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005265 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010835 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014947 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006792 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004498 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005265 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010835 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004498 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014947 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006792 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008148 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006991 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005078 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008050 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006179 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005635 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004473 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005056 | | 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003740 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006450 | | 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003740 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006723 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008874 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005951 | | 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004249 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005874 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005270 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005270 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008148 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006991 | | 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003740 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005078 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008050 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006179 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005635 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004473 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005056 | | 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003740 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006450 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006723 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008874 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005951 | | 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004249 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005270 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005874 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.003670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0035 % Double Excitation Contribution (+/-): 0.3516 % / 0.6449 % ||T1||/||T2|| : 9.9676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.686317 | | 3 7 | 1 1 | 90 | | 0.686317 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.009129 | | 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.009129 | | 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005668 | | 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005668 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.016125 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.016125 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.017036 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.017036 | | 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.004026 | | 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.004026 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.008339 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.005839 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006596 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.008339 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.005839 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006596 | | 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.004480 | | 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.006150 | | 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.007029 | | 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.004480 | | 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.006150 | | 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004973 | | 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004973 | | 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.004086 | | 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004747 | | 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.006169 | | 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.008622 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006961 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007473 | | 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005390 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.011621 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.015468 | | 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004343 | | 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.004472 | | 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.006013 | | 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008656 | | 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006934 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005657 | | 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.007202 | | 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005550 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004760 | | 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004641 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019669 | | 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.004086 | | 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004747 | | 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.006169 | | 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.008622 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006961 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007473 | | 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005390 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018805 | | 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.006303 | | 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.007202 | | 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005550 | | 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.004472 | | 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.006013 | | 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008656 | | 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006934 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005657 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004760 | | 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004641 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.015468 | | 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004343 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019669 | | 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.005113 | | 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.004142 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.012936 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.017718 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.007349 | | 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.005427 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | -0.004192 | | 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005628 | | 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.007316 | | 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004933 | | 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004933 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006898 | | 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.005277 | | 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005558 | | 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005558 | | 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.006892 | | 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.004284 | | 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004654 | | 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004654 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004414 | | 1 5 6 6 | 1 2 1 1 | 53 53 | (-) 12709 | 0.004301 | | 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.005113 | | 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.004142 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.012936 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.017718 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.007349 | | 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.005427 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | -0.004192 | | 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005628 | | 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004933 | | 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.007316 | | 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004933 | | 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005558 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006898 | | 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.005277 | | 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005558 | | 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004654 | | 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.006892 | | 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.004284 | | 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004654 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004414 | | 1 5 7 7 | 1 2 1 1 | 56 56 | (-) 17540 | 0.004301 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.007029 | | 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018805 | | 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.006303 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.011621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.003993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8255 % Double Excitation Contribution (+/-): 0.3094 % / 0.8651 % ||T1||/||T2|| : 9.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.698043 | | 3 7 | 1 1 | 90 | | 0.698043 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.024052 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.024052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021675 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= 0.864613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790463 21.509605 2 0.830742 22.605632 3 0.864616 23.527402 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.297250325531763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1584 % Double Excitation Contribution (+/-): 0.1878 % / 0.6538 % ||T1||/||T2|| : 10.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.899652 | | 5 1 | 2 3 | 30 | | -0.401926 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006554 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008337 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006490 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003700 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006315 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006315 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005038 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004484 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004092 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008653 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006044 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005780 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005780 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015156 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013686 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006244 | | 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004729 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007055 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004180 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011328 | | 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004099 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011328 | | 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004099 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017974 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009770 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005249 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005249 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006741 | | 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006227 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004280 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008326 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004797 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004637 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008990 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011435 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004749 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004551 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005358 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003675 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004797 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004637 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004564 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008990 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011435 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004749 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004551 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005358 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003675 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003790 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011173 | | 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004940 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005897 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003737 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005897 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003737 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010940 | | 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004810 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005265 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010834 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014947 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006791 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004498 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005265 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010834 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004498 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014947 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006791 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008148 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006991 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005078 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008050 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006179 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005635 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004473 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005056 | | 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003740 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006450 | | 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003740 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006723 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008874 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005951 | | 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004249 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005874 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005270 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005270 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008148 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006991 | | 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003740 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005078 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008050 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006179 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005635 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004473 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005056 | | 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003740 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006450 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006723 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008874 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005951 | | 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004249 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005270 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005874 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.003670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0035 % Double Excitation Contribution (+/-): 0.3516 % / 0.6449 % ||T1||/||T2|| : 9.9676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.686317 | | 3 7 | 1 1 | 90 | | 0.686317 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.009128 | | 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.009128 | | 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005668 | | 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005668 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.016125 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.016125 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.017036 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.017036 | | 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.004026 | | 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.004026 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.008339 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.005839 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006596 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.008339 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.005839 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006596 | | 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.004480 | | 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.006150 | | 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.007029 | | 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.004480 | | 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.006150 | | 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004973 | | 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004973 | | 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.004086 | | 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004747 | | 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.006169 | | 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.008622 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006961 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007473 | | 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005390 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.011621 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.015468 | | 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004343 | | 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.004472 | | 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.006013 | | 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008656 | | 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006934 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005657 | | 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.007202 | | 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005550 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004760 | | 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004641 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019669 | | 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.004086 | | 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004747 | | 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.006169 | | 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.008622 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006961 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007473 | | 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005390 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018805 | | 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.006303 | | 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.007202 | | 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005550 | | 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.004472 | | 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.006013 | | 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008656 | | 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006934 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005657 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004760 | | 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004641 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.015468 | | 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004343 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019669 | | 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.005113 | | 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.004142 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.012936 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.017718 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.007349 | | 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.005427 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | -0.004192 | | 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005628 | | 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.007316 | | 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004933 | | 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004933 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006898 | | 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.005277 | | 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005558 | | 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005558 | | 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.006892 | | 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.004284 | | 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004654 | | 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004654 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004413 | | 1 5 6 6 | 1 2 1 1 | 53 53 | (-) 12709 | 0.004301 | | 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.005113 | | 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.004142 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.012936 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.017718 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.007349 | | 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.005427 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | -0.004192 | | 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005628 | | 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004933 | | 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.007316 | | 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004933 | | 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005558 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006898 | | 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.005277 | | 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005558 | | 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004654 | | 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.006892 | | 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.004284 | | 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004654 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004413 | | 1 5 7 7 | 1 2 1 1 | 56 56 | (-) 17540 | 0.004301 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.007029 | | 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018805 | | 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.006303 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.011621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.003993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8255 % Double Excitation Contribution (+/-): 0.3094 % / 0.8651 % ||T1||/||T2|| : 9.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.698043 | | 3 7 | 1 1 | 90 | | 0.698043 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.024052 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.024052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021675 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= 0.830742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790482 21.510113 2 0.830707 22.604699 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.331159003673605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1589 % Double Excitation Contribution (+/-): 0.1876 % / 0.6534 % ||T1||/||T2|| : 10.8580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.899645 | | 5 1 | 2 3 | 30 | | -0.401906 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006552 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008333 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006489 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003699 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006313 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006313 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005037 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004483 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004091 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008651 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006044 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005777 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005777 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015148 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013681 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006238 | | 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004727 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007054 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004179 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011325 | | 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004097 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011325 | | 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004097 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017970 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009767 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005247 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005247 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006739 | | 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006226 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004279 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009578 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008323 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004789 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004635 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008985 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011427 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004748 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004547 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005355 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003674 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004789 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004635 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004564 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008985 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011427 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004748 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004547 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005355 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003674 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003790 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011166 | | 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004935 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005894 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003735 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005894 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003735 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010936 | | 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004810 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005264 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010831 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014940 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006789 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004499 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005264 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010831 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004499 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014940 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006789 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008143 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006988 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005073 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008046 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006172 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005632 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004470 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005057 | | 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003738 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006449 | | 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003738 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006719 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008870 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005949 | | 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004248 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005871 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005269 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005269 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008143 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006988 | | 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003738 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005073 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008046 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006172 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005632 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004470 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005057 | | 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003738 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006449 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006719 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008870 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005949 | | 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004248 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005269 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005871 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.003668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0047 % Double Excitation Contribution (+/-): 0.3511 % / 0.6442 % ||T1||/||T2|| : 9.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.686317 | | 3 7 | 1 1 | 90 | | 0.686317 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.009125 | | 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.009125 | | 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005667 | | 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005667 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.016116 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.016116 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.017028 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.017028 | | 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.004026 | | 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.004026 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.008330 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.005831 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006592 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.008330 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.005831 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006592 | | 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.004473 | | 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.006142 | | 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.007026 | | 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.004473 | | 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.006142 | | 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004968 | | 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004968 | | 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.004083 | | 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004745 | | 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.006163 | | 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.008614 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006955 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007465 | | 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005390 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.011615 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.015451 | | 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004343 | | 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.004467 | | 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.006011 | | 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008652 | | 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006934 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005654 | | 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.007199 | | 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005549 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004755 | | 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004639 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019650 | | 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.004083 | | 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004745 | | 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.006163 | | 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.008614 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006955 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007465 | | 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005390 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018783 | | 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.006300 | | 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.007199 | | 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005549 | | 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.004467 | | 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.006011 | | 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008652 | | 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006934 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005654 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004755 | | 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004639 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.015451 | | 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004343 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019650 | | 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.005111 | | 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.004140 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.012928 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.017710 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.007347 | | 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.005426 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | -0.004190 | | 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005626 | | 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.007311 | | 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004931 | | 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004931 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006895 | | 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.005270 | | 1 6 6 5 | 2 2 1 2 | 54 46 | (+) 12234 | -0.003991 | | 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005557 | | 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005557 | | 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.006888 | | 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.004281 | | 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004652 | | 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004652 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004411 | | 1 5 6 6 | 1 2 1 1 | 53 53 | (-) 12709 | 0.004299 | | 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.005111 | | 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.004140 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.012928 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.017710 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.007347 | | 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.005426 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | -0.004190 | | 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005626 | | 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004931 | | 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.007311 | | 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004931 | | 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005557 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006895 | | 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.005270 | | 1 7 7 5 | 2 2 1 2 | 57 46 | (+) 16861 | -0.003991 | | 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005557 | | 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004652 | | 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.006888 | | 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.004281 | | 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004652 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004411 | | 1 5 7 7 | 1 2 1 1 | 56 56 | (-) 17540 | 0.004299 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.007026 | | 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018783 | | 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.006300 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.011615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.003991 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.790482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.790507 21.510783 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.371359682192463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1597 % Double Excitation Contribution (+/-): 0.1874 % / 0.6528 % ||T1||/||T2|| : 10.8631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.899667 | | 5 1 | 2 3 | 30 | | -0.401866 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006549 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008328 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006488 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003698 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006310 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006310 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005035 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004482 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004091 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008650 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006043 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005774 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005774 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015136 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013675 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006233 | | 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004725 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007052 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004178 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011317 | | 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004096 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011317 | | 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004096 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017962 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009762 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005244 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005244 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006736 | | 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006226 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004279 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009573 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008321 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004779 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004634 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008976 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011417 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004747 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004543 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005351 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003673 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004779 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004634 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004563 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008976 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011417 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004747 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004543 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005351 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003673 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003789 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011157 | | 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004931 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005891 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003733 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005891 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003733 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010930 | | 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004809 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005259 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010823 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014934 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006787 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004499 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005259 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010823 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004499 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014934 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006787 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008136 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006984 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005065 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008039 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006166 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005630 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004468 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005053 | | 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003736 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006445 | | 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003736 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006712 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008866 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005946 | | 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004246 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005866 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005265 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005265 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008136 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006984 | | 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003736 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005065 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008039 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006166 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005630 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004468 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005053 | | 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003736 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006445 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006712 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008866 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005946 | | 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004246 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005265 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005866 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.003667 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.956653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7658599375 20.8401090107 2 0.8457708026 23.0145942642 3 0.9575351085 26.0558557317 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.396006511507210 @@ 6 2 -198.316095646379438 @@ 6 3 -198.204331340529222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7133 % Double Excitation Contribution : 4.2867 % ||T1||/||T2|| : 4.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.966570 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043941 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054120 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.055251 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051559 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043842 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.066272 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.049105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6521 % Double Excitation Contribution : 7.3479 % ||T1||/||T2|| : 3.5510 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 | 22 | | 0.896340 | | 5 2 | 2 1 | 23 | | -0.314764 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.105388 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063381 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.062726 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095680 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060556 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.091461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5358 % Double Excitation Contribution : 4.4642 % ||T1||/||T2|| : 4.6261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.956210 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.060225 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.051099 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.042435 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066213 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051309 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.048730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042257 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= 0.957535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765861 20.840149 2 0.845771 23.014587 3 0.957536 26.055890 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.204330085803804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7133 % Double Excitation Contribution : 4.2867 % ||T1||/||T2|| : 4.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.966570 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043941 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054120 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.055251 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051559 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043842 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.066272 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.049105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6521 % Double Excitation Contribution : 7.3479 % ||T1||/||T2|| : 3.5510 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 | 22 | | 0.896340 | | 5 2 | 2 1 | 23 | | -0.314764 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.105388 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063381 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.062726 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095680 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060556 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.091461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5358 % Double Excitation Contribution : 4.4642 % ||T1||/||T2|| : 4.6261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.956210 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.060225 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.051099 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.042435 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066213 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051309 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.048730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042257 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= 0.845771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765747 20.837029 2 0.845843 23.016560 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.316023417613309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7359 % Double Excitation Contribution : 4.2641 % ||T1||/||T2|| : 4.7383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.966705 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043812 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054021 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.055055 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051370 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043650 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.066009 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.048864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6939 % Double Excitation Contribution : 7.3061 % ||T1||/||T2|| : 3.5619 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 | 22 | | 0.896611 | | 5 2 | 2 1 | 23 | | -0.314679 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.104920 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063147 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.062646 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095428 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060184 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.090979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192555 Printed all double excitations greater than 0.054059 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765672 20.834986 Converged root to diff. 0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.396194764196878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7511 % Double Excitation Contribution : 4.2489 % ||T1||/||T2|| : 4.7471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.966782 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043726 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.053952 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.054920 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051234 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043515 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.065836 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.048702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195705 Printed all double excitations greater than 0.041226 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.946397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7468872323 20.3238354406 2 0.7976335924 21.7047141416 3 0.9478823386 25.7931905020 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.414979216685083 @@ 6 2 -198.364232856618941 @@ 6 3 -198.213984110402265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7024 % Double Excitation Contribution (+/-): 0.3640 % / 0.9336 % ||T1||/||T2|| : 8.7216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.976290 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027440 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027716 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028822 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3073 % Double Excitation Contribution (+/-): 0.2818 % / 1.4109 % ||T1||/||T2|| : 7.6209 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 | 22 | | 0.900391 | | 5 2 | 2 1 | 23 | | -0.377644 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.043680 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045373 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031526 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5916 % Double Excitation Contribution (+/-): 0.3540 % / 1.0544 % ||T1||/||T2|| : 8.3668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.976452 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.025812 | | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.025198 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.030826 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026275 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.026319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023735 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= 0.947882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746891 20.323951 2 0.797635 21.704756 3 0.947886 25.793297 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.213980205463201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7024 % Double Excitation Contribution (+/-): 0.3640 % / 0.9336 % ||T1||/||T2|| : 8.7216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.976289 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027440 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027716 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028822 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3073 % Double Excitation Contribution (+/-): 0.2818 % / 1.4109 % ||T1||/||T2|| : 7.6209 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 | 22 | | 0.900391 | | 5 2 | 2 1 | 23 | | -0.377644 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.043681 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045373 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031526 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5916 % Double Excitation Contribution (+/-): 0.3540 % / 1.0544 % ||T1||/||T2|| : 8.3668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.976453 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.025812 | | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.025198 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.030826 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026275 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.026319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023735 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= 0.797635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746714 20.319119 2 0.797716 21.706966 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.364150116367568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7116 % Double Excitation Contribution (+/-): 0.3614 % / 0.9270 % ||T1||/||T2|| : 8.7531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.976388 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027371 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027577 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028658 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3206 % Double Excitation Contribution (+/-): 0.2801 % / 1.3993 % ||T1||/||T2|| : 7.6516 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 | 22 | | 0.900548 | | 5 2 | 2 1 | 23 | | -0.377410 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.043362 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045197 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031262 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025918 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.746714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746661 20.317671 Converged root to diff. 0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.415205747375921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7143 % Double Excitation Contribution (+/-): 0.3606 % / 0.9251 % ||T1||/||T2|| : 8.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.976407 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027350 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027539 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028618 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022678 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.956653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7658599375 20.8401090107 2 0.8457708026 23.0145942642 3 0.9575351085 26.0558557317 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.396006511507181 @@ 7 2 -198.316095646379438 @@ 7 3 -198.204331340529194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7133 % Double Excitation Contribution : 4.2867 % ||T1||/||T2|| : 4.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.966570 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043941 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054120 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.055251 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.049105 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.066272 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043842 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6521 % Double Excitation Contribution : 7.3479 % ||T1||/||T2|| : 3.5510 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 | 25 | | 0.896340 | | 5 3 | 2 1 | 26 | | -0.314764 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.105388 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063381 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.062726 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095680 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060556 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.091461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5358 % Double Excitation Contribution : 4.4642 % ||T1||/||T2|| : 4.6261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.956210 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.060225 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.051099 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.042435 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051309 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066213 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.048730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042257 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= 0.957535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765861 20.840149 2 0.845771 23.014587 3 0.957536 26.055890 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.204330085803804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7133 % Double Excitation Contribution : 4.2867 % ||T1||/||T2|| : 4.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.966570 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043941 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054120 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.055251 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.049105 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.066272 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043842 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6521 % Double Excitation Contribution : 7.3479 % ||T1||/||T2|| : 3.5510 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 | 25 | | 0.896340 | | 5 3 | 2 1 | 26 | | -0.314764 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.105388 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063381 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.062726 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095680 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060556 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.091461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5358 % Double Excitation Contribution : 4.4642 % ||T1||/||T2|| : 4.6261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.956210 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.060225 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.051099 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.042435 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051309 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066213 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.048730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042257 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= 0.845771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765747 20.837029 2 0.845843 23.016560 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.316023417613309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7359 % Double Excitation Contribution : 4.2641 % ||T1||/||T2|| : 4.7383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.966705 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043812 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054021 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.055055 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.048864 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.066009 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043650 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6939 % Double Excitation Contribution : 7.3061 % ||T1||/||T2|| : 3.5619 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 | 25 | | 0.896611 | | 5 3 | 2 1 | 26 | | -0.314679 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.104920 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063147 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.062646 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095428 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060184 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.090979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192555 Printed all double excitations greater than 0.054059 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765672 20.834986 Converged root to diff. 0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.396194764196878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7511 % Double Excitation Contribution : 4.2489 % ||T1||/||T2|| : 4.7471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.966782 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043726 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.053952 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.054920 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.048702 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.065836 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043515 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195705 Printed all double excitations greater than 0.041226 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.946397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7468872323 20.3238354406 2 0.7976335924 21.7047141416 3 0.9478823386 25.7931905020 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.414979216685083 @@ 7 2 -198.364232856618941 @@ 7 3 -198.213984110402265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7024 % Double Excitation Contribution (+/-): 0.3640 % / 0.9336 % ||T1||/||T2|| : 8.7216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.976290 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027440 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025132 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028822 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3073 % Double Excitation Contribution (+/-): 0.2818 % / 1.4109 % ||T1||/||T2|| : 7.6209 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 | 25 | | 0.900391 | | 5 3 | 2 1 | 26 | | -0.377644 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.043680 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045373 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031526 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5916 % Double Excitation Contribution (+/-): 0.3540 % / 1.0544 % ||T1||/||T2|| : 8.3668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.976452 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.025812 | | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.025198 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026275 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.030826 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.026319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023735 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= 0.947882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746891 20.323951 2 0.797635 21.704756 3 0.947886 25.793297 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.213980205463201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7024 % Double Excitation Contribution (+/-): 0.3640 % / 0.9336 % ||T1||/||T2|| : 8.7216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.976289 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027440 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025132 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028822 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3073 % Double Excitation Contribution (+/-): 0.2818 % / 1.4109 % ||T1||/||T2|| : 7.6209 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 | 25 | | 0.900391 | | 5 3 | 2 1 | 26 | | -0.377644 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.043681 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045373 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031526 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5916 % Double Excitation Contribution (+/-): 0.3540 % / 1.0544 % ||T1||/||T2|| : 8.3668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.976453 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.025812 | | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.025198 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026275 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.030826 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.026319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023735 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= 0.797635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746714 20.319119 2 0.797716 21.706966 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.364150116367568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7116 % Double Excitation Contribution (+/-): 0.3614 % / 0.9270 % ||T1||/||T2|| : 8.7531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.976388 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027371 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024977 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028658 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3206 % Double Excitation Contribution (+/-): 0.2801 % / 1.3993 % ||T1||/||T2|| : 7.6516 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 | 25 | | 0.900548 | | 5 3 | 2 1 | 26 | | -0.377410 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.043362 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045197 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031262 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025918 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.746714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746661 20.317671 Converged root to diff. 0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.415205747375893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7143 % Double Excitation Contribution (+/-): 0.3606 % / 0.9251 % ||T1||/||T2|| : 8.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.976407 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027350 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024939 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028618 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022678 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 1.390996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8865537814 24.1243555671 2 0.8873083854 24.1448893872 3 1.2480292723 33.9606040335 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.275312667668942 @@ 8 2 -198.274558063643298 @@ 8 3 -197.913837176732926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0368 % Double Excitation Contribution : 3.9632 % ||T1||/||T2|| : 4.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.690348 | | 3 6 | 1 1 | 30 | | 0.690348 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040938 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1759 % Double Excitation Contribution : 3.8241 % ||T1||/||T2|| : 5.0149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.690558 | | 3 6 | 1 1 | 30 | | 0.690558 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040179 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.040179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8994 % Double Excitation Contribution : 99.1006 % ||T1||/||T2|| : 0.0953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.027138 | | 3 6 | 1 1 | 30 | | 0.027138 | | 6 3 | 1 1 | 17 | | -0.060398 | | 7 2 | 1 1 | 10 | | 0.060398 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.602765 | | 1 4 6 2 | 4 1 1 1 | 56 22 | 5612 | -0.235521 | | 1 4 6 2 | 3 2 1 1 | 55 23 | 5679 | -0.243415 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.602765 | | 3 1 5 2 | 7 5 2 1 | 52 26 | 10504 | 0.243415 | | 4 1 6 2 | 1 4 1 1 | 53 25 | 10437 | 0.235521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.018967 Printed all double excitations greater than 0.199099 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= 1.248029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886390 24.119898 2 0.887138 24.140265 3 1.251408 34.052536 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= 1.251408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886395 24.120046 2 0.887144 24.140424 3 1.251331 34.050459 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.910535084728053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0688 % Double Excitation Contribution : 3.9312 % ||T1||/||T2|| : 4.9434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.690468 | | 3 6 | 1 1 | 30 | | 0.690468 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040704 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2063 % Double Excitation Contribution : 3.7937 % ||T1||/||T2|| : 5.0358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.690673 | | 3 6 | 1 1 | 30 | | 0.690673 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.039949 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.039949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9272 % Double Excitation Contribution : 99.0728 % ||T1||/||T2|| : 0.0967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.026655 | | 3 6 | 1 1 | 30 | | 0.026655 | | 6 3 | 1 1 | 17 | | -0.061736 | | 7 2 | 1 1 | 10 | | 0.061736 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.602425 | | 1 4 6 2 | 4 1 1 1 | 56 22 | 5612 | -0.236410 | | 1 4 6 2 | 3 2 1 1 | 55 23 | 5679 | -0.243933 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.602425 | | 3 1 5 2 | 7 5 2 1 | 52 26 | 10504 | 0.243933 | | 4 1 6 2 | 1 4 1 1 | 53 25 | 10437 | 0.236410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.019259 Printed all double excitations greater than 0.199071 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= 0.887144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886056 24.110814 2 0.886794 24.130905 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= 0.886794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886056 24.110802 2 0.886794 24.130892 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.275072449057063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1381 % Double Excitation Contribution : 3.8619 % ||T1||/||T2|| : 4.9894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.690730 | | 3 6 | 1 1 | 30 | | 0.690730 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040206 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2726 % Double Excitation Contribution : 3.7274 % ||T1||/||T2|| : 5.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.690921 | | 3 6 | 1 1 | 30 | | 0.690921 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.039446 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.039446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038613 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.886056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886055 24.110776 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.275811696840634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1381 % Double Excitation Contribution : 3.8619 % ||T1||/||T2|| : 4.9894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.690730 | | 3 6 | 1 1 | 30 | | 0.690730 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040206 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039303 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 1.390229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8651897933 23.5430118796 2 0.8882375529 24.1701733214 3 1.2484731616 33.9726828748 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.296676655734188 @@ 8 2 -198.273628896129139 @@ 8 3 -197.913393287468438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7937 % Double Excitation Contribution (+/-): 0.3175 % / 0.8888 % ||T1||/||T2|| : 9.0496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.697908 | | 3 6 | 1 1 | 30 | | 0.697908 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009490 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009490 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005596 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005596 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019595 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019595 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006178 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005682 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006178 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005682 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015582 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015582 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007712 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008995 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007712 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008995 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006516 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008783 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008783 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006516 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007243 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007243 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014750 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004505 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008812 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006607 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007246 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012041 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006607 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007246 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007160 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008812 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004601 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012041 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005125 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004601 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007964 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007964 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005125 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005164 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015092 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016750 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008902 | | 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005261 | | 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005974 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006290 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005722 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006509 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005523 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006300 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008064 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005920 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004989 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005699 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007718 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004911 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005895 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006428 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005665 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007839 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005737 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005164 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.015092 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016750 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008902 | | 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005974 | | 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005261 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006290 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006509 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005523 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005722 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008064 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005920 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004989 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006300 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007718 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004911 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005895 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005699 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006428 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005665 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005737 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007160 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013436 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014750 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016507 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004505 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005313 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010213 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006832 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007894 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006047 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013436 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007687 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004948 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005155 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015668 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005313 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010213 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006832 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007894 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005281 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015668 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019932 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006047 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007687 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004948 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005281 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016507 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019932 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.004393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6442 % Double Excitation Contribution (+/-): 0.3731 % / 0.9827 % ||T1||/||T2|| : 8.5299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.699278 | | 3 6 | 1 1 | 30 | | 0.699281 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009476 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009475 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005528 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005528 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019821 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.019821 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006759 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006412 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006759 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006412 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015806 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.015806 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.008149 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.009778 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.008148 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.009778 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006690 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009116 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009116 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006690 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007786 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007786 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015804 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005236 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008969 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007199 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007187 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.014948 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007199 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007187 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007308 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008969 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005270 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.014947 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005275 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005270 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.009432 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009432 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005275 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005026 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015254 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016804 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.006060 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006527 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005786 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006641 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005786 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.005206 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.008773 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006311 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005206 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005815 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007080 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005815 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.014368 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.010377 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.011983 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.010845 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.006631 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.006753 | | 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | -0.005010 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.005026 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.015253 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.016803 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.006060 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006527 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006641 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005786 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005786 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008773 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006311 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005206 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005206 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.007079 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005815 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005815 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.010378 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.006753 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.010845 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007308 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013415 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015804 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016869 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005236 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005243 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010477 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006737 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007823 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006077 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.013415 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007686 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005075 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005227 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.018931 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005243 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010477 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006737 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007822 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005382 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.018931 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020466 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.006077 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007686 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.005075 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005382 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016870 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020467 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.004657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2683 % Double Excitation Contribution (+/-): 0.3551 % / 97.3766 % ||T1||/||T2|| : 0.1523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.044758 | | 3 6 | 1 1 | 30 | | -0.044730 | | 6 3 | 1 1 | 17 | | -0.095625 | | 7 2 | 1 1 | 10 | | -0.095650 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.409477 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.440763 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.220575 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.409455 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.441091 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.220739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9186 Printed all single excitations greater than 0.030121 Printed all double excitations greater than 0.197719 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= 1.248473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865007 23.538034 2 0.888074 24.165723 3 1.211616 32.969744 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= 1.211616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864964 23.536880 2 0.888034 24.164637 3 1.213093 33.009951 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= 1.213093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864968 23.536987 2 0.888038 24.164749 3 1.213035 33.008357 Converged root to diff. 0.000059 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.948831629593428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8051 % Double Excitation Contribution (+/-): 0.3145 % / 0.8804 % ||T1||/||T2|| : 9.0933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.697961 | | 3 6 | 1 1 | 30 | | 0.697958 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009469 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009469 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005590 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005590 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019535 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019535 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006145 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005652 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006145 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005652 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015505 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015506 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007646 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008930 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007646 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008930 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006485 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008749 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008749 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006485 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007211 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007211 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014593 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004507 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008791 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006588 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007226 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011958 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006587 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007226 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007149 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008791 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004584 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011958 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005126 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004584 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007895 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007895 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005126 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005152 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004381 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015010 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016689 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008810 | | 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005217 | | 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005928 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006279 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005710 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006473 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005511 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006290 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008024 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005877 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004981 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005684 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007655 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004876 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005878 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006298 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005599 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007820 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005724 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005152 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004381 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.015010 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016689 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008811 | | 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005928 | | 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005218 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006279 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006473 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005511 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005710 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008024 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005877 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004981 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006290 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007655 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004876 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005878 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005684 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006298 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005599 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005724 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007149 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013329 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014593 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016381 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004507 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005260 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010141 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006796 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007852 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006026 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013329 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007672 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004912 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005157 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015558 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005260 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010141 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006796 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007852 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005272 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015558 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019796 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006026 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007672 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004912 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005272 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016381 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019796 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.004372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6595 % Double Excitation Contribution (+/-): 0.3683 % / 0.9722 % ||T1||/||T2|| : 8.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.699345 | | 3 6 | 1 1 | 30 | | 0.699343 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009455 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009455 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005524 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005524 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019755 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.019755 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006728 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006382 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006728 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006381 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015723 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.015723 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.008082 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.009710 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.008083 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.009710 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006660 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009083 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009083 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006660 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007752 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007752 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015630 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005238 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008946 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007177 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007167 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.014856 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007177 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007167 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007297 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008946 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005252 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.014856 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005276 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005252 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.009354 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009354 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005276 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005014 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015166 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016740 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.005938 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006517 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005775 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006604 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005775 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.005198 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.008722 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006262 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005198 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005805 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007009 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005805 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.014013 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.010124 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.011809 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.010715 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.006526 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.006676 | | 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | -0.004955 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.005014 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.015166 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.016740 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.005937 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006517 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006604 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005775 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005775 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008722 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006262 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005198 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005198 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.007009 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005805 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005805 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.010124 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.006675 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.010715 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007297 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013307 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015630 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016733 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005238 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005186 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010399 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006702 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007781 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006057 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.013307 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007671 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005038 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005229 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.018809 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005185 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010399 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006702 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007781 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005374 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.018809 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020320 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.006057 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007671 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.005038 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005374 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016733 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020320 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.004631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0987 % Double Excitation Contribution (+/-): 29.6435 % / 70.2577 % ||T1||/||T2|| : 0.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.018910 | | 2 7 | 2 1 | 38 | | -0.009967 | | 3 6 | 1 1 | 30 | | -0.018910 | | 3 6 | 2 1 | 31 | | 0.009967 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.466820 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.509256 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.243803 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.262048 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.509256 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.262048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.006284 Printed all double excitations greater than 0.199901 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= 0.888038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864638 23.527990 2 0.887742 24.156681 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= 0.887742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864637 23.527972 2 0.887741 24.156662 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.274125426514189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8241 % Double Excitation Contribution (+/-): 0.3097 % / 0.8661 % ||T1||/||T2|| : 9.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.698035 | | 3 6 | 1 1 | 30 | | 0.698035 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009440 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009440 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005583 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005583 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019431 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019431 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006091 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005602 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006091 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005602 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015370 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015370 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007535 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008818 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007535 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008818 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006443 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008703 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008703 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006443 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007165 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007165 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014325 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004509 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008760 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006559 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007196 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011820 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006559 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007196 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007134 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008760 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004560 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011820 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005127 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004560 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007779 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007779 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005127 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005135 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004364 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.014869 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016588 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008641 | | 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005137 | | 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005841 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006262 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005693 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006420 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005493 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006274 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007945 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005805 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004966 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005659 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007528 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004813 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005852 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006066 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005472 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007789 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005705 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005135 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004364 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.014869 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016588 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008641 | | 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005841 | | 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005137 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006262 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006420 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005493 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005693 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007945 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005805 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004966 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006274 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007528 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004813 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005852 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005659 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006066 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005472 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005705 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007134 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013162 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014325 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016159 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004509 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005172 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010017 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006747 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007791 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005992 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013162 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007641 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004857 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005161 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015381 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005172 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010017 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006747 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007791 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005257 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015381 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019554 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005992 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007641 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004857 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005257 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016159 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019554 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.004337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6843 % Double Excitation Contribution (+/-): 0.3607 % / 0.9550 % ||T1||/||T2|| : 8.6606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.699441 | | 3 6 | 1 1 | 30 | | 0.699441 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009426 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009426 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005517 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005517 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019645 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.019645 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006673 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006329 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006673 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006329 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015581 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.015581 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007969 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.009592 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.007969 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.009592 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006617 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009037 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009037 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006617 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007701 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007701 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015345 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005242 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008913 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007145 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007138 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.014707 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007145 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007138 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007280 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008913 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005225 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.014707 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005277 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005225 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.009232 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009232 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005277 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005000 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015020 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016634 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.005705 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006501 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005757 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006547 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005757 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.005184 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.008631 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006184 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005184 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005789 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.006887 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005789 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.013480 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.009719 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.011541 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.010489 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.006348 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.006511 | | 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | -0.004865 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.005000 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.015020 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.016634 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.005705 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006501 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006547 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005757 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005757 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008631 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006184 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005184 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005184 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.006887 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005789 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005789 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.009719 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.006511 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.010489 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007280 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013138 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015345 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016508 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005242 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005093 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010270 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006651 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007718 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006025 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.013138 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007642 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004980 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005233 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.018614 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005093 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010270 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006651 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007718 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005358 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.018614 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020073 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.006025 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007642 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.004980 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005358 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016508 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020073 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.004588 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864616 23.527389 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.297250803453466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8252 % Double Excitation Contribution (+/-): 0.3094 % / 0.8654 % ||T1||/||T2|| : 9.1716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.698041 | | 3 6 | 1 1 | 30 | | 0.698041 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009437 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009437 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005582 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005582 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019425 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019425 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006087 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005599 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006087 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005599 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015364 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015364 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007530 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008813 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007530 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008813 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006438 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008698 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008698 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006438 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007160 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007160 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014313 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004509 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008757 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006557 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007194 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011812 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006557 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007194 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007132 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008757 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004559 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011812 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005128 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004559 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007773 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007773 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005128 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005134 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004363 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.014862 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016583 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008633 | | 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005134 | | 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005838 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006262 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005692 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006415 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005492 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006273 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007944 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005800 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004966 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005657 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007527 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004811 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005849 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006059 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005467 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007786 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005703 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005134 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004363 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.014862 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016583 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008633 | | 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005838 | | 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005134 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006262 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006415 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005492 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005692 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007944 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005800 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004966 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006273 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007527 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004811 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005849 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005657 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006059 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005467 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005703 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007132 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013150 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014313 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016150 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004509 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005167 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010011 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006741 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007785 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005989 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013150 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007640 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004853 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005162 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015369 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005167 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010011 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006741 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007785 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005256 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015369 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019546 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005989 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007640 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004853 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005256 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016150 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019546 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.004336 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6219987271 Total MP2 energy: -199.1435299566 Total CC2 energy: -199.1464496707 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0563139 | 28.74376 | 231834.105 | 97.34 | | ^1Ag | 2 | 1.1252437 | 30.61944 | 246962.453 | 96.35 | | ^1Ag | 3 | 1.1682559 | 31.78986 | 256402.520 | 96.79 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9803678 | 26.67716 | 215165.850 | 99.33 | | ^3Ag | 2 | 1.0277938 | 27.96769 | 225574.656 | 99.11 | | ^3Ag | 3 | 1.1216013 | 30.52033 | 246163.040 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5023769 | 13.67037 | 110258.984 | 97.48 | | ^1B3u | 2 | 0.8856737 | 24.10041 | 194382.909 | 96.46 | | ^1B3u | 3 | 1.1318214 | 30.79843 | 248406.082 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4421195 | 12.03068 | 97034.022 | 99.18 | | ^3B3u | 2 | 0.8614141 | 23.44027 | 189058.539 | 98.82 | | ^3B3u | 3 | 1.0994969 | 29.91883 | 241311.685 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5023769 | 13.67037 | 110258.984 | 97.48 | | ^1B2u | 2 | 0.8856737 | 24.10041 | 194382.909 | 96.46 | | ^1B2u | 3 | 1.1318214 | 30.79843 | 248406.082 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4421195 | 12.03068 | 97034.022 | 99.18 | | ^3B2u | 2 | 0.8614141 | 23.44027 | 189058.539 | 98.82 | | ^3B2u | 3 | 1.0994969 | 29.91883 | 241311.685 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0526959 | 28.64531 | 231040.034 | 97.21 | | ^1B1g | 2 | 1.0563141 | 28.74377 | 231834.152 | 97.00 | | ^1B1g | 3 | 1.2441579 | 33.85526 | 273061.092 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0277935 | 27.96768 | 225574.604 | 99.11 | | ^3B1g | 2 | 1.0537256 | 28.67333 | 231266.029 | 98.96 | | ^3B1g | 3 | 1.2319560 | 33.52323 | 270383.083 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8797997 | 23.94057 | 193093.720 | 96.98 | | ^1B1u | 2 | 0.8827277 | 24.02024 | 193736.344 | 97.04 | | ^1B1u | 3 | 0.9911322 | 26.97008 | 217528.366 | 96.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7967762 | 21.68138 | 174872.165 | 99.36 | | ^3B1u | 2 | 0.8281528 | 22.53518 | 181758.531 | 99.16 | | ^3B1u | 3 | 0.8613041 | 23.43728 | 189034.401 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7615710 | 20.72340 | 167145.515 | 96.76 | | ^1B2g | 2 | 0.8556286 | 23.28284 | 187788.777 | 96.36 | | ^1B2g | 3 | 0.9544181 | 25.97104 | 209470.567 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7425428 | 20.20562 | 162969.304 | 98.93 | | ^3B2g | 2 | 0.8031845 | 21.85576 | 176278.623 | 98.93 | | ^3B2g | 3 | 0.9454104 | 25.72593 | 207493.599 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7615710 | 20.72340 | 167145.515 | 96.76 | | ^1B3g | 2 | 0.8556286 | 23.28284 | 187788.777 | 96.36 | | ^1B3g | 3 | 0.9544181 | 25.97104 | 209470.567 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7425428 | 20.20562 | 162969.304 | 98.93 | | ^3B3g | 2 | 0.8031845 | 21.85576 | 176278.623 | 98.93 | | ^3B3g | 3 | 0.9454104 | 25.72593 | 207493.599 | 98.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8827275 | 24.02024 | 193736.290 | 97.04 | | ^1Au | 2 | 0.8835504 | 24.04263 | 193916.888 | 97.16 | | ^1Au | 3 | 1.4173413 | 38.56782 | 311070.453 | 95.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8613053 | 23.43731 | 189034.672 | 99.02 | | ^3Au | 2 | 0.8846532 | 24.07264 | 194158.934 | 98.92 | | ^3Au | 3 | 1.4043202 | 38.21350 | 308212.648 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0901357564 2 ^1Ag -198.0212059275 3 ^1Ag -197.9781938173 1 ^3Ag -198.1660819154 2 ^3Ag -198.1186559036 3 ^3Ag -198.0248483229 1 ^1B3u -198.6440727720 2 ^1B3u -198.2607759628 3 ^1B3u -198.0146282700 1 ^3B3u -198.7043301325 2 ^3B3u -198.2850355771 3 ^3B3u -198.0469527247 1 ^1B2u -198.6440727720 2 ^1B2u -198.2607759628 3 ^1B2u -198.0146282700 1 ^3B2u -198.7043301325 2 ^3B2u -198.2850355771 3 ^3B2u -198.0469527247 1 ^1B1g -198.0937538070 2 ^1B1g -198.0901355413 3 ^1B1g -197.9022917795 1 ^3B1g -198.1186561403 2 ^3B1g -198.0927241001 3 ^3B1g -197.9144936870 1 ^1B1u -198.2666499407 2 ^1B1u -198.2637219296 3 ^1B1u -198.1553174972 1 ^3B1u -198.3496734526 2 ^3B1u -198.3182968590 3 ^3B1u -198.2851455578 1 ^1B2g -198.3848786620 2 ^1B2g -198.2908210375 3 ^1B2g -198.1920315321 1 ^3B2g -198.4039068810 2 ^3B2g -198.3432651588 3 ^3B2g -198.2010392619 1 ^1B3g -198.3848786620 2 ^1B3g -198.2908210375 3 ^1B3g -198.1920315321 1 ^3B3g -198.4039068810 2 ^3B3g -198.3432651588 3 ^3B3g -198.2010392619 1 ^1Au -198.2637221741 2 ^1Au -198.2628993115 3 ^1Au -197.7291083850 1 ^3Au -198.2851443243 2 ^3Au -198.2617964686 3 ^3Au -197.7421295029 Total SCF energy: -198.6219987271 Total RSTAR energy: -199.1464496707 Total CCSD energy: -199.1497710997 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0555820 | 28.72385 | 231673.471 | 96.08 | | ^1Ag | 2 | 1.1225180 | 30.54527 | 246364.223 | 90.24 | | ^1Ag | 3 | 1.1710619 | 31.86622 | 257018.374 | 95.49 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9796658 | 26.65806 | 215011.793 | 99.34 | | ^3Ag | 2 | 1.0289239 | 27.99844 | 225822.702 | 99.14 | | ^3Ag | 3 | 1.1213012 | 30.51216 | 246097.172 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5027885 | 13.68157 | 110349.322 | 97.12 | | ^1B3u | 2 | 0.8887186 | 24.18326 | 195051.180 | 96.05 | | ^1B3u | 3 | 1.1355746 | 30.90056 | 249229.812 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4405710 | 11.98855 | 96694.165 | 99.11 | | ^3B3u | 2 | 0.8634026 | 23.49438 | 189494.959 | 98.80 | | ^3B3u | 3 | 1.1018009 | 29.98153 | 241817.334 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5027885 | 13.68157 | 110349.322 | 97.12 | | ^1B2u | 2 | 0.8887186 | 24.18326 | 195051.180 | 96.05 | | ^1B2u | 3 | 1.1355746 | 30.90056 | 249229.812 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4405710 | 11.98855 | 96694.165 | 99.11 | | ^3B2u | 2 | 0.8634026 | 23.49438 | 189494.959 | 98.80 | | ^3B2u | 3 | 1.1018009 | 29.98153 | 241817.334 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0546413 | 28.69825 | 231467.005 | 97.05 | | ^1B1g | 2 | 1.0555824 | 28.72386 | 231673.559 | 95.24 | | ^1B1g | 3 | 1.1942413 | 32.49696 | 262105.670 | 3.99 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0289229 | 27.99842 | 225822.468 | 99.14 | | ^3B1g | 2 | 1.0520044 | 28.62649 | 230888.267 | 98.36 | | ^3B1g | 3 | 1.1626987 | 31.63864 | 255182.857 | 14.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8829065 | 24.02511 | 193775.588 | 96.70 | | ^1B1u | 2 | 0.8848609 | 24.07829 | 194204.524 | 96.81 | | ^1B1u | 3 | 0.9954818 | 27.08844 | 218483.000 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7903838 | 21.50744 | 173469.195 | 99.26 | | ^3B1u | 2 | 0.8286615 | 22.54903 | 181870.167 | 99.18 | | ^3B1u | 3 | 0.8631317 | 23.48701 | 189435.515 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7647761 | 20.81062 | 167848.957 | 96.51 | | ^1B2g | 2 | 0.8485700 | 23.09077 | 186239.596 | 94.49 | | ^1B2g | 3 | 0.9566526 | 26.03184 | 209960.980 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7451597 | 20.27683 | 163543.641 | 98.95 | | ^3B2g | 2 | 0.7992628 | 21.74905 | 175417.912 | 98.70 | | ^3B2g | 3 | 0.9463969 | 25.75277 | 207710.107 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7647761 | 20.81062 | 167848.957 | 96.51 | | ^1B3g | 2 | 0.8485700 | 23.09077 | 186239.596 | 94.49 | | ^1B3g | 3 | 0.9566526 | 26.03184 | 209960.980 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7451597 | 20.27683 | 163543.641 | 98.95 | | ^3B3g | 2 | 0.7992628 | 21.74905 | 175417.912 | 98.70 | | ^3B3g | 3 | 0.9463969 | 25.75277 | 207710.107 | 98.88 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8848607 | 24.07829 | 194204.484 | 96.81 | | ^1Au | 2 | 0.8856112 | 24.09871 | 194369.182 | 96.94 | | ^1Au | 3 | 1.3909962 | 37.85093 | 305288.376 | 16.75 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8631312 | 23.48699 | 189435.401 | 99.04 | | ^3Au | 2 | 0.8864886 | 24.12258 | 194561.766 | 98.94 | | ^3Au | 3 | 1.3902292 | 37.83006 | 305120.029 | 70.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0941890872 2 ^1Ag -198.0272530941 3 ^1Ag -197.9787092099 1 ^3Ag -198.1701052774 2 ^3Ag -198.1208471517 3 ^3Ag -198.0284698701 1 ^1B3u -198.6469825891 2 ^1B3u -198.2610525239 3 ^1B3u -198.0141965089 1 ^3B3u -198.7092000635 2 ^3B3u -198.2863685294 3 ^3B3u -198.0479702436 1 ^1B2u -198.6469825891 2 ^1B2u -198.2610525239 3 ^1B2u -198.0141965089 1 ^3B2u -198.7092000635 2 ^3B2u -198.2863685294 3 ^3B2u -198.0479702436 1 ^1B1g -198.0951298153 2 ^1B1g -198.0941886838 3 ^1B1g -197.9555297847 1 ^3B1g -198.1208482179 2 ^3B1g -198.0977667374 3 ^3B1g -197.9870724408 1 ^1B1u -198.2668645500 2 ^1B1u -198.2649101727 3 ^1B1u -198.1542892943 1 ^3B1u -198.3593872832 2 ^3B1u -198.3211096383 3 ^3B1u -198.2866393781 1 ^1B2g -198.3849949708 2 ^1B2g -198.3012010568 3 ^1B2g -198.1931184745 1 ^3B2g -198.4046114360 2 ^3B2g -198.3505082776 3 ^3B2g -198.2033742064 1 ^1B3g -198.3849949708 2 ^1B3g -198.3012010568 3 ^1B3g -198.1931184745 1 ^3B3g -198.4046114360 2 ^3B3g -198.3505082776 3 ^3B3g -198.2033742064 1 ^1Au -198.2649103532 2 ^1Au -198.2641599343 3 ^1Au -197.7587748986 1 ^3Au -198.2866398949 2 ^3Au -198.2632824575 3 ^3Au -197.7595419423 Total SCF energy: -198.6219987271 Total RSTAR energy: -199.1497710997 Total CC3 energy: -199.1618664490 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0136892 | 27.58389 | 222479.066 | 19.93 | | ^1Ag | 2 | 1.0344499 | 28.14881 | 227035.516 | 14.45 | | ^1Ag | 3 | 1.0661151 | 29.01047 | 233985.218 | 88.84 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9819406 | 26.71996 | 215511.053 | 99.23 | | ^3Ag | 2 | 1.0305384 | 28.04238 | 226177.034 | 98.97 | | ^3Ag | 3 | 1.1212569 | 30.51095 | 246087.452 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5028333 | 13.68279 | 110359.158 | 96.71 | | ^1B3u | 2 | 0.8879742 | 24.16301 | 194887.818 | 94.99 | | ^1B3u | 3 | 1.1344277 | 30.86935 | 248978.104 | 93.11 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4408572 | 11.99634 | 96756.974 | 98.98 | | ^3B3u | 2 | 0.8631309 | 23.48699 | 189435.340 | 98.46 | | ^3B3u | 3 | 1.1010777 | 29.96185 | 241658.627 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5028333 | 13.68279 | 110359.158 | 96.71 | | ^1B2u | 2 | 0.8879742 | 24.16301 | 194887.818 | 94.99 | | ^1B2u | 3 | 1.1344277 | 30.86935 | 248978.104 | 93.11 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4408572 | 11.99634 | 96756.974 | 98.98 | | ^3B2u | 2 | 0.8631309 | 23.48699 | 189435.340 | 98.46 | | ^3B2u | 3 | 1.1010777 | 29.96185 | 241658.627 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0136833 | 27.58373 | 222477.773 | 13.56 | | ^1B1g | 2 | 1.0560351 | 28.73618 | 231772.912 | 96.48 | | ^1B1g | 3 | 1.0661150 | 29.01047 | 233985.201 | 83.79 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9783354 | 26.62186 | 214719.806 | 17.62 | | ^3B1g | 2 | 1.0305394 | 28.04240 | 226177.249 | 98.97 | | ^3B1g | 3 | 1.0605605 | 28.85932 | 232766.119 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8840087 | 24.05510 | 194017.477 | 96.08 | | ^1B1u | 2 | 0.8860556 | 24.11080 | 194466.734 | 96.14 | | ^1B1u | 3 | 0.9935233 | 27.03514 | 218053.162 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7905068 | 21.51078 | 173496.180 | 99.16 | | ^3B1u | 2 | 0.8307074 | 22.60470 | 182319.209 | 99.00 | | ^3B1u | 3 | 0.8646161 | 23.52740 | 189761.303 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7656717 | 20.83499 | 168045.509 | 95.75 | | ^1B2g | 2 | 0.8458430 | 23.01656 | 185641.086 | 92.69 | | ^1B2g | 3 | 0.9575364 | 26.05589 | 210154.938 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7466607 | 20.31767 | 163873.081 | 98.71 | | ^3B2g | 2 | 0.7977163 | 21.70697 | 175078.496 | 98.32 | | ^3B2g | 3 | 0.9478862 | 25.79330 | 208036.982 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7656717 | 20.83499 | 168045.509 | 95.75 | | ^1B3g | 2 | 0.8458430 | 23.01656 | 185641.086 | 92.69 | | ^1B3g | 3 | 0.9575364 | 26.05589 | 210154.938 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7466607 | 20.31767 | 163873.081 | 98.71 | | ^3B3g | 2 | 0.7977163 | 21.70697 | 175078.496 | 98.32 | | ^3B3g | 3 | 0.9478862 | 25.79330 | 208036.982 | 98.59 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8860548 | 24.11078 | 194466.538 | 96.14 | | ^1Au | 2 | 0.8867940 | 24.13089 | 194628.784 | 96.27 | | ^1Au | 3 | 1.2513314 | 34.05046 | 274635.487 | 0.93 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8646156 | 23.52739 | 189761.198 | 98.83 | | ^3Au | 2 | 0.8877410 | 24.15666 | 194836.632 | 98.68 | | ^3Au | 3 | 1.2130348 | 33.00836 | 266230.367 | 0.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1481772302 2 ^1Ag -198.1274165151 3 ^1Ag -198.0957513438 1 ^3Ag -198.1799258301 2 ^3Ag -198.1313280454 3 ^3Ag -198.0406095062 1 ^1B3u -198.6590331209 2 ^1B3u -198.2738922044 3 ^1B3u -198.0274387245 1 ^3B3u -198.7210092352 2 ^3B3u -198.2987355232 3 ^3B3u -198.0607887174 1 ^1B2u -198.6590331209 2 ^1B2u -198.2738922044 3 ^1B2u -198.0274387245 1 ^3B2u -198.7210092352 2 ^3B2u -198.2987355232 3 ^3B2u -198.0607887174 1 ^1B1g -198.1481831205 2 ^1B1g -198.1058313516 3 ^1B1g -198.0957514215 1 ^3B1g -198.1835310196 2 ^3B1g -198.1313270660 3 ^3B1g -198.1013059634 1 ^1B1u -198.2778577688 2 ^1B1u -198.2758108065 3 ^1B1u -198.1683431292 1 ^3B1u -198.3713596822 2 ^3B1u -198.3311590037 3 ^3B1u -198.2972503255 1 ^1B2g -198.3961947642 2 ^1B2g -198.3160234176 3 ^1B2g -198.2043300858 1 ^3B2g -198.4152057474 2 ^3B2g -198.3641501164 3 ^3B2g -198.2139802055 1 ^1B3g -198.3961947642 2 ^1B3g -198.3160234176 3 ^1B3g -198.2043300858 1 ^3B3g -198.4152057474 2 ^3B3g -198.3641501164 3 ^3B3g -198.2139802055 1 ^1Au -198.2758116968 2 ^1Au -198.2750724491 3 ^1Au -197.9105350847 1 ^3Au -198.2972508035 2 ^3Au -198.2741254265 3 ^3Au -197.9488316296 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 19138.791 3713.039 Date and time (Linux) : Wed Oct 9 11:10:22 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 18 minutes 59 seconds Total wall time used in DALTON: 1 hour 1 minute 53 seconds Date and time (Linux) : Wed Oct 9 11:10:22 2019 Host name : nazare070.cluster