************************************************************************ *************** 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 : nazare014.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 2.100 ******************************************************************* *********** 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 1.05000000 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 1.0500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000 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: 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.730809 0.000000 1.000000 0.000000 IC 11.730809 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 43081.34 MHz ( 1.437039 cm-1) @ Nuclear repulsion energy : 38.571428571429 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: 0.09 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 -26.394480 -1.977495 -0.759745 Huckel EHT eigenvalues for symmetry : 2 -0.851305 Huckel EHT eigenvalues for symmetry : 3 -0.851305 Huckel EHT eigenvalues for symmetry : 5 -26.395641 -1.375592 -0.467446 Huckel EHT eigenvalues for symmetry : 6 -0.608695 Huckel EHT eigenvalues for symmetry : 7 -0.608695 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:08:29 2019 Host name : nazare014.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 -198.383421998 3.11D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995590 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.663201930 7.05D-01 -2.80D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991764 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.679497999 1.65D-01 -1.63D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996733 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.680878352 4.72D-02 -1.38D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994988 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.680978879 6.40D-03 -1.01D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995409 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.680980878 7.79D-04 -2.00D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995360 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.680980915 8.20D-05 -3.62D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995364 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.680980915 7.65D-06 -4.64D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995363 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.680980915 6.57D-07 -3.87D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.680980915112 6.57D-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 -26.39478512 -2.01131922 -0.87612541 0.68613268 0.87951824 1.95912435 2.82910249 3.29033400 4.21242980 6.74024544 6.79012119 8.70421489 9.13492700 10.64508503 13.69592087 22.28702616 2 B3u -0.91305233 0.80650033 1.97842512 3.76693637 6.62852620 7.20032107 8.80657147 9.04559497 3 B2u -0.91305233 0.80650033 1.97842512 3.76693637 6.62852620 7.20032107 8.80657147 9.04559497 4 B1g 1.95912435 6.74024544 8.70421489 5 B1u -26.39416415 -1.39143742 0.42070734 0.84052078 1.33068243 2.45684021 3.09710565 3.55396128 6.50133526 7.97032024 8.49936986 8.96535272 10.39105200 13.50046484 15.59233440 22.25352115 6 B2g -0.57682703 0.95363460 3.14572045 4.22970033 7.42787761 8.81801105 9.10464950 10.06111361 7 B3g -0.57682703 0.95363460 3.14572045 4.22970033 7.42787761 8.81801105 9.10464950 10.06111361 8 Au 2.45684021 7.97032024 8.96535272 E(LUMO) : 0.42070734 au (symmetry 5) - E(HOMO) : -0.57682703 au (symmetry 7) ------------------------------------------ gap : 0.99753438 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.153 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.680980915112 @ Nuclear repulsion: 38.571428571429 @ Electronic energy: -237.252409486541 @ Final gradient norm: 0.000000656994 Date and time (Linux) : Wed Oct 9 10:08:29 2019 Host name : nazare014.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 0.7037 -0.0038 0.0014 0.0333 0.0313 -0.0000 0.1443 2 F :s -0.0112 0.6360 0.2284 -0.2060 0.0948 -0.0000 0.6364 3 F :s 0.0040 -0.0024 -0.0110 -0.5208 0.0631 0.0000 -0.4804 4 F :s 0.0011 -0.0830 0.1604 2.0221 -0.0187 0.0000 0.8197 5 F :pz -0.0035 -0.2037 0.6501 -0.1184 -0.0485 0.0000 -0.2907 6 F :pz 0.0019 0.0086 0.0020 -0.0951 -0.8904 -0.0000 1.0498 7 F :pz 0.0011 0.0497 -0.0555 0.1038 1.1120 0.0000 -0.5403 8 F :dxx 0.0008 -0.0021 0.0021 -0.0505 -0.0029 0.0041 -0.0606 9 F :dyy 0.0008 -0.0021 0.0021 -0.0505 -0.0029 -0.0041 -0.0606 10 F :dzz 0.0009 0.0056 -0.0078 -0.0525 0.0104 -0.0000 -0.0345 11 F :dxx 0.0016 -0.0029 -0.0033 -0.3690 0.0459 -0.3303 -0.5968 12 F :dyy 0.0016 -0.0029 -0.0033 -0.3690 0.0459 0.3303 -0.5968 13 F :dzz 0.0014 0.0135 -0.0271 -0.3795 0.0647 -0.0000 0.0669 14 F :fxxz 0.0001 0.0005 -0.0018 0.0049 0.0606 0.0095 -0.0715 15 F :fyyz 0.0001 0.0005 -0.0018 0.0049 0.0606 -0.0095 -0.0715 16 F :fzzz 0.0000 -0.0035 0.0029 0.0076 0.0588 0.0000 -0.0655 Orbital 8 9 10 11 12 13 1 F :s -0.6702 0.0856 -0.0000 0.1675 -0.0000 -0.1718 2 F :s -3.0416 0.4338 -0.0000 0.3368 -0.0000 -0.5357 3 F :s 0.8697 -0.0451 0.0000 -0.1651 0.0000 0.2055 4 F :s -0.3888 -0.1981 0.0000 -0.2442 -0.0000 0.1187 5 F :pz -0.4054 -2.5267 -0.0000 0.4829 -0.0000 -0.3510 6 F :pz 0.8991 3.8357 0.0000 0.4563 0.0000 3.4401 7 F :pz -0.0914 0.2258 0.0000 -0.2105 -0.0000 -0.4344 8 F :dxx 0.1281 -0.0058 -0.0084 -0.1160 -0.4068 0.1639 9 F :dyy 0.1281 -0.0058 0.0084 -0.1160 0.4068 0.1639 10 F :dzz 0.1302 0.0065 -0.0000 0.1661 -0.0000 -0.1673 11 F :dxx 0.6358 -0.0247 -0.0349 0.0929 0.1861 -0.0262 12 F :dyy 0.6358 -0.0247 0.0349 0.0929 -0.1861 -0.0262 13 F :dzz 0.8078 -0.1226 -0.0000 -0.1180 0.0000 0.1293 14 F :fxxz -0.0711 -0.2428 -0.3367 0.0431 0.0177 -0.5996 15 F :fyyz -0.0711 -0.2428 0.3367 0.0431 -0.0177 -0.5996 16 F :fzzz -0.0482 -0.3090 0.0000 -0.2616 0.0000 -0.4786 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6664 -0.2020 0.2406 -2.4363 0.0688 -0.0000 0.0447 2 F :px 0.0085 -0.8896 -0.0344 3.9813 -0.6161 0.0000 3.1089 3 F :px -0.0422 0.8586 -0.0772 0.2491 0.0920 -0.0000 -0.3948 4 F :dxz -0.0076 0.0023 0.0113 0.0055 -0.1558 0.0000 -0.1881 5 F :dxz -0.0250 0.0399 0.5955 0.1163 0.1468 -0.0000 0.1237 6 F :fxxx -0.0012 0.0627 0.0026 -0.2887 -0.0189 -0.1433 -0.5363 7 F :fxyy -0.0012 0.0627 0.0026 -0.2887 -0.0189 0.4299 -0.5363 8 F :fxzz 0.0042 0.0618 0.0054 -0.2928 0.4779 -0.0000 -0.4870 Orbital 8 1 F :px 0.0658 2 F :px 0.5276 3 F :px -0.0931 4 F :dxz 0.7941 5 F :dxz -0.3522 6 F :fxxx -0.1318 7 F :fxyy -0.1318 8 F :fxzz -0.0179 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6664 -0.2020 0.2406 -2.4363 0.0688 0.0000 0.0447 2 F :py 0.0085 -0.8896 -0.0344 3.9813 -0.6161 -0.0000 3.1089 3 F :py -0.0422 0.8586 -0.0772 0.2491 0.0920 -0.0000 -0.3948 4 F :dyz -0.0076 0.0023 0.0113 0.0055 -0.1558 0.0000 -0.1881 5 F :dyz -0.0250 0.0399 0.5955 0.1163 0.1468 -0.0000 0.1237 6 F :fxxy -0.0012 0.0627 0.0026 -0.2887 -0.0189 0.4299 -0.5363 7 F :fyyy -0.0012 0.0627 0.0026 -0.2887 -0.0189 -0.1433 -0.5363 8 F :fyzz 0.0042 0.0618 0.0054 -0.2928 0.4779 -0.0000 -0.4870 Orbital 8 1 F :py 0.0658 2 F :py 0.5276 3 F :py -0.0931 4 F :dyz 0.7941 5 F :dyz -0.3522 6 F :fxxy -0.1318 7 F :fyyy -0.1318 8 F :fyzz -0.0179 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0082 0.0169 0.8135 2 F :dxy 0.6607 0.0697 -0.3722 3 F :fxyz -0.0191 0.6733 -0.0355 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7030 0.0030 0.0106 0.0488 -0.1508 -0.0000 -0.2021 2 F :s -0.0137 0.7142 -0.3310 0.1586 -0.7933 -0.0000 -0.8288 3 F :s 0.0049 0.0019 -0.0025 -0.1931 -0.8161 0.0000 0.1865 4 F :s -0.0014 0.0573 -1.3426 -0.2115 8.0308 -0.0000 2.6388 5 F :pz -0.0043 0.1832 0.5757 -0.6304 0.1695 -0.0000 -0.9117 6 F :pz 0.0056 -0.0233 -0.0631 -0.3095 0.1648 0.0000 0.2958 7 F :pz 0.0028 -0.0386 1.1401 1.3160 -2.9971 0.0000 -1.2850 8 F :dxx 0.0010 0.0015 -0.0065 -0.0238 -0.0552 0.0011 0.0383 9 F :dyy 0.0010 0.0015 -0.0065 -0.0238 -0.0552 -0.0011 0.0383 10 F :dzz 0.0009 -0.0021 0.0080 -0.0133 -0.0748 0.0000 0.0027 11 F :dxx 0.0020 0.0038 0.0100 -0.0926 -0.6499 -0.3839 -0.1201 12 F :dyy 0.0020 0.0038 0.0100 -0.0926 -0.6499 0.3839 -0.1201 13 F :dzz 0.0006 -0.0023 -0.0250 -0.2739 -0.5943 -0.0000 0.9513 14 F :fxxz -0.0003 0.0005 0.0070 0.0181 -0.0038 -0.0045 -0.0367 15 F :fyyz -0.0003 0.0005 0.0070 0.0181 -0.0038 0.0045 -0.0367 16 F :fzzz -0.0000 0.0012 0.0118 0.0324 -0.0132 -0.0000 -0.0881 Orbital 8 9 10 11 12 1 F :s 0.4864 0.0860 -0.0000 -0.0167 -0.0000 2 F :s 2.3625 0.4268 -0.0000 0.0926 -0.0000 3 F :s -1.2308 -0.3735 -0.0000 -0.0679 0.0000 4 F :s 4.8804 -0.1559 0.0000 1.9459 -0.0000 5 F :pz 0.0701 -2.4688 0.0000 0.4448 -0.0000 6 F :pz 0.0105 5.2796 -0.0000 0.7043 0.0000 7 F :pz -1.5637 0.8507 -0.0000 -1.2013 0.0000 8 F :dxx -0.1436 -0.0220 0.1064 0.1743 0.4008 9 F :dyy -0.1436 -0.0220 -0.1064 0.1743 -0.4008 10 F :dzz -0.1314 -0.0618 -0.0000 -0.3964 0.0000 11 F :dxx -1.1465 -0.1672 -0.0129 -0.2915 -0.2400 12 F :dyy -1.1465 -0.1672 0.0129 -0.2915 0.2400 13 F :dzz -0.8437 -1.0997 -0.0000 0.4488 -0.0000 14 F :fxxz 0.0010 -0.1338 -0.3596 -0.1818 0.1146 15 F :fyyz 0.0010 -0.1338 0.3596 -0.1818 -0.1146 16 F :fzzz 0.0145 -0.3509 0.0000 -0.3337 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7627 -0.1960 -0.5702 -2.5061 -0.0000 -0.1873 -0.0795 2 F :px -0.0001 -0.8876 0.8041 4.3073 0.0000 0.5054 3.5244 3 F :px 0.0539 1.4451 -0.4524 0.1066 -0.0000 -0.1467 -0.5923 4 F :dxz 0.0010 0.0120 -0.0062 0.0048 0.0000 -0.7300 -0.0491 5 F :dxz 0.0022 -0.0193 1.0181 -0.3808 -0.0000 0.3621 0.0335 6 F :fxxx 0.0005 0.0605 -0.0616 -0.2912 -0.1454 -0.1071 -0.5377 7 F :fxyy 0.0005 0.0605 -0.0616 -0.2912 0.4362 -0.1071 -0.5377 8 F :fxzz 0.0011 0.0609 -0.0542 -0.3264 -0.0000 0.1766 -0.6586 Orbital 8 1 F :px 0.6397 2 F :px -2.1303 3 F :px -0.1709 4 F :dxz -0.4510 5 F :dxz 0.9164 6 F :fxxx 0.3430 7 F :fxyy 0.3430 8 F :fxzz -0.3234 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7627 -0.1960 -0.5702 -2.5061 0.0000 -0.1873 -0.0795 2 F :py -0.0001 -0.8876 0.8041 4.3073 -0.0000 0.5054 3.5244 3 F :py 0.0539 1.4451 -0.4524 0.1066 -0.0000 -0.1467 -0.5923 4 F :dyz 0.0010 0.0120 -0.0062 0.0048 -0.0000 -0.7300 -0.0491 5 F :dyz 0.0022 -0.0193 1.0181 -0.3808 0.0000 0.3621 0.0335 6 F :fxxy 0.0005 0.0605 -0.0616 -0.2912 0.4362 -0.1071 -0.5377 7 F :fyyy 0.0005 0.0605 -0.0616 -0.2912 -0.1454 -0.1071 -0.5377 8 F :fyzz 0.0011 0.0609 -0.0542 -0.3264 0.0000 0.1766 -0.6586 Orbital 8 1 F :py 0.6397 2 F :py -2.1303 3 F :py -0.1709 4 F :dyz -0.4510 5 F :dyz 0.9164 6 F :fxxy 0.3430 7 F :fyyy 0.3430 8 F :fyzz -0.3234 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0022 -0.2129 -0.8016 2 F :dxy 0.7679 0.0258 0.4801 3 F :fxyz 0.0090 0.7193 -0.2292 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:08:29 2019 Host name : nazare014.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 : -199.2070202910588534 Iter. 1: Coupled cluster CC2 energy : -199.2069950094427782 Iter. 2: Coupled cluster CC2 energy : -199.2101981788057117 Iter. 3: Coupled cluster CC2 energy : -199.2104574078724681 Iter. 4: Coupled cluster CC2 energy : -199.2104161125784003 Iter. 5: Coupled cluster CC2 energy : -199.2104163327366564 Iter. 6: Coupled cluster CC2 energy : -199.2104191729657430 Iter. 7: Coupled cluster CC2 energy : -199.2104190257133496 Iter. 8: Coupled cluster CC2 energy : -199.2104190111547837 Iter. 9: Coupled cluster CC2 energy : -199.2104190108838964 CC2 energy converged to within 0.10D-07 is -199.210419010884 Final 2-norm of the CC vector function: 2.92885759D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6809809151 Total MP2 energy: -199.2070202911 Total CC2 energy: -199.2104190109 +--------------------------------------------+ ! 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. 82 Start vector guessed from diagonal ... selected element no. 89 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 1.0720638018 29.1723400094 2 1.1272338055 30.6735921765 3 1.1531587835 31.3790467120 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.138355209045841 @@ 1 2 -198.083185205363264 @@ 1 3 -198.057260227417999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1937 % Double Excitation Contribution : 2.8063 % ||T1||/||T2|| : 5.8850 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 | | -0.686199 | | 7 7 | 1 1 | 89 | | 0.686199 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.034732 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.034732 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.034796 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.034796 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.036238 | | 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | 0.034609 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.036238 | | 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.034609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2998 % Double Excitation Contribution : 3.7002 % ||T1||/||T2|| : 5.1016 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 | | 0.600219 | | 5 5 | 1 2 | 68 | | 0.301364 | | 6 6 | 1 1 | 82 | | -0.492434 | | 7 7 | 1 1 | 89 | | -0.492434 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.041829 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.044855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196265 Printed all double excitations greater than 0.038472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1425 % Double Excitation Contribution : 3.8575 % ||T1||/||T2|| : 4.9923 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 | | 0.684591 | | 2 2 | 1 1 | 40 | | -0.282025 | | 3 3 | 1 1 | 47 | | -0.282025 | | 6 6 | 1 1 | 82 | | 0.380039 | | 7 7 | 1 1 | 89 | | 0.380039 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.040665 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.040665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039281 -------------------------- 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. 82 Start vector guessed from diagonal ... selected element no. 89 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 0.9905313287 26.9537285578 2 1.0425244663 28.3685338005 3 1.1024261767 29.9985422581 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.219887682162977 @@ 1 2 -198.167894544593906 @@ 1 3 -198.107992834154231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3282 % Double Excitation Contribution (+/-): 0.3060 % / 0.3658 % ||T1||/||T2|| : 12.1592 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 | | 0.230566 | | 2 2 | 1 1 | 40 | | 0.258672 | | 3 3 | 1 1 | 47 | | 0.258672 | | 5 5 | 1 2 | 68 | | 0.212601 | | 6 6 | 1 1 | 82 | | 0.610598 | | 7 7 | 1 1 | 89 | | 0.610598 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0862 % Double Excitation Contribution (+/-): 0.2900 % / 0.6238 % ||T1||/||T2|| : 10.4131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.200892 | | 3 3 | 1 1 | 47 | | 0.200892 | | 6 6 | 1 1 | 82 | | -0.673557 | | 7 7 | 1 1 | 89 | | 0.673557 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.027054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0002 % Double Excitation Contribution (+/-): 0.3169 % / 0.6829 % ||T1||/||T2|| : 9.9507 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 | | 0.853222 | | 5 5 | 1 2 | 68 | | -0.431885 | | 5 5 | 2 2 | 69 | | 0.234100 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.025839 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.021006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019998 ******************************************************************************* -------------------------- 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 0.4326148763 11.7720496142 2 0.8903679612 24.2281446800 3 1.1015797619 29.9755101398 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.777804134576201 @@ 2 2 -198.320051049701846 @@ 2 3 -198.108839248953046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3784 % Double Excitation Contribution : 2.6216 % ||T1||/||T2|| : 6.0947 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 | | 0.945139 | | 5 6 | 2 1 | 53 | | -0.271101 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.052599 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.048715 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.037390 | | 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.032601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197361 Printed all double excitations greater than 0.032382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1599 % Double Excitation Contribution : 3.8401 % ||T1||/||T2|| : 5.0041 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 | | 0.256362 | | 5 6 | 2 1 | 53 | | 0.937268 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.048607 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.043283 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.046156 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.049090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2104 % Double Excitation Contribution : 4.7896 % ||T1||/||T2|| : 4.4586 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 | | 0.967950 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.044522 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.051671 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.059428 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.049783 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.083770 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.071277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043770 ******************************************************************************* -------------------------- 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 0.3722655819 10.1298617765 2 0.8682836446 23.6271998562 3 1.0706380054 29.1335421136 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.838153429011413 @@ 2 2 -198.342135366293462 @@ 2 3 -198.139781005525748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1583 % Double Excitation Contribution (+/-): 0.2473 % / 0.5944 % ||T1||/||T2|| : 10.8537 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 | | 0.944812 | | 5 6 | 2 1 | 53 | | -0.300799 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.024719 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.023444 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.021328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7302 % Double Excitation Contribution (+/-): 0.4110 % / 0.8588 % ||T1||/||T2|| : 8.8179 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 | | 0.283372 | | 5 6 | 2 1 | 53 | | 0.931164 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.030275 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.022830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2984 % Double Excitation Contribution (+/-): 0.5986 % / 1.1030 % ||T1||/||T2|| : 7.6005 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 | | 0.960541 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.032781 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.037242 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.028642 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.041387 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.035417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026089 ******************************************************************************* -------------------------- 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 0.4326148763 11.7720496142 2 0.8903679612 24.2281446800 3 1.1015797619 29.9755101398 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.777804134576201 @@ 3 2 -198.320051049701846 @@ 3 3 -198.108839248953046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3784 % Double Excitation Contribution : 2.6216 % ||T1||/||T2|| : 6.0947 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 | | 0.945139 | | 5 7 | 2 1 | 56 | | -0.271101 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.037390 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.052599 | | 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.032601 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.048715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197361 Printed all double excitations greater than 0.032382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1599 % Double Excitation Contribution : 3.8401 % ||T1||/||T2|| : 5.0041 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 | | 0.256362 | | 5 7 | 2 1 | 56 | | 0.937268 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.043283 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.048607 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.046156 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.049090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2104 % Double Excitation Contribution : 4.7896 % ||T1||/||T2|| : 4.4586 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 | | 0.967950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.051671 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.044522 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.083770 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.071277 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.049783 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.059428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043770 ******************************************************************************* -------------------------- 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 0.3722655819 10.1298617765 2 0.8682836446 23.6271998562 3 1.0706380054 29.1335421136 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.838153429011413 @@ 3 2 -198.342135366293462 @@ 3 3 -198.139781005525748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1583 % Double Excitation Contribution (+/-): 0.2473 % / 0.5944 % ||T1||/||T2|| : 10.8537 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 | | 0.944812 | | 5 7 | 2 1 | 56 | | -0.300799 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.024719 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.021328 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.023444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7302 % Double Excitation Contribution (+/-): 0.4110 % / 0.8588 % ||T1||/||T2|| : 8.8179 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 | | 0.283372 | | 5 7 | 2 1 | 56 | | 0.931164 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.030275 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.022830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2984 % Double Excitation Contribution (+/-): 0.5986 % / 1.1030 % ||T1||/||T2|| : 7.6005 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 | | 0.960541 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.032781 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.037242 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.041387 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.035417 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.028642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026089 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0684926680 29.0751645152 2 1.0720637250 29.1723379197 3 1.2194898244 33.1840061531 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.141926342858994 @@ 4 2 -198.138355285840333 @@ 4 3 -197.990929186438450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0910 % Double Excitation Contribution : 2.9090 % ||T1||/||T2|| : 5.7772 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 | | -0.682283 | | 7 6 | 1 1 | 30 | | 0.682286 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.035361 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.035362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8523 % Double Excitation Contribution : 3.1477 % ||T1||/||T2|| : 5.5470 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 | | 0.684995 | | 7 6 | 1 1 | 30 | | 0.684991 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.036341 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.036341 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.036175 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.036174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1498 % Double Excitation Contribution : 4.8502 % ||T1||/||T2|| : 4.4292 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 | | 0.681439 | | 3 2 | 1 1 | 10 | | 0.681394 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.061575 | | 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.052087 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.061570 | | 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.052084 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.046228 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.046229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195090 Printed all double excitations greater than 0.044046 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0425241326 28.3685247194 2 1.0695044013 29.1026951784 3 1.2080374967 32.8723724623 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.167894878318435 @@ 4 2 -198.140914609571411 @@ 4 3 -198.002381514199584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0862 % Double Excitation Contribution (+/-): 0.2900 % / 0.6238 % ||T1||/||T2|| : 10.4130 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 | | 0.200897 | | 3 2 | 1 1 | 10 | | 0.200896 | | 6 7 | 1 1 | 37 | | 0.673556 | | 7 6 | 1 1 | 30 | | 0.673556 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005401 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004795 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005036 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006651 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004766 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005401 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006651 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004766 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005035 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.004858 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004300 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005325 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004795 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005325 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004858 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | 0.004300 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004100 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006457 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004456 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.006653 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.006653 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006457 | | 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004456 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007636 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011162 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012127 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004949 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.012746 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.005130 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.004975 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.007484 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.007557 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.009205 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004918 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011162 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012127 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004949 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.007521 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.003975 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004097 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.013492 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007636 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.004975 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.007484 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007557 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009205 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004223 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.013492 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.014308 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004918 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.007521 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.003975 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | 0.004097 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.004223 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.012746 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.014308 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005130 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.008128 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012714 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007831 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004676 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.010419 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006520 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.006181 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.009263 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006543 | | 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004148 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007172 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.006181 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.009263 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.016238 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.016241 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014574 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.015923 | | 6 5 3 1 | 3 10 1 3 | 19 38 | (-) 14943 | 0.003926 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.010419 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006520 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.016237 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.016241 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014575 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.015923 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007172 | | 3 5 6 1 | 6 8 1 2 | 35 22 | (-) 14271 | 0.003926 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006543 | | 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004148 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012714 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007831 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.008128 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004676 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005569 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.005570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.003824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9069 % Double Excitation Contribution (+/-): 0.3428 % / 0.7504 % ||T1||/||T2|| : 9.5121 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 | | -0.688998 | | 7 6 | 1 1 | 30 | | 0.688999 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | -0.005578 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.007377 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004563 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | -0.004971 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | -0.007139 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | -0.004971 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005578 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.007139 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004971 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.004971 | | 7 6 5 5 | 1 1 2 2 | 45 45 | (-) 3037 | 0.004486 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005052 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004442 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.004442 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.007377 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.004563 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | -0.004442 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | 0.005052 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004442 | | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.008336 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.005082 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.005082 | | 8 5 6 6 | 1 6 1 1 | 52 57 | (+) 3860 | -0.004553 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.007090 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004864 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | -0.008765 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.008765 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | 0.007090 | | 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | -0.004864 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008303 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.012372 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012808 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005207 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014125 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.005768 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | 0.005173 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | -0.007777 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007847 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009556 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005084 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | 0.012372 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | -0.012808 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | 0.005207 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.007794 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004245 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | -0.014536 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | 0.008303 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005173 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.007777 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007847 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009556 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004365 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.014536 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017356 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | -0.005084 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | -0.007794 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | -0.004245 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.004365 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.014125 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.017356 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | -0.005768 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.010320 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.014071 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008511 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004980 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.011484 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006960 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | 0.006684 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | -0.009943 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.007014 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | -0.007653 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.006685 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.009943 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.017815 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.017894 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | 0.015804 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | -0.017168 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | -0.011484 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | 0.006960 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.017815 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.017894 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.015804 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.017168 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007654 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | -0.007014 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | -0.014071 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | 0.008511 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | -0.010320 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | -0.004980 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.008337 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.008337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.004182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.6940 % / 1.2398 % ||T1||/||T2|| : 7.1211 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 | | 0.674246 | | 3 2 | 1 1 | 10 | | 0.674247 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.030013 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.030016 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.031989 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.031986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8301665511 22.5899809810 2 0.9094727348 24.7480120161 3 0.9973619447 27.1395990724 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.380252459757514 @@ 5 2 -198.300946276049586 @@ 5 3 -198.213057066227634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0810 % Double Excitation Contribution : 2.9190 % ||T1||/||T2|| : 5.7671 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 | | 0.342157 | | 3 7 | 1 1 | 90 | | 0.342157 | | 5 1 | 1 3 | 29 | | 0.833148 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.052864 | | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.034549 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.034549 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.055331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8449 % Double Excitation Contribution : 3.1551 % ||T1||/||T2|| : 5.5403 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 | | 0.693871 | | 3 7 | 1 1 | 90 | | -0.693871 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.038692 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.038692 | | 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.036271 | | 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | 0.036271 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059138 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1815 % Double Excitation Contribution : 3.8185 % ||T1||/||T2|| : 5.0188 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 | | 0.579922 | | 3 7 | 1 1 | 90 | | 0.579922 | | 5 1 | 1 3 | 29 | | -0.477299 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.048312 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.048312 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.053487 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.043444 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.043444 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.053487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039082 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6849798992 18.6392512135 2 0.8529006827 23.2086081703 3 0.8871622987 24.1409141674 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.525439111674331 @@ 5 2 -198.357518328167544 @@ 5 3 -198.323256712151363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4102 % Double Excitation Contribution (+/-): 0.1730 % / 0.4168 % ||T1||/||T2|| : 12.9823 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 | | 0.934487 | | 5 1 | 2 3 | 30 | | -0.330965 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003564 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.004808 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008559 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.005548 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004551 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006520 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006520 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.003090 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.008693 | | 5 1 1 1 | 3 3 1 3 | 3 29 | (-) 2691 | -0.003209 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006874 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004450 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004450 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014094 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.012711 | | 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | -0.003897 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006457 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005006 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003875 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008674 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008674 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.012396 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006497 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004463 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004463 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.006119 | | 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | 0.003126 | | 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | 0.003126 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.003607 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.005854 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (+) 2732 | 0.003804 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010084 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005945 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003871 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007640 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009448 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003483 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004417 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004816 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (+) 3122 | -0.003422 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003348 | | 1 1 5 1 | 12 2 1 2 | 68 15 | (+) 1412 | 0.003625 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003331 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004292 | | 1 1 5 1 | 6 2 2 2 | 75 15 | (+) 1419 | 0.003625 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003331 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004292 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003871 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003792 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007640 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009448 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003483 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004417 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004816 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (+) 3129 | -0.003422 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003348 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004709 | | 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | 0.003508 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003835 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005991 | | 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | 0.003136 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005651 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003199 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003260 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003222 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005651 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003199 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003260 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003222 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.003086 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009117 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.003185 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004112 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003402 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004180 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003998 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003253 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003346 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009395 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012204 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003656 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.003185 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004112 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003402 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004180 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003998 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003253 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003346 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009395 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012204 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003656 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.004175 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003872 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.004665 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006590 | | 6 1 1 2 | 1 3 3 1 | 15 24 | (+) 10699 | -0.003648 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004967 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.007215 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007977 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004275 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003274 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003274 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.004175 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003872 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.004665 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006590 | | 7 1 1 3 | 1 3 3 1 | 15 27 | (+) 15527 | -0.003648 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004967 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.007215 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007977 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004275 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003274 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.003072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1022 % Double Excitation Contribution (+/-): 0.3654 % / 0.5324 % ||T1||/||T2|| : 10.5064 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 | | 0.688083 | | 3 7 | 1 1 | 90 | | 0.688083 | +-----------------------------------------------------------------------------+ | 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.019881 | | 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.019881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9429 % Double Excitation Contribution (+/-): 0.3567 % / 0.7004 % ||T1||/||T2|| : 9.6747 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 | | -0.698814 | | 3 7 | 1 1 | 90 | | 0.698814 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.023576 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.023576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020563 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7355573740 20.0155343137 2 0.7842371036 21.3401771387 3 0.9810993225 26.6970706128 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.474861636833907 @@ 6 2 -198.426181907249514 @@ 6 3 -198.229319688379661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2131 % Double Excitation Contribution : 3.7869 % ||T1||/||T2|| : 5.0405 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 | | 0.930607 | | 5 2 | 2 1 | 23 | | -0.272032 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.078117 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.050961 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.065032 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.044758 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.054385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5608 % Double Excitation Contribution : 3.4392 % ||T1||/||T2|| : 5.2987 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 | | 0.967133 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.053131 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051016 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.051517 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044561 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.038491 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.049376 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.040106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196531 Printed all double excitations greater than 0.037090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6091 % Double Excitation Contribution : 3.3909 % ||T1||/||T2|| : 5.3377 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 | | 0.966516 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.050143 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.049189 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.043309 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.050262 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.041970 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042679 | | 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.036853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036829 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6842502185 18.6193955902 2 0.7647140155 20.8089268868 3 0.9724842761 26.4626432743 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.526168792425722 @@ 6 2 -198.445704995372239 @@ 6 3 -198.237934734813905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9347 % Double Excitation Contribution (+/-): 0.2815 % / 0.7838 % ||T1||/||T2|| : 9.6368 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 | | 0.943886 | | 5 2 | 2 1 | 23 | | -0.292486 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.032796 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.030612 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.021468 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.025837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8300 % Double Excitation Contribution (+/-): 0.4057 % / 0.7644 % ||T1||/||T2|| : 9.1907 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 | | 0.983559 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.026605 | | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024860 | | 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.023362 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.026719 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.022014 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.022413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8557 % Double Excitation Contribution (+/-): 0.3720 % / 0.7723 % ||T1||/||T2|| : 9.2945 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 | | 0.976058 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.024622 | | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.024079 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.027265 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.023740 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.021507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7355573740 20.0155343137 2 0.7842371036 21.3401771387 3 0.9810993225 26.6970706128 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.474861636833907 @@ 7 2 -198.426181907249514 @@ 7 3 -198.229319688379661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2131 % Double Excitation Contribution : 3.7869 % ||T1||/||T2|| : 5.0405 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 | | 0.930607 | | 5 3 | 2 1 | 26 | | -0.272032 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.078117 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.050961 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.065032 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.044758 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.054385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5608 % Double Excitation Contribution : 3.4392 % ||T1||/||T2|| : 5.2987 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 | | 0.967133 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.053131 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051016 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.051517 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.040106 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.049376 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.038491 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196531 Printed all double excitations greater than 0.037090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6091 % Double Excitation Contribution : 3.3909 % ||T1||/||T2|| : 5.3377 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 | | 0.966516 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.050143 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.049189 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.043309 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.041970 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.050262 | | 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.036853 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036829 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6842502185 18.6193955902 2 0.7647140155 20.8089268868 3 0.9724842761 26.4626432743 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.526168792425693 @@ 7 2 -198.445704995372239 @@ 7 3 -198.237934734813905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9347 % Double Excitation Contribution (+/-): 0.2815 % / 0.7838 % ||T1||/||T2|| : 9.6368 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 | | 0.943886 | | 5 3 | 2 1 | 26 | | -0.292486 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.032796 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.030612 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.021468 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.025837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8300 % Double Excitation Contribution (+/-): 0.4057 % / 0.7644 % ||T1||/||T2|| : 9.1907 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 | | 0.983559 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.026605 | | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024860 | | 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.023362 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.026719 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.022413 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.022014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8557 % Double Excitation Contribution (+/-): 0.3720 % / 0.7723 % ||T1||/||T2|| : 9.2945 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 | | 0.976058 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.024622 | | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.024079 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.027265 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.023740 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.021507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9094728564 24.7480153241 2 0.9098134079 24.7572822031 3 1.3813394383 37.5881581792 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.300946154480954 @@ 8 2 -198.300605602935747 @@ 8 3 -197.829079572610311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8449 % Double Excitation Contribution : 3.1551 % ||T1||/||T2|| : 5.5403 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 | | 0.693810 | | 3 6 | 1 1 | 30 | | 0.693932 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.036274 | | 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.036268 | | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.038696 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.038689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9711 % Double Excitation Contribution : 3.0289 % ||T1||/||T2|| : 5.6582 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 | | 0.694001 | | 3 6 | 1 1 | 30 | | -0.693917 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | 0.036173 | | 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.036177 | | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.038557 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.038561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.034808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2162 % Double Excitation Contribution : 4.7838 % ||T1||/||T2|| : 4.4614 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 | | 0.688772 | | 7 2 | 1 1 | 10 | | 0.688821 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.051020 | | 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.051017 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.059388 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.059384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195158 Printed all double excitations greater than 0.043744 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8871640010 24.1409604898 2 0.9107578953 24.7829830120 3 1.3682831265 37.2328778633 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.323255009835776 @@ 8 2 -198.299661115556063 @@ 8 3 -197.842135884379303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9430 % Double Excitation Contribution (+/-): 0.3567 % / 0.7003 % ||T1||/||T2|| : 9.6750 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 | | 0.698818 | | 3 6 | 1 1 | 30 | | 0.698810 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.010339 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010339 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017816 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017816 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005796 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005285 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005796 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005285 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.018857 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.018857 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.008447 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.009171 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.008449 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.009173 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006296 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007933 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009606 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009606 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007933 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007898 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007898 | | 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | -0.004327 | | 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | -0.004327 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014164 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005365 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008834 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007182 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007601 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012643 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007182 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007601 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007419 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008834 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004232 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012643 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005212 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004684 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004232 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.010258 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004684 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.010258 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005212 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.007016 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.018713 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016486 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005580 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005114 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007438 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005038 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005425 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005492 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.004992 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004542 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004714 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004113 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.004833 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007082 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.004717 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.007016 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.018713 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016486 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005580 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007438 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005038 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005114 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005492 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.004992 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004542 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005425 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004113 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004833 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004714 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.004717 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006297 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007419 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011659 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014164 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.012717 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005365 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004614 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.007180 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006949 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007506 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005167 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011659 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.005328 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004477 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005930 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012586 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004614 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.007180 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006949 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007506 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004174 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012586 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.014664 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005167 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.005328 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004477 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004174 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.012717 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.014663 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.004112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8381 % Double Excitation Contribution (+/-): 0.3887 % / 0.7732 % ||T1||/||T2|| : 9.2231 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 | | 0.700643 | | 3 6 | 1 1 | 30 | | -0.700639 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.010576 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010576 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.018274 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018275 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006431 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.005969 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006432 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005971 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.019481 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.019481 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.009212 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.009992 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.009211 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.009991 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.006699 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.008169 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009930 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.009930 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.008169 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.008070 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.008070 | | 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | 0.004402 | | 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | -0.004402 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015234 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.006035 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009081 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007772 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007829 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.015086 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.007772 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.007829 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007633 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009082 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004792 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.015087 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005341 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.004702 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.004792 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.011733 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | 0.004702 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.011733 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005341 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.007185 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.019305 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016937 | | 6 7 1 5 | 1 2 2 2 | 8 46 | (-) 7196 | 0.004366 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005667 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005110 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007602 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005110 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.004594 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005589 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005065 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004594 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.004773 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.004319 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004773 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.005970 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.004315 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.007185 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.019305 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016938 | | 7 6 1 5 | 1 2 2 2 | 8 46 | (-) 11820 | -0.004366 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.005667 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.007602 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005110 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005110 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.005589 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005065 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004594 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.004594 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004319 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004773 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004773 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006700 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007633 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.011850 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015235 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.013063 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.006035 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004696 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.007301 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.007059 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007626 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005228 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011850 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.005401 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.004543 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.006018 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015203 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.004696 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.007302 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.007059 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007626 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.015204 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.015140 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005228 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.005401 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004543 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.013063 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.015140 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.004312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1628 % Double Excitation Contribution (+/-): 0.6438 % / 1.1934 % ||T1||/||T2|| : 7.3097 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 | | 0.697694 | | 7 2 | 1 1 | 10 | | 0.697622 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.028547 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.030289 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.028552 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.030294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027108 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 : -199.2104190108838964 Iter. 1: Coupled cluster CCSD energy : -199.2065334246957207 Iter. 2: Coupled cluster CCSD energy : -199.2123518167230145 Iter. 3: Coupled cluster CCSD energy : -199.2128017135200935 Iter. 4: Coupled cluster CCSD energy : -199.2128367937747555 Iter. 5: Coupled cluster CCSD energy : -199.2128470199334060 Iter. 6: Coupled cluster CCSD energy : -199.2128426758906130 Iter. 7: Coupled cluster CCSD energy : -199.2128413033326808 Iter. 8: Coupled cluster CCSD energy : -199.2128411498674723 Iter. 9: Coupled cluster CCSD energy : -199.2128411024188779 Iter. 10: Coupled cluster CCSD energy : -199.2128411000198582 CCSD energy converged to within 0.10D-07 is -199.212841100020 Final 2-norm of the CC vector function: 3.32641886D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6809809151 Total RSTAR energy: -199.2104190109 Total CCSD energy: -199.2128411000 +--------------------------------------------+ ! 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 1.0422382591 28.3607457061 2 1.0515459413 28.6140206226 3 1.0842977905 29.5052437744 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.170602840942081 @@ 1 2 -198.161295158738852 @@ 1 3 -198.128543309551901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1359 % Double Excitation Contribution : 62.8641 % ||T1||/||T2|| : 0.7686 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 | | -0.426265 | | 7 7 | 1 1 | 89 | | 0.426265 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.447805 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.275445 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.447805 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.275445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.121878 Printed all double excitations greater than 0.158574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5416 % Double Excitation Contribution : 74.4584 % ||T1||/||T2|| : 0.5857 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 | | -0.130431 | | 5 5 | 1 2 | 68 | | -0.369291 | | 6 6 | 1 1 | 82 | | 0.212867 | | 7 7 | 1 1 | 89 | | 0.212867 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.490319 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.289534 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.490319 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.289534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.101077 Printed all double excitations greater than 0.172579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4837 % Double Excitation Contribution : 16.5163 % ||T1||/||T2|| : 2.2482 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 | | -0.622559 | | 7 7 | 1 1 | 89 | | 0.622559 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.221245 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.112656 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.221245 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.112656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.182739 Printed all double excitations greater than 0.081281 -------------------------- 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 0.9890087517 26.9122971300 2 1.0433975192 28.3922907786 3 1.0994621457 29.9178868713 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.223832348303574 @@ 1 2 -198.169443580820996 @@ 1 3 -198.113378954306455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3287 % Double Excitation Contribution (+/-): 0.2889 % / 0.3824 % ||T1||/||T2|| : 12.1640 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 | | 0.233810 | | 2 2 | 1 1 | 40 | | 0.277358 | | 3 3 | 1 1 | 47 | | 0.277358 | | 5 5 | 1 2 | 68 | | 0.223149 | | 6 6 | 1 1 | 82 | | 0.599513 | | 7 7 | 1 1 | 89 | | 0.599513 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1321 % Double Excitation Contribution (+/-): 0.2142 % / 0.6537 % ||T1||/||T2|| : 10.6875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.230453 | | 3 3 | 1 1 | 47 | | 0.230453 | | 6 6 | 1 1 | 82 | | -0.664136 | | 7 7 | 1 1 | 89 | | 0.664136 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.028204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8935 % Double Excitation Contribution (+/-): 0.2470 % / 0.8595 % ||T1||/||T2|| : 9.4538 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 | | 0.812414 | | 5 5 | 1 2 | 68 | | -0.494807 | | 5 5 | 2 2 | 69 | | 0.260733 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.022657 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.026185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021038 ******************************************************************************* -------------------------- 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 0.4320748886 11.7573558025 2 0.8943199843 24.3356846999 3 1.1064640303 30.1084178441 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.780766211371969 @@ 2 2 -198.318521115702225 @@ 2 3 -198.106377069680093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8796 % Double Excitation Contribution : 3.1204 % ||T1||/||T2|| : 5.5720 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 | | 0.940599 | | 5 6 | 2 1 | 53 | | -0.277148 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.065786 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.051562 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.043229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196855 Printed all double excitations greater than 0.035329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7454 % Double Excitation Contribution : 4.2546 % ||T1||/||T2|| : 4.7438 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 | | 0.265442 | | 5 6 | 2 1 | 53 | | 0.929579 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041259 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.061637 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.047647 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.044193 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051590 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.045389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5372 % Double Excitation Contribution : 5.4628 % ||T1||/||T2|| : 4.1600 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 | | 0.961331 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.047712 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.052211 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.052452 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.105596 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.079130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046745 ******************************************************************************* -------------------------- 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 0.3699233487 10.0661263702 2 0.8708937477 23.6982243747 3 1.0742992350 29.2331692403 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.842917751302650 @@ 2 2 -198.341947352319693 @@ 2 3 -198.138541865009842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.2059 % / 0.7303 % ||T1||/||T2|| : 10.2864 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 | | 0.941634 | | 5 6 | 2 1 | 53 | | -0.308441 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.028121 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.024895 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7211 % Double Excitation Contribution (+/-): 0.3167 % / 0.9622 % ||T1||/||T2|| : 8.7860 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 | | 0.294169 | | 5 6 | 2 1 | 53 | | 0.922459 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.024519 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.026451 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.023892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2093 % Double Excitation Contribution (+/-): 0.4998 % / 1.2909 % ||T1||/||T2|| : 7.4057 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 | | 0.951605 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.029201 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.038258 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.029363 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.053434 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.040397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198201 Printed all double excitations greater than 0.026763 ******************************************************************************* -------------------------- 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 0.4320748886 11.7573558025 2 0.8943199843 24.3356846999 3 1.1064640303 30.1084178441 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.780766211371969 @@ 3 2 -198.318521115702225 @@ 3 3 -198.106377069680093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8796 % Double Excitation Contribution : 3.1204 % ||T1||/||T2|| : 5.5720 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 | | 0.940599 | | 5 7 | 2 1 | 56 | | -0.277148 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.043229 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.065786 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.051562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196855 Printed all double excitations greater than 0.035329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7454 % Double Excitation Contribution : 4.2546 % ||T1||/||T2|| : 4.7438 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 | | 0.265442 | | 5 7 | 2 1 | 56 | | 0.929579 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041259 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.047647 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.061637 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.044193 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051590 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.045389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5372 % Double Excitation Contribution : 5.4628 % ||T1||/||T2|| : 4.1600 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 | | 0.961331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.052211 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.047712 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.105596 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.079130 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.052452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046745 ******************************************************************************* -------------------------- 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 0.3699233487 10.0661263702 2 0.8708937477 23.6982243747 3 1.0742992350 29.2331692403 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.842917751302622 @@ 3 2 -198.341947352319693 @@ 3 3 -198.138541865009842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.2059 % / 0.7303 % ||T1||/||T2|| : 10.2864 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 | | 0.941634 | | 5 7 | 2 1 | 56 | | -0.308441 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.028121 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026045 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.024895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7211 % Double Excitation Contribution (+/-): 0.3167 % / 0.9622 % ||T1||/||T2|| : 8.7860 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 | | 0.294169 | | 5 7 | 2 1 | 56 | | 0.922459 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.024519 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.026451 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.023892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2093 % Double Excitation Contribution (+/-): 0.4998 % / 1.2909 % ||T1||/||T2|| : 7.4057 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 | | 0.951605 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.029201 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.038258 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.053434 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.040397 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.029363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198201 Printed all double excitations greater than 0.026763 ******************************************************************************* -------------------------- 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 1.0422376932 28.3607303085 2 1.0706191473 29.1330289600 3 1.0842973164 29.5052308754 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.170603406792736 @@ 4 2 -198.142221952710173 @@ 4 3 -198.128543783584121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8188 % Double Excitation Contribution : 74.1812 % ||T1||/||T2|| : 0.5900 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 | | -0.355428 | | 7 6 | 1 1 | 30 | | -0.355428 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.746792 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.229674 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.229674 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.219233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.101624 Printed all double excitations greater than 0.172257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9827 % Double Excitation Contribution : 3.0173 % ||T1||/||T2|| : 5.6694 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 | | -0.673635 | | 7 6 | 1 1 | 30 | | 0.673635 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | 1065 | -0.012110 | | 7 1 5 2 | 1 1 2 1 | 45 22 | 1473 | -0.010744 | | 7 1 5 2 | 1 6 2 1 | 45 27 | 1813 | -0.010744 | | 8 1 6 2 | 3 1 1 1 | 54 22 | 1482 | -0.006977 | | 8 1 6 2 | 3 6 1 1 | 54 27 | 1822 | -0.006977 | | 3 6 1 5 | 2 1 3 2 | 16 45 | 3008 | 0.012110 | | 4 6 2 5 | 3 1 1 2 | 24 45 | 3016 | -0.010744 | | 1 6 3 5 | 11 1 1 2 | 35 45 | 3027 | 0.010744 | | 8 6 6 5 | 1 1 1 2 | 52 45 | 3044 | -0.011948 | | 5 6 7 5 | 1 1 1 2 | 55 45 | 3047 | -0.011820 | | 5 6 7 5 | 12 1 1 2 | 66 45 | 3058 | 0.011820 | | 4 5 2 6 | 3 6 1 1 | 24 57 | 3832 | -0.006977 | | 1 5 3 6 | 11 6 1 1 | 35 57 | 3843 | 0.006977 | | 7 5 5 6 | 1 1 2 1 | 45 52 | 3513 | -0.011820 | | 7 5 5 6 | 1 4 2 1 | 45 55 | 3717 | 0.011948 | | 7 5 5 6 | 1 7 2 1 | 45 58 | 3921 | -0.011820 | | 8 5 6 6 | 1 1 1 1 | 52 52 | 3520 | -0.006964 | | 8 5 6 6 | 3 1 1 1 | 54 52 | 3522 | -0.007483 | | 8 5 6 6 | 1 7 1 1 | 52 58 | 3928 | -0.006964 | | 8 5 6 6 | 3 7 1 1 | 54 58 | 3930 | -0.007483 | | 5 5 7 6 | 1 4 1 1 | 55 55 | 3727 | -0.006964 | | 5 5 7 6 | 12 4 1 1 | 66 55 | 3738 | 0.006964 | | 5 5 7 6 | 1 6 1 1 | 55 57 | 3863 | -0.007483 | | 5 5 7 6 | 12 6 1 1 | 66 57 | 3874 | 0.007483 | | 3 1 2 1 | 3 11 1 3 | 12 37 | 6184 | 0.008113 | | 3 1 2 1 | 2 12 1 3 | 11 38 | 6226 | 0.010070 | | 2 1 3 1 | 3 11 1 3 | 19 37 | 6191 | 0.008113 | | 2 1 3 1 | 2 12 1 3 | 18 38 | 6233 | 0.007091 | | 7 1 6 1 | 6 8 1 2 | 35 21 | 5519 | -0.008113 | | 7 1 6 1 | 5 9 1 2 | 34 22 | 5561 | -0.007091 | | 6 1 7 1 | 6 8 1 2 | 42 21 | 5526 | -0.008113 | | 6 1 7 1 | 5 9 1 2 | 41 22 | 5568 | -0.010070 | | 4 5 1 5 | 2 13 1 1 | 2 66 | 7421 | -0.007242 | | 4 5 1 5 | 1 13 3 1 | 7 66 | 7426 | -0.026559 | | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.034027 | | 4 5 1 5 | 1 14 3 2 | 7 81 | 8071 | 0.016749 | | 4 5 1 5 | 2 14 3 2 | 8 81 | 8072 | 0.017830 | | 3 5 2 5 | 6 7 1 1 | 15 60 | 7176 | -0.007516 | | 2 5 3 5 | 6 7 1 1 | 22 60 | 7183 | 0.007516 | | 2 5 3 5 | 1 12 1 1 | 17 65 | 7393 | -0.010565 | | 2 5 3 5 | 4 14 1 2 | 20 81 | 8084 | 0.026559 | | 8 5 5 5 | 2 13 2 1 | 28 66 | 7447 | -0.018796 | | 8 5 5 5 | 3 13 2 1 | 29 66 | 7448 | -0.007890 | | 8 5 5 5 | 1 14 2 2 | 27 81 | 8091 | 0.029538 | | 8 5 5 5 | 3 14 2 2 | 29 81 | 8093 | 0.007242 | | 7 5 6 5 | 1 12 1 1 | 30 65 | 7406 | -0.016749 | | 7 5 6 5 | 2 12 1 1 | 31 65 | 7407 | -0.017830 | | 7 5 6 5 | 1 13 1 1 | 30 66 | 7449 | -0.009327 | | 7 5 6 5 | 2 13 1 1 | 31 66 | 7450 | -0.007516 | | 6 5 7 5 | 7 12 1 1 | 43 65 | 7419 | -0.029538 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.034027 | | 6 5 7 5 | 1 13 1 2 | 37 80 | 8058 | 0.010565 | | 4 6 1 6 | 2 1 2 1 | 5 82 | 8112 | 0.018796 | | 4 6 1 6 | 3 1 2 1 | 6 82 | 8113 | 0.007890 | | 4 6 1 6 | 1 1 3 1 | 7 82 | 8114 | 0.009327 | | 4 6 1 6 | 2 1 3 1 | 8 82 | 8115 | -0.007516 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.034027 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.034027 | | 8 6 2 1 | 1 1 1 2 | 22 8 | 9207 | -0.008108 | | 4 6 6 1 | 3 1 1 2 | 55 8 | 9240 | -0.007229 | | 4 6 6 1 | 1 1 1 3 | 53 15 | 9714 | -0.007264 | | 1 6 7 1 | 11 1 1 2 | 66 8 | 9251 | 0.007229 | | 7 5 1 2 | 1 4 2 1 | 8 25 | 10349 | 0.008108 | | 7 1 1 6 | 1 1 2 1 | 8 53 | 12253 | -0.007229 | | 7 1 1 6 | 1 4 3 1 | 15 56 | 12464 | 0.007264 | | 7 1 1 6 | 1 6 2 1 | 8 58 | 12593 | -0.007229 | | 4 1 6 6 | 1 1 1 1 | 53 53 | 12298 | -0.007372 | | 4 1 6 6 | 3 4 1 1 | 55 56 | 12504 | -0.007372 | | 4 1 6 6 | 1 6 1 1 | 53 58 | 12638 | -0.007372 | | 1 1 7 6 | 11 4 1 1 | 66 56 | 12515 | 0.007372 | | 8 5 1 1 | 1 8 2 2 | 4 22 | 14240 | -0.013807 | | 8 5 1 1 | 1 9 1 2 | 1 23 | 14280 | -0.024920 | | 8 5 1 1 | 2 9 1 2 | 2 23 | 14281 | 0.013824 | | 8 5 1 1 | 3 9 1 2 | 3 23 | 14282 | -0.008392 | | 8 5 1 1 | 2 9 3 2 | 8 23 | 14287 | -0.018760 | | 8 5 1 1 | 3 9 3 2 | 9 23 | 14288 | 0.011310 | | 8 5 1 1 | 3 9 1 3 | 3 37 | 14884 | 0.016708 | | 7 5 2 1 | 2 8 1 2 | 11 22 | 14247 | -0.013807 | | 7 5 2 1 | 1 9 1 2 | 10 23 | 14289 | -0.007336 | | 7 5 2 1 | 6 10 1 3 | 15 38 | 14939 | 0.012204 | | 6 5 3 1 | 3 7 1 2 | 19 21 | 14212 | -0.016708 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.034021 | | 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | 0.031692 | | 6 5 3 1 | 5 9 1 3 | 21 37 | 14902 | 0.007649 | | 6 5 3 1 | 3 10 1 3 | 19 38 | 14943 | 0.007168 | | 4 5 5 1 | 2 10 2 3 | 28 38 | 14952 | 0.018760 | | 4 5 5 1 | 3 10 2 3 | 29 38 | 14953 | -0.011310 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.034021 | | 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | -0.031692 | | 3 5 6 1 | 2 8 1 2 | 31 22 | 14267 | -0.012204 | | 3 5 6 1 | 6 8 1 2 | 35 22 | 14271 | -0.007168 | | 3 5 6 1 | 2 9 1 3 | 31 37 | 14912 | 0.013807 | | 3 5 6 1 | 1 10 1 3 | 30 38 | 14954 | 0.007336 | | 3 5 6 1 | 6 10 1 3 | 35 38 | 14959 | 0.024920 | | 3 5 6 1 | 7 10 1 3 | 36 38 | 14960 | -0.013824 | | 2 5 7 1 | 1 7 1 2 | 37 21 | 14230 | -0.007649 | | 2 5 7 1 | 2 9 1 3 | 38 37 | 14919 | 0.013807 | | 2 5 7 1 | 1 10 1 3 | 37 38 | 14961 | 0.008392 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.015324 | | 7 1 2 5 | 7 13 1 2 | 16 82 | 16832 | 0.007779 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.015324 | | 2 1 7 5 | 3 10 1 1 | 39 66 | 16167 | -0.007779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.006948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1303 % Double Excitation Contribution : 24.8697 % ||T1||/||T2|| : 1.7381 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 | | 0.590593 | | 7 6 | 1 1 | 30 | | 0.590593 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.419753 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.106865 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.106865 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.134077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.173355 Printed all double excitations greater than 0.099739 ******************************************************************************* -------------------------- 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 1.0172704925 27.6813382178 2 1.0433994596 28.3923435783 3 1.0773388133 29.3158803734 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.195570607485593 @@ 4 2 -198.169441640469756 @@ 4 3 -198.135502286704849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7251 % Double Excitation Contribution (+/-): 0.3010 % / 64.9740 % ||T1||/||T2|| : 0.7294 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 | | -0.412306 | | 7 6 | 1 1 | 30 | | 0.412306 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.712534 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.214446 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.214446 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.173678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.117856 Printed all double excitations greater than 0.161586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1321 % Double Excitation Contribution (+/-): 0.2142 % / 0.6537 % ||T1||/||T2|| : 10.6877 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 | | 0.230450 | | 3 2 | 1 1 | 10 | | 0.230450 | | 6 7 | 1 1 | 37 | | 0.664137 | | 7 6 | 1 1 | 30 | | 0.664137 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005792 | | 8 2 6 1 | 1 1 1 2 | 52 8 | (-) 528 | 0.003926 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.003985 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.004066 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005346 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.004647 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004767 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005792 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.004647 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004767 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005346 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006042 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004368 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005825 | | 3 5 1 6 | 1 4 2 1 | 8 55 | (-) 3680 | -0.003926 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.003985 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.004066 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005825 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006042 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | 0.004368 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.003996 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.003754 | | 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.003754 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005015 | | 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.004193 | | 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.004476 | | 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.003887 | | 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.004476 | | 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.003887 | | 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.004193 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005015 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.006570 | | 4 5 1 5 | 2 13 1 1 | 2 66 | (-) 7421 | 0.003762 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.009189 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012077 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.003985 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.012660 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004143 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.004759 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008490 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.006654 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.008967 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005421 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.009189 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012077 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.003985 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.009276 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004252 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014427 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.006570 | | 8 5 5 5 | 3 14 2 2 | 29 81 | (-) 8093 | 0.003762 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.004759 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008490 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.006654 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.008967 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004775 | | 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | 0.003730 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.014427 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.015543 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005421 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.009276 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | 0.004252 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.004775 | | 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | -0.003730 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.012660 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.015543 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004143 | | 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004603 | | 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004603 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.006825 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.011516 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.006807 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004479 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008072 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005163 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004136 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008075 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004302 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006128 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004136 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008075 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.014362 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.015887 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.012150 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.015283 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008072 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005163 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.014362 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.015887 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.012150 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.015283 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006128 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004302 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.011516 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.006807 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.006825 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004479 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.004767 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.004767 | | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.003753 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.003753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.003726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5106 % Double Excitation Contribution (+/-): 0.2470 % / 3.2424 % ||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 | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.667944 | | 7 6 | 1 1 | 30 | | 0.667944 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.143414 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.040507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037360 ******************************************************************************* -------------------------- 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 0.8299583503 22.5843155493 2 0.9121890065 24.8219255289 3 1.0053935664 27.3581506181 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.382882749683716 @@ 5 2 -198.300652093485382 @@ 5 3 -198.207447533600686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5262 % Double Excitation Contribution : 3.4738 % ||T1||/||T2|| : 5.2714 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 | | 0.331132 | | 3 7 | 1 1 | 90 | | 0.331132 | | 5 1 | 1 3 | 29 | | 0.836856 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.066240 | | 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.038649 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.061159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6291 % Double Excitation Contribution : 3.3709 % ||T1||/||T2|| : 5.3540 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 | | 0.692154 | | 3 7 | 1 1 | 90 | | -0.692154 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.038482 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.038482 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059479 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8935 % Double Excitation Contribution : 4.1065 % ||T1||/||T2|| : 4.8324 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 | | 0.585688 | | 3 7 | 1 1 | 90 | | 0.585688 | | 5 1 | 1 3 | 29 | | -0.455849 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.045996 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.045996 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.041685 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.051171 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040529 ******************************************************************************* -------------------------- 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 0.6770430579 18.4232787759 2 0.8532861455 23.2190971471 3 0.8891667854 24.1954590244 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.535798042093035 @@ 5 2 -198.359554954486867 @@ 5 3 -198.323674314615147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3096 % Double Excitation Contribution (+/-): 0.1510 % / 0.5393 % ||T1||/||T2|| : 11.9938 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 | | 0.930688 | | 5 1 | 2 3 | 30 | | -0.338550 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003733 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.007211 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009165 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.006934 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004022 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006735 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006735 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004490 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.003860 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | 0.003573 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010069 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006059 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005894 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005894 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013693 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010875 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004115 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006600 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004585 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003529 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008806 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008806 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014785 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008209 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004368 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004368 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.007934 | | 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | 0.003710 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004755 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006770 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003878 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003414 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009845 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007203 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005159 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007562 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009815 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003720 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003785 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004614 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003506 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004946 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004946 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005159 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004348 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007562 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009815 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003720 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003785 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004614 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003506 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004468 | | 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | 0.003331 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003707 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.009223 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005242 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003664 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003740 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005242 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003664 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003740 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009598 | | 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003459 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004645 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004104 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003852 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009559 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013424 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.004885 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.003562 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004645 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004104 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003852 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009559 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.003562 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013424 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.004885 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007843 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.005152 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003562 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008247 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006160 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004573 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003982 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004276 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005011 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006314 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008089 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005286 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004378 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004152 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004152 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007843 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.005152 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003562 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008247 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006160 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004573 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003982 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004276 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005011 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006314 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008089 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005286 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004152 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004378 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.003324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1166 % Double Excitation Contribution (+/-): 0.3092 % / 0.5742 % ||T1||/||T2|| : 10.5921 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 | | 0.686155 | | 3 7 | 1 1 | 90 | | 0.686155 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.019708 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.019708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9578 % Double Excitation Contribution (+/-): 0.2736 % / 0.7685 % ||T1||/||T2|| : 9.7444 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 | | -0.697693 | | 3 7 | 1 1 | 90 | | 0.697693 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.021679 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.021679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020417 ******************************************************************************* -------------------------- 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 0.7270880277 19.7850716760 2 0.7879334924 21.4407609940 3 0.9828367455 26.7443482982 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.485753072328578 @@ 6 2 -198.424907607603529 @@ 6 3 -198.230004354493445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9496 % Double Excitation Contribution : 6.0504 % ||T1||/||T2|| : 3.9405 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 | | 0.920163 | | 5 2 | 2 1 | 23 | | -0.280046 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.125048 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.049311 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.065673 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.079716 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.193855 Printed all double excitations greater than 0.049195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3285 % Double Excitation Contribution : 3.6715 % ||T1||/||T2|| : 5.1222 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 | | 0.968001 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.053689 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.049275 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.050401 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046001 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.056523 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.040693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1767 % Double Excitation Contribution : 3.8233 % ||T1||/||T2|| : 5.0155 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 | | 0.961705 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.047913 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.045769 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046052 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.040245 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.055956 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.042104 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039107 ******************************************************************************* -------------------------- 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 0.6794419394 18.4885556607 2 0.7681659297 20.9028582509 3 0.9729660960 26.4757542614 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.533399160645359 @@ 6 2 -198.444675170287496 @@ 6 3 -198.239875004024782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6613 % Double Excitation Contribution (+/-): 0.2178 % / 1.1209 % ||T1||/||T2|| : 8.5847 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 | | 0.939186 | | 5 2 | 2 1 | 23 | | -0.300776 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.046210 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037036 | | 5 1 1 2 | 14 10 2 1 | 28 31 | (-) 2908 | -0.023442 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025100 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.032924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8774 % Double Excitation Contribution (+/-): 0.3172 % / 0.8054 % ||T1||/||T2|| : 9.3850 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 | | 0.982090 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.027486 | | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024170 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.024864 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.024701 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.024359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.2920 % / 0.8957 % ||T1||/||T2|| : 9.1211 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 | | 0.972771 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.023717 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.022237 | | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.022516 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.024641 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.025687 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 ******************************************************************************* -------------------------- 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 0.7270880277 19.7850716760 2 0.7879334924 21.4407609940 3 0.9828367455 26.7443482982 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.485753072328578 @@ 7 2 -198.424907607603529 @@ 7 3 -198.230004354493445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9496 % Double Excitation Contribution : 6.0504 % ||T1||/||T2|| : 3.9405 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 | | 0.920163 | | 5 3 | 2 1 | 26 | | -0.280046 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.125048 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.049311 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.065673 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.079716 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.193855 Printed all double excitations greater than 0.049195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3285 % Double Excitation Contribution : 3.6715 % ||T1||/||T2|| : 5.1222 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 | | 0.968001 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.053689 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.049275 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.050401 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.040693 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.056523 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1767 % Double Excitation Contribution : 3.8233 % ||T1||/||T2|| : 5.0155 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 | | 0.961705 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.047913 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.045769 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046052 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.040245 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.042104 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.055956 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039107 ******************************************************************************* -------------------------- 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 0.6794419394 18.4885556607 2 0.7681659297 20.9028582510 3 0.9729660960 26.4757542614 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.533399160645331 @@ 7 2 -198.444675170287496 @@ 7 3 -198.239875004024753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6613 % Double Excitation Contribution (+/-): 0.2178 % / 1.1209 % ||T1||/||T2|| : 8.5847 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 | | 0.939186 | | 5 3 | 2 1 | 26 | | -0.300776 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.046210 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037036 | | 5 1 1 3 | 13 12 2 1 | 27 36 | (-) 3387 | -0.023442 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025100 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.032924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8774 % Double Excitation Contribution (+/-): 0.3172 % / 0.8054 % ||T1||/||T2|| : 9.3850 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 | | 0.982090 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.027486 | | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024170 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.024864 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.024359 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.024701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.2920 % / 0.8957 % ||T1||/||T2|| : 9.1211 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 | | 0.972771 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.023717 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.022237 | | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.022516 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.024641 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.025687 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 ******************************************************************************* -------------------------- 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 0.9121886267 24.8219151928 2 0.9122069962 24.8224150515 3 1.2131136688 33.0105021314 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.300652473329308 @@ 8 2 -198.300634103862279 @@ 8 3 -197.999727431243286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6289 % Double Excitation Contribution : 3.3711 % ||T1||/||T2|| : 5.3538 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 | | 0.692159 | | 3 6 | 1 1 | 30 | | 0.692151 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.038482 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.038483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6654 % Double Excitation Contribution : 3.3346 % ||T1||/||T2|| : 5.3841 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 | | 0.691962 | | 3 6 | 1 1 | 30 | | -0.691962 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.038607 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.038607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0753 % Double Excitation Contribution : 98.9247 % ||T1||/||T2|| : 0.1043 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 | | 0.030281 | | 3 6 | 1 1 | 30 | | -0.030281 | | 6 3 | 1 1 | 17 | | 0.065741 | | 7 2 | 1 1 | 10 | | -0.065741 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.644429 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.644429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.020740 Printed all double excitations greater than 0.198922 ******************************************************************************* -------------------------- 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 0.8891675390 24.1954795316 2 0.9130494398 24.8453391102 3 1.2173859308 33.1267562955 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.323673560990102 @@ 8 2 -198.299791660179352 @@ 8 3 -197.995455169194486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9578 % Double Excitation Contribution (+/-): 0.2736 % / 0.7685 % ||T1||/||T2|| : 9.7444 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 | | 0.697693 | | 3 6 | 1 1 | 30 | | 0.697693 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009761 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009761 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017525 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017525 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.004678 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004124 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.004678 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004124 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.019318 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.019318 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007670 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008888 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007670 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008888 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006006 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008255 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008255 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006006 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.006577 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.006577 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.011594 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004523 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.007886 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.005746 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006423 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011123 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.005746 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006423 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006515 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.007886 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011123 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005047 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007243 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007243 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005047 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005261 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004509 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.017467 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.014331 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.011860 | | 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005126 | | 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005683 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006034 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005373 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.005622 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005148 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005954 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007269 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.004806 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004673 | | 6 8 1 6 | 2 2 3 1 | 16 53 | (-) 7680 | 0.004127 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005167 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.006241 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | -0.004252 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005327 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004596 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007107 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.005290 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005261 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004509 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.017467 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.014331 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.011860 | | 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005683 | | 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005126 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006034 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.005622 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005148 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005373 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007269 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.004806 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004673 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005954 | | 7 5 1 6 | 2 5 3 1 | 16 56 | (-) 12508 | 0.004127 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006241 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | -0.004252 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005327 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005167 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004596 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.005290 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006515 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011345 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.011594 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.013391 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004523 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004332 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008049 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006247 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007213 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005832 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011345 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006635 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004745 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005031 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.013647 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004332 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008049 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006247 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007213 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004726 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.013647 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.016593 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005832 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006635 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004745 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004726 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.013391 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.016593 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.004083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8705 % Double Excitation Contribution (+/-): 0.3052 % / 0.8243 % ||T1||/||T2|| : 9.3560 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 | | 0.699673 | | 3 6 | 1 1 | 30 | | -0.699673 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.009710 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009710 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.017695 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017695 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.005291 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.004848 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005291 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004848 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.019526 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.019526 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.008338 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.009917 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.008338 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.009917 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006208 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008654 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008654 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006208 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007116 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007116 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.012480 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005243 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.008039 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006298 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006330 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.014043 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.006298 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006330 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006664 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008039 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004538 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.014043 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005193 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.004538 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008470 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.008470 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005193 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.005098 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | 0.004519 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.017571 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.014318 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.005996 | | 6 7 1 5 | 1 2 2 2 | 8 46 | (-) 7196 | 0.004295 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006302 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005439 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.005719 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005439 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.004916 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007885 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005048 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004916 | | 6 8 1 6 | 2 2 3 1 | 16 53 | (-) 7680 | -0.004271 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005360 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.005559 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005360 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.010211 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.007011 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.007218 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.006731 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.005738 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.006250 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005098 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004519 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.017571 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.014318 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.005996 | | 7 6 1 5 | 1 2 2 2 | 8 46 | (-) 11820 | -0.004295 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006302 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.005719 | | 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 | -0.007885 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005048 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004916 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.004916 | | 7 5 1 6 | 2 5 3 1 | 16 56 | (-) 12508 | 0.004271 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.005559 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005360 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005360 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007011 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.006250 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.006731 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.006664 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.011308 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.012480 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.013562 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005243 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008260 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006154 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007120 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005909 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011308 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.006690 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.004828 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005109 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.016881 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.008260 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006154 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007120 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004837 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.016881 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.017124 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005909 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006690 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004828 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004837 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.013562 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.017124 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.004251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8636 % Double Excitation Contribution (+/-): 0.3157 % / 94.8207 % ||T1||/||T2|| : 0.2261 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 | | 0.045454 | | 3 6 | 1 1 | 30 | | 0.045454 | | 6 3 | 1 1 | 17 | | 0.146926 | | 7 2 | 1 1 | 10 | | 0.146926 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.630976 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.630976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9185 Printed all single excitations greater than 0.044107 Printed all double excitations greater than 0.195076 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 : -199.2128411000198582 Iter. 1: Coupled cluster CC3 energy : -199.2258154688201159 Iter. 2: Coupled cluster CC3 energy : -199.2254136990190148 Iter. 3: Coupled cluster CC3 energy : -199.2257006702397746 Iter. 4: Coupled cluster CC3 energy : -199.2257163072998196 Iter. 5: Coupled cluster CC3 energy : -199.2257082670542161 Iter. 6: Coupled cluster CC3 energy : -199.2257081689789402 Iter. 7: Coupled cluster CC3 energy : -199.2257083477205128 Iter. 8: Coupled cluster CC3 energy : -199.2257081905122789 Iter. 9: Coupled cluster CC3 energy : -199.2257082157522063 Iter. 10: Coupled cluster CC3 energy : -199.2257082093195208 CC3 energy converged to within 0.10D-07 is -199.225708209320 Final 2-norm of the CC vector function: 2.29223990D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6809809151 Total RSTAR energy: -199.2128411000 Total CC3 energy: -199.2257082093 +--------------------------------------------+ ! 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= 1.084298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8756690060 23.8281657635 2 0.8967388337 24.4015049389 3 1.0765036921 29.2931555683 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.350039203301179 @@ 1 2 -198.328969375652349 @@ 1 3 -198.149204517251547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5029 % Double Excitation Contribution : 98.4971 % ||T1||/||T2|| : 0.1235 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 | | -0.085352 | | 7 7 | 1 1 | 89 | | 0.085352 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.579590 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.344133 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.579590 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.344133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.024518 Printed all double excitations greater than 0.198491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9841 % Double Excitation Contribution : 95.0159 % ||T1||/||T2|| : 0.2290 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 | | -0.184830 | | 5 5 | 2 2 | 69 | | 0.047226 | | 6 6 | 1 1 | 82 | | 0.077001 | | 7 7 | 1 1 | 89 | | 0.077001 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.562130 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.333225 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.562130 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.333225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.044650 Printed all double excitations greater than 0.194952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0340 % Double Excitation Contribution : 3.9660 % ||T1||/||T2|| : 4.9208 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 | | -0.673026 | | 7 7 | 1 1 | 89 | | 0.673026 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.044424 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.044424 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.042878 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042878 | | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.046199 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.046199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039830 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= 1.076504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875922 23.835046 2 0.896967 24.407723 3 1.076501 29.293085 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.149207109202848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5070 % Double Excitation Contribution : 98.4930 % ||T1||/||T2|| : 0.1237 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 | | -0.085474 | | 7 7 | 1 1 | 89 | | 0.085474 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.579524 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.344169 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.579524 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.344169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.024552 Printed all double excitations greater than 0.198487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9894 % Double Excitation Contribution : 95.0106 % ||T1||/||T2|| : 0.2292 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 | | -0.184914 | | 5 5 | 2 2 | 69 | | 0.047250 | | 6 6 | 1 1 | 82 | | 0.077058 | | 7 7 | 1 1 | 89 | | 0.077058 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.562061 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.333262 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.562061 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.333262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.044674 Printed all double excitations greater than 0.194947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0341 % Double Excitation Contribution : 3.9659 % ||T1||/||T2|| : 4.9209 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 | | -0.673028 | | 7 7 | 1 1 | 89 | | 0.673028 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.044417 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.044417 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.042867 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042867 | | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.046239 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.046239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039829 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.896967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881476 23.986176 2 0.901969 24.543831 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.901969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881328 23.982150 2 0.901835 24.540165 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.901835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881332 23.982250 2 0.901838 24.540254 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.323870432934086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6041 % Double Excitation Contribution : 98.3959 % ||T1||/||T2|| : 0.1277 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 | | -0.088259 | | 7 7 | 1 1 | 89 | | 0.088259 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.578055 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.344914 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.578055 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.344914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.025331 Printed all double excitations greater than 0.198389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1599 % Double Excitation Contribution : 94.8401 % ||T1||/||T2|| : 0.2333 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 | | -0.187480 | | 5 5 | 2 2 | 69 | | 0.047838 | | 6 6 | 1 1 | 82 | | 0.079042 | | 7 7 | 1 1 | 89 | | 0.079042 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.560616 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.333693 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.560616 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.333693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.045431 Printed all double excitations greater than 0.194772 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.881332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881935 23.998669 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.881935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881918 23.998222 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.343789738787933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6107 % Double Excitation Contribution : 98.3893 % ||T1||/||T2|| : 0.1279 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 | | -0.088445 | | 7 7 | 1 1 | 89 | | 0.088445 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.577922 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.344979 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.577922 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.344979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.025383 Printed all double excitations greater than 0.198383 -------------------------- 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= 1.099462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9910345642 26.9674222913 2 1.0447697876 28.4296321004 3 1.0981343704 29.8817562676 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.234673645139594 @@ 1 2 -198.180938421753609 @@ 1 3 -198.127573838901952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1993 % Double Excitation Contribution (+/-): 0.3503 % / 0.4504 % ||T1||/||T2|| : 11.1304 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 | | 0.236080 | | 2 2 | 1 1 | 40 | | 0.278345 | | 3 3 | 1 1 | 47 | | 0.278345 | | 5 5 | 1 2 | 68 | | 0.225801 | | 6 6 | 1 1 | 82 | | 0.597662 | | 7 7 | 1 1 | 89 | | 0.597662 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.023694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9554 % Double Excitation Contribution (+/-): 0.2604 % / 0.7842 % ||T1||/||T2|| : 9.7330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.232205 | | 3 3 | 1 1 | 47 | | 0.232205 | | 6 6 | 1 1 | 82 | | -0.662845 | | 7 7 | 1 1 | 89 | | 0.662845 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.032303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6235 % Double Excitation Contribution (+/-): 0.3002 % / 1.0764 % ||T1||/||T2|| : 8.4644 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 | | 0.797147 | | 5 5 | 1 2 | 68 | | -0.515027 | | 5 5 | 2 2 | 69 | | 0.266478 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.025351 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.029800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023465 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= 1.098134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.991032 26.967362 2 1.044767 28.429561 3 1.098133 29.881714 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.127575396368911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1993 % Double Excitation Contribution (+/-): 0.3503 % / 0.4504 % ||T1||/||T2|| : 11.1304 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 | | 0.236081 | | 2 2 | 1 1 | 40 | | 0.278345 | | 3 3 | 1 1 | 47 | | 0.278345 | | 5 5 | 1 2 | 68 | | 0.225800 | | 6 6 | 1 1 | 82 | | 0.597662 | | 7 7 | 1 1 | 89 | | 0.597662 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.023694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9554 % Double Excitation Contribution (+/-): 0.2604 % / 0.7842 % ||T1||/||T2|| : 9.7330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.232205 | | 3 3 | 1 1 | 47 | | 0.232205 | | 6 6 | 1 1 | 82 | | -0.662845 | | 7 7 | 1 1 | 89 | | 0.662845 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.032303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6235 % Double Excitation Contribution (+/-): 0.3002 % / 1.0764 % ||T1||/||T2|| : 8.4644 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 | | 0.797147 | | 5 5 | 1 2 | 68 | | -0.515028 | | 5 5 | 2 2 | 69 | | 0.266478 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.025351 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.029800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023465 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= 1.044767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990987 26.966118 2 1.044727 28.428455 Converged root to diff. 0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.180981668335022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2007 % Double Excitation Contribution (+/-): 0.3495 % / 0.4497 % ||T1||/||T2|| : 11.1406 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 | | 0.236082 | | 2 2 | 1 1 | 40 | | 0.278306 | | 3 3 | 1 1 | 47 | | 0.278306 | | 5 5 | 1 2 | 68 | | 0.225793 | | 6 6 | 1 1 | 82 | | 0.597687 | | 7 7 | 1 1 | 89 | | 0.597687 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.023655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9576 % Double Excitation Contribution (+/-): 0.2598 % / 0.7826 % ||T1||/||T2|| : 9.7433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.232149 | | 3 3 | 1 1 | 47 | | 0.232149 | | 6 6 | 1 1 | 82 | | -0.662873 | | 7 7 | 1 1 | 89 | | 0.662873 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.032251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020420 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.990987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990944 26.964961 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.234764111887614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2024 % Double Excitation Contribution (+/-): 0.3486 % / 0.4490 % ||T1||/||T2|| : 11.1524 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 | | 0.236076 | | 2 2 | 1 1 | 40 | | 0.278272 | | 3 3 | 1 1 | 47 | | 0.278272 | | 5 5 | 1 2 | 68 | | 0.225779 | | 6 6 | 1 1 | 82 | | 0.597713 | | 7 7 | 1 1 | 89 | | 0.597713 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.023606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017862 ******************************************************************************* -------------------------- 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= 1.106464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4312657704 11.7353385739 2 0.8933160797 24.3083670655 3 1.1044795090 30.0544162710 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.794442438959862 @@ 2 2 -198.332392129623912 @@ 2 3 -198.121228700333774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3366 % Double Excitation Contribution : 3.6634 % ||T1||/||T2|| : 5.1281 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 | | 0.937021 | | 5 6 | 2 1 | 53 | | -0.279408 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.075747 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057650 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.045712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4353 % Double Excitation Contribution : 5.5647 % ||T1||/||T2|| : 4.1195 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 | | 0.268709 | | 5 6 | 2 1 | 53 | | 0.921572 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048808 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.076102 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.060542 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.051311 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056922 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.054009 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.051442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3942 % Double Excitation Contribution : 7.6058 % ||T1||/||T2|| : 3.4854 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 | | 0.951895 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060298 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.063797 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.139174 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.094199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055157 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= 1.104480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431266 11.735357 2 0.893314 24.308302 3 1.104476 30.054315 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.121232425228811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3366 % Double Excitation Contribution : 3.6634 % ||T1||/||T2|| : 5.1281 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 | | 0.937022 | | 5 6 | 2 1 | 53 | | -0.279404 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.075747 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057650 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.045712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4353 % Double Excitation Contribution : 5.5647 % ||T1||/||T2|| : 4.1195 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 | | 0.268700 | | 5 6 | 2 1 | 53 | | 0.921575 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048808 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.076102 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.060542 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.051311 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056922 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.054009 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.051443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3942 % Double Excitation Contribution : 7.6058 % ||T1||/||T2|| : 3.4854 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 | | 0.951896 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060298 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.063797 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.139173 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.094199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055157 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= 0.893314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431398 11.738937 2 0.893253 24.306646 Converged root to diff. 0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.332455364841991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3581 % Double Excitation Contribution : 3.6419 % ||T1||/||T2|| : 5.1437 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 | | 0.937246 | | 5 6 | 2 1 | 53 | | -0.279048 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.075390 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057451 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.045640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5127 % Double Excitation Contribution : 5.4873 % ||T1||/||T2|| : 4.1502 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 | | 0.268083 | | 5 6 | 2 1 | 53 | | 0.922200 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048390 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075213 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.059711 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.051031 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056745 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.053573 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.050854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194435 Printed all double excitations greater than 0.046850 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431676 11.746496 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431676 11.746493 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 -198.794032518156712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3987 % Double Excitation Contribution : 3.6013 % ||T1||/||T2|| : 5.1738 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 | | 0.937658 | | 5 6 | 2 1 | 53 | | -0.278419 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.074699 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057061 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.045503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037954 ******************************************************************************* -------------------------- 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= 1.074299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3695110573 10.0549073509 2 0.8704028834 23.6848672776 3 1.0728364846 29.1933657772 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.856197151988596 @@ 2 2 -198.355305325922842 @@ 2 3 -198.152871724708234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8991 % Double Excitation Contribution (+/-): 0.2358 % / 0.8652 % ||T1||/||T2|| : 9.4781 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 | | 0.939692 | | 5 6 | 2 1 | 53 | | -0.311554 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.032587 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027723 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3160 % Double Excitation Contribution (+/-): 0.4173 % / 1.2667 % ||T1||/||T2|| : 7.6407 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 | | 0.299571 | | 5 6 | 2 1 | 53 | | 0.918288 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.031195 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026317 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.030352 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.027607 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4562 % Double Excitation Contribution (+/-): 0.7125 % / 1.8313 % ||T1||/||T2|| : 6.1897 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 | | 0.950594 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.034314 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.049580 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.036619 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.070202 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.048149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031898 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= 1.072836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369510 10.054891 2 0.870399 23.684751 3 1.072830 29.193202 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.152877736649259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8991 % Double Excitation Contribution (+/-): 0.2358 % / 0.8652 % ||T1||/||T2|| : 9.4781 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 | | 0.939693 | | 5 6 | 2 1 | 53 | | -0.311550 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.032587 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027723 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3159 % Double Excitation Contribution (+/-): 0.4173 % / 1.2667 % ||T1||/||T2|| : 7.6407 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 | | 0.299565 | | 5 6 | 2 1 | 53 | | 0.918291 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.031195 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026317 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.030352 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.027607 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4562 % Double Excitation Contribution (+/-): 0.7125 % / 1.8313 % ||T1||/||T2|| : 6.1897 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 | | 0.950596 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.034314 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.049580 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.036619 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.070201 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.048149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031898 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= 0.870399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369630 10.058142 2 0.870313 23.682419 Converged root to diff. 0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.355395310765687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9057 % Double Excitation Contribution (+/-): 0.2346 % / 0.8597 % ||T1||/||T2|| : 9.5070 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 | | 0.939850 | | 5 6 | 2 1 | 53 | | -0.311193 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.032421 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027632 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3385 % Double Excitation Contribution (+/-): 0.4116 % / 1.2500 % ||T1||/||T2|| : 7.6932 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 | | 0.298925 | | 5 6 | 2 1 | 53 | | 0.918682 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.030795 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026082 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.030166 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.027460 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.025957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025780 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369921 10.066071 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369921 10.066073 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 -198.855786823480230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9200 % Double Excitation Contribution (+/-): 0.2321 % / 0.8479 % ||T1||/||T2|| : 9.5705 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 | | 0.940163 | | 5 6 | 2 1 | 53 | | -0.310507 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.032039 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027427 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.028750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020784 ******************************************************************************* -------------------------- 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= 1.106464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4312657704 11.7353385739 2 0.8933160797 24.3083670655 3 1.1044795090 30.0544162710 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.794442438959862 @@ 3 2 -198.332392129623912 @@ 3 3 -198.121228700333774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3366 % Double Excitation Contribution : 3.6634 % ||T1||/||T2|| : 5.1281 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 | | 0.937021 | | 5 7 | 2 1 | 56 | | -0.279408 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.045712 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.075747 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4353 % Double Excitation Contribution : 5.5647 % ||T1||/||T2|| : 4.1195 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 | | 0.268709 | | 5 7 | 2 1 | 56 | | 0.921572 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048808 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.060542 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.076102 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.051311 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056922 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.051442 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.054009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3942 % Double Excitation Contribution : 7.6058 % ||T1||/||T2|| : 3.4854 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 | | 0.951895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060298 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.139174 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.094199 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.063797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055157 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= 1.104480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431266 11.735357 2 0.893314 24.308302 3 1.104476 30.054315 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.121232425228811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3366 % Double Excitation Contribution : 3.6634 % ||T1||/||T2|| : 5.1281 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 | | 0.937022 | | 5 7 | 2 1 | 56 | | -0.279404 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.045712 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.075747 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4353 % Double Excitation Contribution : 5.5647 % ||T1||/||T2|| : 4.1195 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 | | 0.268700 | | 5 7 | 2 1 | 56 | | 0.921575 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048808 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.060542 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.076102 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.051311 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056922 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.051443 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.054009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3942 % Double Excitation Contribution : 7.6058 % ||T1||/||T2|| : 3.4854 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 | | 0.951896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060298 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.139173 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.094199 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.063797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055157 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= 0.893314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431398 11.738937 2 0.893253 24.306646 Converged root to diff. 0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.332455364842019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3581 % Double Excitation Contribution : 3.6419 % ||T1||/||T2|| : 5.1437 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 | | 0.937246 | | 5 7 | 2 1 | 56 | | -0.279048 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.045640 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.075390 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5127 % Double Excitation Contribution : 5.4873 % ||T1||/||T2|| : 4.1502 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 | | 0.268083 | | 5 7 | 2 1 | 56 | | 0.922200 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048390 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.059711 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075213 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.051031 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056745 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.050854 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.053573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194435 Printed all double excitations greater than 0.046850 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431676 11.746496 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431676 11.746493 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 -198.794032518156712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3987 % Double Excitation Contribution : 3.6013 % ||T1||/||T2|| : 5.1738 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 | | 0.937658 | | 5 7 | 2 1 | 56 | | -0.278419 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.045503 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.074699 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037954 ******************************************************************************* -------------------------- 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= 1.074299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3695110573 10.0549073509 2 0.8704028834 23.6848672776 3 1.0728364846 29.1933657772 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.856197151988624 @@ 3 2 -198.355305325922842 @@ 3 3 -198.152871724708234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8991 % Double Excitation Contribution (+/-): 0.2358 % / 0.8652 % ||T1||/||T2|| : 9.4781 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 | | 0.939692 | | 5 7 | 2 1 | 56 | | -0.311554 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.032587 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029194 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3160 % Double Excitation Contribution (+/-): 0.4173 % / 1.2667 % ||T1||/||T2|| : 7.6407 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 | | 0.299571 | | 5 7 | 2 1 | 56 | | 0.918288 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026317 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.031195 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.030352 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.027607 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4562 % Double Excitation Contribution (+/-): 0.7125 % / 1.8313 % ||T1||/||T2|| : 6.1897 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 | | 0.950594 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.034314 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.049580 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.070202 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.048149 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.036619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031898 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= 1.072836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369510 10.054891 2 0.870399 23.684751 3 1.072830 29.193202 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.152877736649259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8991 % Double Excitation Contribution (+/-): 0.2358 % / 0.8652 % ||T1||/||T2|| : 9.4781 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 | | 0.939693 | | 5 7 | 2 1 | 56 | | -0.311550 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.032587 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029194 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3159 % Double Excitation Contribution (+/-): 0.4173 % / 1.2667 % ||T1||/||T2|| : 7.6407 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 | | 0.299565 | | 5 7 | 2 1 | 56 | | 0.918291 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026317 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.031195 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.030352 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.027607 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4562 % Double Excitation Contribution (+/-): 0.7125 % / 1.8313 % ||T1||/||T2|| : 6.1897 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 | | 0.950596 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.034314 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.049580 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.070201 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.048149 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.036619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031898 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= 0.870399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369630 10.058142 2 0.870313 23.682419 Converged root to diff. 0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.355395310765715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9057 % Double Excitation Contribution (+/-): 0.2346 % / 0.8597 % ||T1||/||T2|| : 9.5070 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 | | 0.939850 | | 5 7 | 2 1 | 56 | | -0.311193 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.032421 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029056 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3385 % Double Excitation Contribution (+/-): 0.4116 % / 1.2500 % ||T1||/||T2|| : 7.6932 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 | | 0.298925 | | 5 7 | 2 1 | 56 | | 0.918682 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026082 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.030795 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.030166 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.027460 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.025957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025780 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369921 10.066071 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369921 10.066073 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 -198.855786823480258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9200 % Double Excitation Contribution (+/-): 0.2321 % / 0.8479 % ||T1||/||T2|| : 9.5705 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 | | 0.940163 | | 5 7 | 2 1 | 56 | | -0.310507 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.032039 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.028750 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020784 ******************************************************************************* -------------------------- 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= 1.084297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8756696471 23.8281832077 2 1.0717555133 29.1639510528 3 1.0765039574 29.2931627895 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.350038562238893 @@ 4 2 -198.153952695971924 @@ 4 3 -198.149204251877904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8793 % Double Excitation Contribution : 99.1207 % ||T1||/||T2|| : 0.0942 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 | | -0.065285 | | 7 6 | 1 1 | 30 | | -0.065285 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.886641 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.263224 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.263224 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.203406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.018754 Printed all double excitations greater than 0.199119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3797 % Double Excitation Contribution : 3.6203 % ||T1||/||T2|| : 5.1597 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 | | -0.671227 | | 7 6 | 1 1 | 30 | | 0.671227 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.038720 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.038720 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.038720 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.038720 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.038729 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.038729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1252 % Double Excitation Contribution : 4.8748 % ||T1||/||T2|| : 4.4174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.669834 | | 7 6 | 1 1 | 30 | | 0.669834 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.091961 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.045269 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044158 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= 1.076504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875921 23.835033 2 1.071750 29.163797 3 1.076502 29.293099 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.149206607901249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8818 % Double Excitation Contribution : 99.1182 % ||T1||/||T2|| : 0.0943 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 | | -0.065380 | | 7 6 | 1 1 | 30 | | -0.065380 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.886569 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.263259 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.263259 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.203538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.018780 Printed all double excitations greater than 0.199116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3808 % Double Excitation Contribution : 3.6192 % ||T1||/||T2|| : 5.1605 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 | | -0.671235 | | 7 6 | 1 1 | 30 | | 0.671235 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.038710 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.038710 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.038710 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.038710 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.038721 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.038721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1245 % Double Excitation Contribution : 4.8755 % ||T1||/||T2|| : 4.4171 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 | | 0.669833 | | 7 6 | 1 1 | 30 | | 0.669833 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.092049 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.045258 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044161 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= 1.071750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.876075 23.839201 2 1.071744 29.163631 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.153964467135950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8827 % Double Excitation Contribution : 99.1173 % ||T1||/||T2|| : 0.0944 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 | | -0.065415 | | 7 6 | 1 1 | 30 | | -0.065415 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.886524 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.263281 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.263281 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.203630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.018790 Printed all double excitations greater than 0.199115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3808 % Double Excitation Contribution : 3.6192 % ||T1||/||T2|| : 5.1605 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 | | -0.671235 | | 7 6 | 1 1 | 30 | | 0.671235 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.038710 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.038710 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.038710 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.038710 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.038721 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.038721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038048 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.876075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.882090 24.002888 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.882090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881913 23.998071 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.881913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881918 23.998213 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.343790091707717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9465 % Double Excitation Contribution : 99.0535 % ||T1||/||T2|| : 0.0978 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 | | -0.067801 | | 7 6 | 1 1 | 30 | | -0.067801 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.884782 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.264094 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.264094 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.206745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.019458 Printed all double excitations greater than 0.199051 ******************************************************************************* -------------------------- 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= 1.077339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8394680454 22.8430875163 2 1.0447514890 28.4291341701 3 1.0735214176 29.2120037524 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.386240163884025 @@ 4 2 -198.180956720358353 @@ 4 3 -198.152186791702604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5603 % Double Excitation Contribution (+/-): 0.2965 % / 97.1432 % ||T1||/||T2|| : 0.1621 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 | | -0.111013 | | 7 6 | 1 1 | 30 | | 0.111013 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.889994 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.260329 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.260329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.032002 Printed all double excitations greater than 0.197423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9564 % Double Excitation Contribution (+/-): 0.2601 % / 0.7835 % ||T1||/||T2|| : 9.7376 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 | | 0.232182 | | 3 2 | 1 1 | 10 | | 0.232182 | | 6 7 | 1 1 | 37 | | 0.662857 | | 7 6 | 1 1 | 30 | | 0.662857 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006099 | | 8 2 6 1 | 1 1 1 2 | 52 8 | (-) 528 | 0.004319 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005465 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.005275 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005658 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005135 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005066 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006099 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005135 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005066 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005658 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006861 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004604 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006131 | | 3 5 1 6 | 1 4 2 1 | 8 55 | (-) 3680 | -0.004319 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005465 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.005275 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006131 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006861 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | 0.004604 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004294 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005337 | | 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.004288 | | 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.004561 | | 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.004132 | | 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.004561 | | 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.004132 | | 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.004288 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005337 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.006862 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010881 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013723 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014554 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004148 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005560 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009684 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.007309 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.009905 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005801 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010881 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013723 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010159 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004685 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016232 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.006862 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005560 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009684 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007309 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009905 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005039 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016232 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017723 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005801 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010159 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | 0.004685 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005039 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014554 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.017723 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004148 | | 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004923 | | 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004923 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004095 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007321 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012923 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007199 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004509 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009155 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005476 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004395 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008555 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004692 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006581 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004395 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008555 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.016333 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.017982 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013344 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016698 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009155 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005476 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.016333 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.017982 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013344 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016698 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006581 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004692 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012923 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007199 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007321 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004509 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.006303 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.006303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.004086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5515 % Double Excitation Contribution (+/-): 0.3143 % / 1.1343 % ||T1||/||T2|| : 8.2483 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 | | -0.677525 | | 7 6 | 1 1 | 30 | | 0.677525 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.041534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024071 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= 1.073521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839603 22.846756 2 1.044744 28.428932 3 1.073514 29.211808 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.152193970966380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5637 % Double Excitation Contribution (+/-): 0.2965 % / 97.1398 % ||T1||/||T2|| : 0.1622 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 | | -0.111088 | | 7 6 | 1 1 | 30 | | 0.111088 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.889958 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.260339 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.260339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.032023 Printed all double excitations greater than 0.197420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9564 % Double Excitation Contribution (+/-): 0.2601 % / 0.7835 % ||T1||/||T2|| : 9.7376 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 | | 0.232182 | | 3 2 | 1 1 | 10 | | 0.232182 | | 6 7 | 1 1 | 37 | | 0.662857 | | 7 6 | 1 1 | 30 | | 0.662857 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006099 | | 8 2 6 1 | 1 1 1 2 | 52 8 | (-) 528 | 0.004319 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005465 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.005275 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005658 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005135 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005066 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006099 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005135 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005066 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005658 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006861 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004604 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006131 | | 3 5 1 6 | 1 4 2 1 | 8 55 | (-) 3680 | -0.004319 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005465 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.005275 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006131 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006861 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | 0.004604 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004294 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005337 | | 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.004288 | | 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.004561 | | 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.004132 | | 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.004561 | | 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.004132 | | 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.004288 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005337 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.006862 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010881 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013723 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014554 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004148 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005560 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009684 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.007309 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.009905 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005801 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010881 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013723 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010159 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004685 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016232 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.006862 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005560 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009684 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007309 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009905 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005039 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016232 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017723 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005801 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010159 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | 0.004685 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005039 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014554 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.017723 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004148 | | 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004923 | | 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004923 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004095 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007321 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012923 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007199 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004509 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009155 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005476 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004395 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008555 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004692 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006581 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004395 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008555 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.016333 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.017982 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013344 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016698 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009155 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005476 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.016333 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.017982 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013344 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016698 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006581 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004692 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012923 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007199 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007321 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004509 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.006303 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.006303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.004086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5513 % Double Excitation Contribution (+/-): 0.3143 % / 1.1345 % ||T1||/||T2|| : 8.2478 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 | | -0.677525 | | 7 6 | 1 1 | 30 | | 0.677525 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.041555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024073 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= 1.044744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840612 22.874216 2 1.044726 28.428445 Converged root to diff. 0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.180982039569955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5904 % Double Excitation Contribution (+/-): 0.2963 % / 97.1133 % ||T1||/||T2|| : 0.1631 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 | | -0.111686 | | 7 6 | 1 1 | 30 | | 0.111686 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.889591 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.260492 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.260492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.032190 Printed all double excitations greater than 0.197393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9577 % Double Excitation Contribution (+/-): 0.2598 % / 0.7825 % ||T1||/||T2|| : 9.7437 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 | | 0.232148 | | 3 2 | 1 1 | 10 | | 0.232148 | | 6 7 | 1 1 | 37 | | 0.662874 | | 7 6 | 1 1 | 30 | | 0.662874 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006097 | | 8 2 6 1 | 1 1 1 2 | 52 8 | (-) 528 | 0.004318 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005457 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.005267 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005656 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005131 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005064 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006097 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005131 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005064 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005656 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006858 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004602 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006129 | | 3 5 1 6 | 1 4 2 1 | 8 55 | (-) 3680 | -0.004318 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005457 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.005267 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006129 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006858 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | 0.004602 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004292 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005333 | | 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.004287 | | 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.004559 | | 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.004131 | | 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.004559 | | 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.004131 | | 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.004287 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005333 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.006860 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010865 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013708 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004086 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014538 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004147 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005553 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009675 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.007302 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.009897 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005798 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010865 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013708 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004086 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010157 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004680 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016217 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.006860 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005553 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009675 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007302 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009897 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005038 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016217 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017707 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005798 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010157 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | 0.004680 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005038 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014538 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.017707 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004147 | | 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004920 | | 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004920 | | 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004093 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007316 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012912 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007195 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004510 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009145 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005472 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004393 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008551 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004688 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006576 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004393 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008551 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.016320 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.017971 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013337 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016691 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009145 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005472 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.016320 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.017971 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013337 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016691 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006576 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004688 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012912 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007195 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007316 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004510 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.006294 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.006294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.004084 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.840612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847379 23.058350 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.847379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847167 23.052586 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.847167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847173 23.052763 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.378534736736640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7765 % Double Excitation Contribution (+/-): 0.2952 % / 96.9284 % ||T1||/||T2|| : 0.1690 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 | | -0.115757 | | 7 6 | 1 1 | 30 | | 0.115757 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.887272 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.261351 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.261351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.033326 Printed all double excitations greater than 0.197204 ******************************************************************************* -------------------------- 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= 1.005394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8285029712 22.5447126680 2 0.9131080929 24.8469351406 3 1.0036290486 27.3101356444 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.397205238135655 @@ 5 2 -198.312600116437693 @@ 5 3 -198.222079160766810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8944 % Double Excitation Contribution : 4.1056 % ||T1||/||T2|| : 4.8329 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 | | 0.311602 | | 3 7 | 1 1 | 90 | | 0.311602 | | 5 1 | 1 3 | 29 | | 0.847999 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.075959 | | 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.043666 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.068741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8093 % Double Excitation Contribution : 4.1907 % ||T1||/||T2|| : 4.7815 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 | | 0.689079 | | 3 7 | 1 1 | 90 | | -0.689079 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.044193 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.044193 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.066752 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.066752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5276 % Double Excitation Contribution : 5.4724 % ||T1||/||T2|| : 4.1561 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 | | 0.585614 | | 3 7 | 1 1 | 90 | | 0.585614 | | 5 1 | 1 3 | 29 | | -0.444786 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.052898 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.052898 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059050 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.194451 Printed all double excitations greater than 0.046787 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= 1.003629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.828504 22.544736 2 0.913106 24.846870 3 1.003626 27.310063 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.222081812645769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8944 % Double Excitation Contribution : 4.1056 % ||T1||/||T2|| : 4.8329 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 | | 0.311612 | | 3 7 | 1 1 | 90 | | 0.311612 | | 5 1 | 1 3 | 29 | | 0.847991 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.075958 | | 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.043665 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.068740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8093 % Double Excitation Contribution : 4.1907 % ||T1||/||T2|| : 4.7815 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 | | 0.689079 | | 3 7 | 1 1 | 90 | | -0.689079 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.044193 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.044193 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.066752 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.066752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5276 % Double Excitation Contribution : 5.4724 % ||T1||/||T2|| : 4.1561 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 | | 0.585613 | | 3 7 | 1 1 | 90 | | 0.585613 | | 5 1 | 1 3 | 29 | | -0.444790 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.052898 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.052898 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059050 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.194451 Printed all double excitations greater than 0.046787 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= 0.913106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.828576 22.546703 2 0.913041 24.845122 Converged root to diff. 0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.312666740200569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9066 % Double Excitation Contribution : 4.0934 % ||T1||/||T2|| : 4.8404 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 | | 0.312187 | | 3 7 | 1 1 | 90 | | 0.312187 | | 5 1 | 1 3 | 29 | | 0.847668 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.075789 | | 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.043580 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.068606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8302 % Double Excitation Contribution : 4.1698 % ||T1||/||T2|| : 4.7940 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 | | 0.689160 | | 3 7 | 1 1 | 90 | | -0.689160 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.044075 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.044075 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.066563 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.066563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040840 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.828576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.828642 22.548505 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.397065875772654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9175 % Double Excitation Contribution : 4.0825 % ||T1||/||T2|| : 4.8472 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 | | 0.312683 | | 3 7 | 1 1 | 90 | | 0.312683 | | 5 1 | 1 3 | 29 | | 0.847391 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.075635 | | 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.043504 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.068487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195875 Printed all double excitations greater than 0.040410 ******************************************************************************* -------------------------- 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= 0.889167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6769830466 18.4216457851 2 0.8549767730 23.2651014612 3 0.8900702908 24.2200446564 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.548725162702084 @@ 5 2 -198.370731436300275 @@ 5 3 -198.335637918534161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2168 % Double Excitation Contribution (+/-): 0.1678 % / 0.6154 % ||T1||/||T2|| : 11.2550 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 | | 0.930363 | | 5 1 | 2 3 | 30 | | -0.338731 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003854 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.007794 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009927 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007155 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004244 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007132 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007132 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004809 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.004070 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | 0.003725 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010507 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006351 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006194 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006194 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015639 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.011669 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004218 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006880 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004666 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003679 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.009688 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.009688 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.016060 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008935 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004689 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004689 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.008350 | | 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | 0.003825 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004842 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006950 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.004005 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010495 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007588 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005412 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008424 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.010913 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003905 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004147 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004988 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003619 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005063 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005063 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005412 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004567 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008424 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.010913 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003905 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004147 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004988 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003619 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004570 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003712 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.010014 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005453 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003742 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003900 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005453 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003742 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003900 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010065 | | 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003591 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004941 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004077 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003980 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010466 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014357 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.005227 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.003843 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004941 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004077 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003980 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010466 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.003843 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014357 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.005227 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008958 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.005736 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003822 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009332 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006884 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005044 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004137 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005894 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006050 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006959 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008619 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005598 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005198 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004733 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004733 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008958 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.005736 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003822 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009332 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006884 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005044 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004137 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005894 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006050 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006959 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008619 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005598 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004733 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005198 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.003540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8774 % Double Excitation Contribution (+/-): 0.3785 % / 0.7441 % ||T1||/||T2|| : 9.3850 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 | | 0.685391 | | 3 7 | 1 1 | 90 | | 0.685391 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.022407 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.022407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6399 % Double Excitation Contribution (+/-): 0.3395 % / 1.0205 % ||T1||/||T2|| : 8.5162 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 | | -0.696493 | | 3 7 | 1 1 | 90 | | 0.696493 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.024747 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.024747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023324 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= 0.890070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676983 18.421636 2 0.854979 23.265153 3 0.890072 24.220100 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.335635893775475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2168 % Double Excitation Contribution (+/-): 0.1678 % / 0.6154 % ||T1||/||T2|| : 11.2550 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 | | 0.930363 | | 5 1 | 2 3 | 30 | | -0.338731 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003854 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.007794 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009927 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007155 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004244 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007132 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007132 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004809 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.004070 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | 0.003725 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010507 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006351 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006194 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006194 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015639 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.011669 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004218 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006880 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004666 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003679 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.009688 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.009688 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.016060 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008935 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004689 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004689 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.008350 | | 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | 0.003825 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004842 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006950 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.004005 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010495 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007588 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005412 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008424 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.010913 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003905 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004147 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004988 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003619 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005063 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005063 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005412 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004567 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008424 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.010913 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003905 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004147 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004988 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003619 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004570 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003712 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.010015 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005453 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003742 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003900 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005453 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003742 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003900 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010065 | | 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003591 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004941 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004077 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003980 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010466 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014357 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.005227 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.003843 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004941 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004077 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003980 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010466 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.003843 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014357 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.005227 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008958 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.005736 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003822 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009332 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006884 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005044 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004137 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005894 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006050 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006959 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008619 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005598 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005198 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004733 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004733 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008958 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.005736 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003822 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009332 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006884 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005044 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004137 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005894 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006050 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006959 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008619 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005598 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004733 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005198 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.003540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8774 % Double Excitation Contribution (+/-): 0.3785 % / 0.7441 % ||T1||/||T2|| : 9.3850 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 | | 0.685391 | | 3 7 | 1 1 | 90 | | 0.685391 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.022407 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.022407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6399 % Double Excitation Contribution (+/-): 0.3395 % / 1.0205 % ||T1||/||T2|| : 8.5162 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 | | -0.696493 | | 3 7 | 1 1 | 90 | | 0.696493 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.024747 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.024747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023324 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= 0.854979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677014 18.422484 2 0.854946 23.264273 Converged root to diff. 0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.370761887288040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2172 % Double Excitation Contribution (+/-): 0.1677 % / 0.6151 % ||T1||/||T2|| : 11.2584 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 | | 0.930371 | | 5 1 | 2 3 | 30 | | -0.338710 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003854 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.007791 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009923 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007155 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004243 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007129 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007129 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004808 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.004069 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | 0.003725 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010505 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006351 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006192 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006192 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015631 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.011664 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004213 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006880 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004665 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003678 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.009683 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.009683 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.016056 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008932 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004687 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004687 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.008349 | | 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | 0.003826 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004841 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006949 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.004005 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010491 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007586 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005410 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008418 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.010905 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003904 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004144 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004985 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003619 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005063 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005063 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005410 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004566 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008418 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.010905 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003904 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004144 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004985 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003619 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004569 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003712 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.010009 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005452 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003741 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003899 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005452 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003741 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003899 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010061 | | 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003591 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004939 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004078 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003980 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010461 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014351 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.005226 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.003843 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004939 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004078 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003980 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010461 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.003843 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014351 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.005226 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008953 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.005733 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003820 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009327 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006879 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005042 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004135 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005891 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006048 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006955 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008616 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005597 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005197 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004731 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004731 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008953 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.005733 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003820 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009327 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006879 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005042 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004135 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005891 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006048 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006955 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008616 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005597 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004731 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005197 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.003539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8788 % Double Excitation Contribution (+/-): 0.3780 % / 0.7432 % ||T1||/||T2|| : 9.3911 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 | | 0.685400 | | 3 7 | 1 1 | 90 | | 0.685400 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.022392 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.022392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021177 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677172 18.426793 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677172 18.426791 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.548536069146564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2201 % Double Excitation Contribution (+/-): 0.1672 % / 0.6127 % ||T1||/||T2|| : 11.2793 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 | | 0.930433 | | 5 1 | 2 3 | 30 | | -0.338577 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003852 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.007775 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009899 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007151 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004238 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007119 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007119 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004799 | | 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.004065 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | 0.003721 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010495 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006347 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006180 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006180 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015571 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.011644 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004205 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006875 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004667 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003673 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.009651 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.009651 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.016026 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008909 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004677 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004677 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.008336 | | 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | 0.003824 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004837 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006947 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.004002 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010473 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007575 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005403 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008383 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.010864 | | 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003902 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004131 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004973 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003615 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005061 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005061 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005403 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004562 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008383 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.010864 | | 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003902 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004131 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004973 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003615 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004568 | | 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003713 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.009979 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005447 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003738 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003891 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005447 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003738 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003891 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010046 | | 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003587 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004923 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004079 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003978 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010430 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014327 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.005216 | | 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.003838 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004923 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004079 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003978 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010430 | | 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.003838 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014327 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.005216 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008918 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.005718 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003814 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009292 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006854 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005031 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004128 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005856 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006020 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006928 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008603 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005588 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005170 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004713 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004713 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008918 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.005718 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003814 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009292 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006854 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005031 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004128 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005856 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006020 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006928 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008603 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005588 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004713 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005170 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.003532 ******************************************************************************* -------------------------- 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= 0.982837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7228068716 19.6685754930 2 0.7888117281 21.4646590020 3 0.9831585872 26.7531060546 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.502901337709915 @@ 6 2 -198.436896481243451 @@ 6 3 -198.242549622156304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6440 % Double Excitation Contribution : 8.3560 % ||T1||/||T2|| : 3.3117 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 | | 0.907842 | | 5 2 | 2 1 | 23 | | -0.279974 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.162306 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063576 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.071371 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095496 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.087760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4522 % Double Excitation Contribution : 4.5478 % ||T1||/||T2|| : 4.5813 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 | | 0.964455 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.062133 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054429 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.057362 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.052649 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.044734 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.064652 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.047927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0035 % Double Excitation Contribution : 4.9965 % ||T1||/||T2|| : 4.3605 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 | | 0.956382 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.054752 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.054384 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.050515 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.045702 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.052012 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.063132 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.048862 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.049748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194939 Printed all double excitations greater than 0.044706 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= 0.983159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722807 19.668568 2 0.788812 21.464675 3 0.983159 26.753118 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.242549197662811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6440 % Double Excitation Contribution : 8.3560 % ||T1||/||T2|| : 3.3117 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 | | 0.907842 | | 5 2 | 2 1 | 23 | | -0.279974 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.162306 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063576 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.071371 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095496 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.087760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4522 % Double Excitation Contribution : 4.5478 % ||T1||/||T2|| : 4.5813 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 | | 0.964456 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.062133 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054429 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.057362 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.052649 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.044734 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.064652 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.047927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0035 % Double Excitation Contribution : 4.9965 % ||T1||/||T2|| : 4.3605 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 | | 0.956382 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.054752 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.054384 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.050515 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.045702 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.052012 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.063132 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.048862 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.049748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194939 Printed all double excitations greater than 0.044706 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= 0.788812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.723020 19.674374 2 0.788621 21.459459 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= 0.788621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.723020 19.674378 2 0.788620 21.459451 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.437087858878471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7362 % Double Excitation Contribution : 8.2638 % ||T1||/||T2|| : 3.3318 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 | | 0.908383 | | 5 2 | 2 1 | 23 | | -0.279814 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.160911 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063127 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.071220 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095012 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.087070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191558 Printed all double excitations greater than 0.057494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4955 % Double Excitation Contribution : 4.5045 % ||T1||/||T2|| : 4.6044 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 | | 0.964658 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.061764 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054238 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.056987 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.052283 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.044371 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.064212 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.047523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042447 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.723020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.723089 19.676256 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.502619078551049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7655 % Double Excitation Contribution : 8.2345 % ||T1||/||T2|| : 3.3383 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 | | 0.908555 | | 5 2 | 2 1 | 23 | | -0.279771 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.160461 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.062984 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.071169 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.094849 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.086859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191589 Printed all double excitations greater than 0.057392 ******************************************************************************* -------------------------- 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= 0.972966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6771098691 18.4250967999 2 0.7695967740 20.9417935038 3 0.9740747824 26.5059231543 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.548598340238811 @@ 6 2 -198.456111435330712 @@ 6 3 -198.251633426876737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2155 % Double Excitation Contribution (+/-): 0.2548 % / 1.5297 % ||T1||/||T2|| : 7.4188 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 | | 0.936189 | | 5 2 | 2 1 | 23 | | -0.304697 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.061438 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.044482 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.030560 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5934 % Double Excitation Contribution (+/-): 0.4002 % / 1.0063 % ||T1||/||T2|| : 8.3722 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 | | 0.980880 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.031585 | | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.026724 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.028764 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028414 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028154 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4719 % Double Excitation Contribution (+/-): 0.3697 % / 1.1584 % ||T1||/||T2|| : 8.0275 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 | | 0.971566 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.026950 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.027014 | | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.024795 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.028331 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.029361 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.024869 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.026854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024723 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= 0.974075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677111 18.425123 2 0.769600 20.941885 3 0.974078 26.506005 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.251630437099777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2155 % Double Excitation Contribution (+/-): 0.2548 % / 1.5297 % ||T1||/||T2|| : 7.4188 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 | | 0.936189 | | 5 2 | 2 1 | 23 | | -0.304697 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.061438 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.044482 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.030560 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5934 % Double Excitation Contribution (+/-): 0.4002 % / 1.0063 % ||T1||/||T2|| : 8.3722 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 | | 0.980881 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.031585 | | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.026724 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.028764 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028414 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028154 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4719 % Double Excitation Contribution (+/-): 0.3697 % / 1.1584 % ||T1||/||T2|| : 8.0275 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 | | 0.971567 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.026950 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.027014 | | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.024795 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.028331 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.029361 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.024869 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.026854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024723 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= 0.769600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677273 18.429548 2 0.769380 20.935907 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= 0.769380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677273 18.429543 2 0.769380 20.935891 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.456328348226663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2359 % Double Excitation Contribution (+/-): 0.2530 % / 1.5111 % ||T1||/||T2|| : 7.4622 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 | | 0.936371 | | 5 2 | 2 1 | 23 | | -0.304321 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.060784 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.044229 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.030265 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6081 % Double Excitation Contribution (+/-): 0.3960 % / 0.9959 % ||T1||/||T2|| : 8.4170 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 | | 0.980931 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.031401 | | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.026625 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.028579 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028205 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027933 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023596 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677348 18.431566 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.548360609353665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2446 % Double Excitation Contribution (+/-): 0.2523 % / 1.5032 % ||T1||/||T2|| : 7.4810 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 | | 0.936455 | | 5 2 | 2 1 | 23 | | -0.304182 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.060505 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.044114 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.030149 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026499 ******************************************************************************* -------------------------- 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= 0.982837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7228068716 19.6685754930 2 0.7888117281 21.4646590020 3 0.9831585872 26.7531060546 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.502901337709915 @@ 7 2 -198.436896481243451 @@ 7 3 -198.242549622156304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6440 % Double Excitation Contribution : 8.3560 % ||T1||/||T2|| : 3.3117 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 | | 0.907842 | | 5 3 | 2 1 | 26 | | -0.279974 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.162306 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063576 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.071371 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095496 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.087760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4522 % Double Excitation Contribution : 4.5478 % ||T1||/||T2|| : 4.5813 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 | | 0.964455 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.062133 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054429 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.057362 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.047927 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.064652 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.044734 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.052649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0035 % Double Excitation Contribution : 4.9965 % ||T1||/||T2|| : 4.3605 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 | | 0.956382 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.054752 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.054384 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.050515 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.045702 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.052012 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.048862 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.063132 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.049748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194939 Printed all double excitations greater than 0.044706 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= 0.983159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722807 19.668568 2 0.788812 21.464675 3 0.983159 26.753118 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.242549197662839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6440 % Double Excitation Contribution : 8.3560 % ||T1||/||T2|| : 3.3117 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 | | 0.907842 | | 5 3 | 2 1 | 26 | | -0.279974 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.162306 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063576 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.071371 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095496 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.087760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4522 % Double Excitation Contribution : 4.5478 % ||T1||/||T2|| : 4.5813 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 | | 0.964456 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.062133 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054429 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.057362 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.047927 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.064652 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.044734 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.052649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0035 % Double Excitation Contribution : 4.9965 % ||T1||/||T2|| : 4.3605 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 | | 0.956382 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.054752 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.054384 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.050515 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.045702 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.052012 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.048862 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.063132 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.049748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194939 Printed all double excitations greater than 0.044706 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= 0.788812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.723020 19.674374 2 0.788621 21.459459 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= 0.788621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.723020 19.674378 2 0.788620 21.459451 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.437087858878471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7362 % Double Excitation Contribution : 8.2638 % ||T1||/||T2|| : 3.3318 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 | | 0.908383 | | 5 3 | 2 1 | 26 | | -0.279814 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.160911 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063127 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.071220 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095012 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.087070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191558 Printed all double excitations greater than 0.057494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4955 % Double Excitation Contribution : 4.5045 % ||T1||/||T2|| : 4.6044 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 | | 0.964658 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.061764 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054238 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.056987 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.047523 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.064212 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.044371 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.052283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042447 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.723020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.723089 19.676256 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.502619078551049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7655 % Double Excitation Contribution : 8.2345 % ||T1||/||T2|| : 3.3383 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 | | 0.908555 | | 5 3 | 2 1 | 26 | | -0.279771 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.160461 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.062984 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.071169 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.094849 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.086859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191589 Printed all double excitations greater than 0.057392 ******************************************************************************* -------------------------- 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= 0.972966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6771098691 18.4250967999 2 0.7695967740 20.9417935038 3 0.9740747824 26.5059231543 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.548598340238811 @@ 7 2 -198.456111435330740 @@ 7 3 -198.251633426876737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2155 % Double Excitation Contribution (+/-): 0.2548 % / 1.5297 % ||T1||/||T2|| : 7.4188 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 | | 0.936189 | | 5 3 | 2 1 | 26 | | -0.304697 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.061438 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.044482 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.030560 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5934 % Double Excitation Contribution (+/-): 0.4002 % / 1.0063 % ||T1||/||T2|| : 8.3722 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 | | 0.980880 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.031585 | | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.026724 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.028764 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024638 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028154 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4719 % Double Excitation Contribution (+/-): 0.3697 % / 1.1584 % ||T1||/||T2|| : 8.0275 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 | | 0.971566 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.026950 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.027014 | | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.024795 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.028331 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.024869 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.029361 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.026854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024723 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= 0.974075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677111 18.425123 2 0.769600 20.941885 3 0.974078 26.506005 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.251630437099777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2155 % Double Excitation Contribution (+/-): 0.2548 % / 1.5297 % ||T1||/||T2|| : 7.4188 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 | | 0.936189 | | 5 3 | 2 1 | 26 | | -0.304697 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.061438 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.044482 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.030560 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5934 % Double Excitation Contribution (+/-): 0.4002 % / 1.0063 % ||T1||/||T2|| : 8.3722 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 | | 0.980881 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.031585 | | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.026724 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.028764 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024638 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028154 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4719 % Double Excitation Contribution (+/-): 0.3697 % / 1.1584 % ||T1||/||T2|| : 8.0275 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 | | 0.971567 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.026950 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.027014 | | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.024795 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.028331 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.024869 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.029361 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.026854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024723 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= 0.769600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677273 18.429548 2 0.769380 20.935907 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= 0.769380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677273 18.429543 2 0.769380 20.935891 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.456328348226663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2359 % Double Excitation Contribution (+/-): 0.2530 % / 1.5111 % ||T1||/||T2|| : 7.4622 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 | | 0.936371 | | 5 3 | 2 1 | 26 | | -0.304321 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.060784 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.044229 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.030265 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6081 % Double Excitation Contribution (+/-): 0.3960 % / 0.9959 % ||T1||/||T2|| : 8.4170 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 | | 0.980931 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.031401 | | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.026625 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.028579 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024429 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027933 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023596 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677348 18.431566 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.548360609353665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2446 % Double Excitation Contribution (+/-): 0.2523 % / 1.5032 % ||T1||/||T2|| : 7.4810 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 | | 0.936455 | | 5 3 | 2 1 | 26 | | -0.304182 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.060505 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.044114 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.030149 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026499 ******************************************************************************* -------------------------- 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= 1.213114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9128726262 24.8405277667 2 0.9132841070 24.8517247289 3 1.0667901216 29.0288358708 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.312835583102782 @@ 8 2 -198.312424102302828 @@ 8 3 -198.158918087698055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3387 % Double Excitation Contribution : 4.6613 % ||T1||/||T2|| : 4.5225 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 | | 0.687149 | | 3 6 | 1 1 | 30 | | -0.687149 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.044460 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044460 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.054582 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.054582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7573 % Double Excitation Contribution : 4.2427 % ||T1||/||T2|| : 4.7508 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 | | 0.688880 | | 3 6 | 1 1 | 30 | | 0.688880 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.044474 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1467 % Double Excitation Contribution : 98.8533 % ||T1||/||T2|| : 0.1077 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 | | 0.063884 | | 3 6 | 1 1 | 30 | | -0.063884 | | 6 3 | 1 1 | 17 | | 0.039292 | | 7 2 | 1 1 | 10 | | -0.039292 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.641843 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.641843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.021417 Printed all double excitations greater than 0.198850 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= 1.066790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912759 24.837445 2 0.913157 24.848258 3 1.070040 29.117269 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= 1.070040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912764 24.837570 2 0.913161 24.848383 3 1.069970 29.115359 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.155738429251500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4016 % Double Excitation Contribution : 4.5984 % ||T1||/||T2|| : 4.5548 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 | | 0.687380 | | 3 6 | 1 1 | 30 | | -0.687380 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.044264 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044264 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.053339 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.053339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.042888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7945 % Double Excitation Contribution : 4.2055 % ||T1||/||T2|| : 4.7727 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 | | 0.689023 | | 3 6 | 1 1 | 30 | | 0.689023 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.044274 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1213 % Double Excitation Contribution : 98.8787 % ||T1||/||T2|| : 0.1065 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 | | 0.062684 | | 3 6 | 1 1 | 30 | | -0.062684 | | 6 3 | 1 1 | 17 | | 0.039603 | | 7 2 | 1 1 | 10 | | -0.039603 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.641713 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.641713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.021179 Printed all double excitations greater than 0.198875 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= 0.913161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912656 24.834646 2 0.913041 24.845107 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= 0.913041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912656 24.834642 2 0.913041 24.845103 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 -198.312667452875530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4621 % Double Excitation Contribution : 4.5379 % ||T1||/||T2|| : 4.5866 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 | | 0.687602 | | 3 6 | 1 1 | 30 | | -0.687602 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.044082 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044082 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.052112 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.052112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8302 % Double Excitation Contribution : 4.1698 % ||T1||/||T2|| : 4.7940 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 | | 0.689159 | | 3 6 | 1 1 | 30 | | 0.689159 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.044079 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040840 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.912656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912656 24.834628 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.313052390750386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4621 % Double Excitation Contribution : 4.5379 % ||T1||/||T2|| : 4.5866 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 | | 0.687602 | | 3 6 | 1 1 | 30 | | -0.687602 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.044082 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044082 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.052112 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.052112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042605 ******************************************************************************* -------------------------- 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= 1.217386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8903486675 24.2276196726 2 0.9140889745 24.8736262869 3 1.0716142504 29.1601070932 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.335359541804394 @@ 8 2 -198.311619234831454 @@ 8 3 -198.154093958894833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6081 % Double Excitation Contribution (+/-): 0.3454 % / 1.0465 % ||T1||/||T2|| : 8.4169 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 | | 0.696369 | | 3 6 | 1 1 | 30 | | 0.696369 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.010431 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010431 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019339 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019339 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005520 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004887 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005520 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004887 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.022290 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022290 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.009601 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.010818 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.009601 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.010818 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006532 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008870 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008870 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006532 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007138 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007138 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014142 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008407 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006198 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006942 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012751 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006198 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006942 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006809 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008407 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012751 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005070 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008347 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008347 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005070 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005610 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004891 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.020355 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015975 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.022722 | | 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.008807 | | 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.009571 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006373 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005716 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006273 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005504 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006300 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008411 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005594 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004950 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005594 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007724 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | -0.004971 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005808 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.008039 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005088 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007716 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.005702 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005610 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004891 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020355 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015975 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.022722 | | 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.009571 | | 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.008807 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006373 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006273 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005504 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005716 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008411 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005594 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004950 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006300 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007724 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | -0.004971 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005808 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005594 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.008039 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005088 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.005702 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006809 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013318 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014142 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015512 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005160 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009288 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006779 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007890 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006343 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013318 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006855 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005417 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005086 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015728 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005160 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009288 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006779 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007890 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004973 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015728 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018945 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006343 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006855 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005417 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004973 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015512 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018945 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.004719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5201 % Double Excitation Contribution (+/-): 0.4120 % / 1.0679 % ||T1||/||T2|| : 8.1592 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 | | 0.698277 | | 3 6 | 1 1 | 30 | | -0.698277 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.010273 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010273 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.019605 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019605 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006138 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.005667 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006138 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005667 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.022642 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022642 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.010288 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.011982 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.010288 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.011982 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006736 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009248 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.009248 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006736 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007722 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007722 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015268 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005339 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.008588 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006818 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006802 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.015800 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.006818 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006802 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006975 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008588 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005035 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.015800 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005235 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005035 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009874 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.009874 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005235 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.005345 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | 0.004897 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.020480 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016000 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.010829 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006638 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005776 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006415 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005776 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005174 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.009330 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005940 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005174 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005715 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.007019 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005715 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.017637 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.013061 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.010623 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.009763 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.008296 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.008827 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005345 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004897 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020480 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016000 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.010829 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006638 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006415 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005776 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005776 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.009330 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005940 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005174 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005174 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007019 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005715 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005715 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.013061 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.008827 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.009763 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.006975 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013242 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015268 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.015794 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005339 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005111 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009564 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006682 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007805 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.006375 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013242 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.006935 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.005515 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005172 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.019168 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005111 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.009564 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006682 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007805 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005093 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.019168 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.019552 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006375 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006935 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005515 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005093 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015794 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019552 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.004866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4585 % Double Excitation Contribution (+/-): 0.2777 % / 96.2638 % ||T1||/||T2|| : 0.1893 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 | | 0.098443 | | 3 6 | 1 1 | 30 | | 0.098443 | | 6 3 | 1 1 | 17 | | 0.084220 | | 7 2 | 1 1 | 10 | | 0.084220 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.633349 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.633349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.037194 Printed all double excitations greater than 0.196511 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= 1.071614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.890213 24.223930 2 0.913969 24.870355 3 1.074837 29.247790 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= 1.074837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.890221 24.224141 2 0.913977 24.870589 3 1.074768 29.245928 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.150940098454498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6229 % Double Excitation Contribution (+/-): 0.3427 % / 1.0344 % ||T1||/||T2|| : 8.4625 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 | | 0.696429 | | 3 6 | 1 1 | 30 | | 0.696429 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.010415 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010415 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019290 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019290 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005497 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004866 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005497 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004866 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.022192 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022192 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.009525 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.010745 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.009525 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.010745 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006511 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008845 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008845 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006511 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007117 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007117 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014022 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008393 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006187 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006928 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012679 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006187 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006928 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006805 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008393 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012679 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005071 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008292 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008292 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005071 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005602 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004880 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.020252 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015927 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.022281 | | 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.008666 | | 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.009432 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006365 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005708 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006249 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005496 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006292 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008371 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005559 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004943 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005583 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007666 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | -0.004941 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005796 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.007911 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005038 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007702 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.005693 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005602 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004880 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020252 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015927 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.022281 | | 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.009432 | | 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.008666 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006365 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006249 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005496 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005708 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008371 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005559 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004943 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006292 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007666 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | -0.004941 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005796 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005583 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007911 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005038 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.005693 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006805 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013228 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014022 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015417 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005119 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009235 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006760 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007865 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006325 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013228 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006857 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005387 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005090 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015636 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005119 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009235 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006760 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007865 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004968 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015636 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018841 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006325 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006857 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005387 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004968 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015417 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018841 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.004694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5360 % Double Excitation Contribution (+/-): 0.4070 % / 1.0570 % ||T1||/||T2|| : 8.2039 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 | | 0.698343 | | 3 6 | 1 1 | 30 | | -0.698343 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.010263 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010263 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.019548 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019548 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006113 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.005644 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006113 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005644 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.022531 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022531 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.010213 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.011905 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.010213 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.011905 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006716 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009226 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.009226 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006716 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007697 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007697 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015140 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005341 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.008572 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006803 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006789 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.015722 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.006803 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006789 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006968 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008572 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005022 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.015722 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005236 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005022 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009813 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.009813 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005236 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.005342 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | 0.004887 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.020374 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.015949 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.010537 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006630 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005767 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006389 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005767 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005168 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.009276 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005904 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005168 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005709 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.006952 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005709 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.017211 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.012788 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.010465 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.009655 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.008170 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.008724 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005342 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004887 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020374 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015949 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.010537 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006630 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006389 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005767 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005767 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.009276 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005904 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005168 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005168 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006952 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005709 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005709 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.012788 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.008724 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.009655 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.006968 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013161 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015140 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.015698 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005341 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005068 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009509 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006666 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007781 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.006357 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013161 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.006930 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.005488 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005174 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.019070 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005068 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.009509 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006666 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007781 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005085 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.019070 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.019443 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006357 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006930 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005488 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005085 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015698 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019443 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.004840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4230 % Double Excitation Contribution (+/-): 0.2774 % / 96.2997 % ||T1||/||T2|| : 0.1883 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 | | 0.096833 | | 3 6 | 1 1 | 30 | | 0.096833 | | 6 3 | 1 1 | 17 | | 0.085013 | | 7 2 | 1 1 | 10 | | 0.085013 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.633261 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.633261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.037002 Printed all double excitations greater than 0.196547 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= 0.913977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.890090 24.220570 2 0.913856 24.867296 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= 0.913856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.890089 24.220563 2 0.913856 24.867288 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.311852174135424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6374 % Double Excitation Contribution (+/-): 0.3400 % / 1.0226 % ||T1||/||T2|| : 8.5083 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 | | 0.696483 | | 3 6 | 1 1 | 30 | | 0.696483 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.010394 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010394 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019238 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019238 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005468 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004840 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005468 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004840 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.022095 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022095 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.009449 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.010671 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.009449 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.010671 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006487 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008819 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008819 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006487 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007093 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007093 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.013909 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008376 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006171 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006910 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012610 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006171 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006910 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006796 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008376 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012610 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005074 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008238 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008238 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005074 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005590 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004869 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.020154 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015878 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.021882 | | 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.008549 | | 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.009298 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006357 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005699 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006221 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005486 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006284 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008338 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005527 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004936 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005572 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007605 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | -0.004919 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005784 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.007675 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004939 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007688 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.005683 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005590 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004869 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020154 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015878 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.021882 | | 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.009298 | | 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.008549 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006357 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006221 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005486 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005699 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008338 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005527 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004936 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006284 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007605 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | -0.004919 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005784 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005572 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007675 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.004939 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.005683 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006796 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013144 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.013909 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015328 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005081 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009185 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006739 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007838 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006304 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013144 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006860 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005357 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005091 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015550 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005081 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009185 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006739 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007838 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004960 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015550 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018745 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006304 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006860 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005357 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004960 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015328 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018745 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.004669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5515 % Double Excitation Contribution (+/-): 0.4023 % / 1.0462 % ||T1||/||T2|| : 8.2483 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 | | 0.698407 | | 3 6 | 1 1 | 30 | | -0.698407 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.010249 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010249 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.019493 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019493 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006090 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.005621 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006090 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005621 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.022427 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022427 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.010140 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.011830 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.010140 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.011830 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006694 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009201 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.009201 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006694 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007672 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007672 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015013 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005343 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.008557 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006787 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006776 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.015644 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.006787 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006776 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006962 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008557 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005009 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.015644 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005238 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005009 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009748 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.009748 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005238 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.005337 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | 0.004876 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.020271 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.015899 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.010265 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006622 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005759 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006362 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005759 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005161 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.009225 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005865 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005161 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005703 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.006891 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005703 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.016830 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.012480 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.010319 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.009528 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.008057 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.008623 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005337 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004876 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020271 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015899 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.010265 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006622 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006362 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005759 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005759 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.009225 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005865 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005161 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005161 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006891 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005703 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005703 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.012480 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.008623 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.009528 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.006962 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013074 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015013 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.015602 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005343 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005024 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009453 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006645 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007755 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.006339 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013074 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.006932 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.005457 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005176 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.018969 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005024 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.009453 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006645 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007755 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005078 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.018969 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.019338 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006339 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006932 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005457 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005078 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015602 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019338 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.004814 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.890089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.890071 24.220055 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.335637554884954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6388 % Double Excitation Contribution (+/-): 0.3396 % / 1.0216 % ||T1||/||T2|| : 8.5126 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 | | 0.696491 | | 3 6 | 1 1 | 30 | | 0.696491 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.010391 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010391 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019232 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019232 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005465 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004837 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005465 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004837 | | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.022083 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022083 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.009440 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.010661 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.009440 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.010661 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006483 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008814 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008814 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006483 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007089 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007089 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.013894 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008373 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006169 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006908 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012600 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006169 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006908 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006795 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008373 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012600 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005073 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008231 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008231 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005073 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005589 | | 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004867 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.020141 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015871 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.021868 | | 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.008545 | | 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.009295 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006355 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005697 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006218 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005485 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006283 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008334 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005522 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004935 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005570 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007600 | | 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | -0.004915 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005782 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.007674 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004939 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007685 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.005682 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005589 | | 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004867 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020141 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015871 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.021868 | | 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.009295 | | 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.008545 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006355 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006218 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005485 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005697 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008334 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005522 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004935 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006283 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007600 | | 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | -0.004915 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005782 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005570 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007674 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.004939 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.005682 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006795 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013132 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.013894 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015316 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005075 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009178 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006736 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007834 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006301 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013132 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006859 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005353 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005091 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015537 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005075 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009178 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006736 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007834 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004960 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015537 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018733 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006301 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006859 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005353 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004960 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015316 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018733 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.004667 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6809809151 Total MP2 energy: -199.2070202911 Total CC2 energy: -199.2104190109 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0720638 | 29.17234 | 235290.806 | 97.19 | | ^1Ag | 2 | 1.1272338 | 30.67359 | 247399.222 | 96.30 | | ^1Ag | 3 | 1.1531588 | 31.37905 | 253089.097 | 96.14 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9905313 | 26.95373 | 217396.496 | 99.33 | | ^3Ag | 2 | 1.0425245 | 28.36853 | 228807.671 | 99.09 | | ^3Ag | 3 | 1.1024262 | 29.99854 | 241954.577 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4326149 | 11.77205 | 94947.990 | 97.38 | | ^1B3u | 2 | 0.8903680 | 24.22814 | 195413.178 | 96.16 | | ^1B3u | 3 | 1.1015798 | 29.97551 | 241768.810 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3722656 | 10.12986 | 81702.851 | 99.16 | | ^3B3u | 2 | 0.8682836 | 23.62720 | 190566.231 | 98.73 | | ^3B3u | 3 | 1.0706380 | 29.13354 | 234977.879 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4326149 | 11.77205 | 94947.990 | 97.38 | | ^1B2u | 2 | 0.8903680 | 24.22814 | 195413.178 | 96.16 | | ^1B2u | 3 | 1.1015798 | 29.97551 | 241768.810 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3722656 | 10.12986 | 81702.851 | 99.16 | | ^3B2u | 2 | 0.8682836 | 23.62720 | 190566.231 | 98.73 | | ^3B2u | 3 | 1.0706380 | 29.13354 | 234977.879 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0684927 | 29.07516 | 234507.032 | 97.09 | | ^1B1g | 2 | 1.0720637 | 29.17234 | 235290.789 | 96.85 | | ^1B1g | 3 | 1.2194898 | 33.18401 | 267647.077 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0425241 | 28.36852 | 228807.598 | 99.09 | | ^3B1g | 2 | 1.0695044 | 29.10270 | 234729.082 | 98.91 | | ^3B1g | 3 | 1.2080375 | 32.87237 | 265133.582 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8301666 | 22.58998 | 182200.496 | 97.08 | | ^1B1u | 2 | 0.9094727 | 24.74801 | 199606.191 | 96.84 | | ^1B1u | 3 | 0.9973619 | 27.13960 | 218895.643 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6849799 | 18.63925 | 150335.709 | 99.41 | | ^3B1u | 2 | 0.8529007 | 23.20861 | 187190.061 | 99.10 | | ^3B1u | 3 | 0.8871623 | 24.14091 | 194709.617 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7355574 | 20.01553 | 161436.182 | 96.21 | | ^1B2g | 2 | 0.7842371 | 21.34018 | 172120.148 | 96.56 | | ^1B2g | 3 | 0.9810993 | 26.69707 | 215326.410 | 96.61 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6842502 | 18.61940 | 150175.563 | 98.93 | | ^3B2g | 2 | 0.7647140 | 20.80893 | 167835.325 | 98.83 | | ^3B2g | 3 | 0.9724843 | 26.46264 | 213435.626 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7355574 | 20.01553 | 161436.182 | 96.21 | | ^1B3g | 2 | 0.7842371 | 21.34018 | 172120.148 | 96.56 | | ^1B3g | 3 | 0.9810993 | 26.69707 | 215326.410 | 96.61 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6842502 | 18.61940 | 150175.563 | 98.93 | | ^3B3g | 2 | 0.7647140 | 20.80893 | 167835.325 | 98.83 | | ^3B3g | 3 | 0.9724843 | 26.46264 | 213435.626 | 98.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9094729 | 24.74802 | 199606.218 | 96.84 | | ^1Au | 2 | 0.9098134 | 24.75728 | 199680.960 | 96.97 | | ^1Au | 3 | 1.3813394 | 37.58816 | 303168.961 | 95.22 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8871640 | 24.14096 | 194709.990 | 98.94 | | ^3Au | 2 | 0.9107579 | 24.78298 | 199888.251 | 98.84 | | ^3Au | 3 | 1.3682831 | 37.23288 | 300303.432 | 98.16 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1383552090 2 ^1Ag -198.0831852054 3 ^1Ag -198.0572602274 1 ^3Ag -198.2198876822 2 ^3Ag -198.1678945446 3 ^3Ag -198.1079928342 1 ^1B3u -198.7778041346 2 ^1B3u -198.3200510497 3 ^1B3u -198.1088392490 1 ^3B3u -198.8381534290 2 ^3B3u -198.3421353663 3 ^3B3u -198.1397810055 1 ^1B2u -198.7778041346 2 ^1B2u -198.3200510497 3 ^1B2u -198.1088392490 1 ^3B2u -198.8381534290 2 ^3B2u -198.3421353663 3 ^3B2u -198.1397810055 1 ^1B1g -198.1419263429 2 ^1B1g -198.1383552858 3 ^1B1g -197.9909291864 1 ^3B1g -198.1678948783 2 ^3B1g -198.1409146096 3 ^3B1g -198.0023815142 1 ^1B1u -198.3802524598 2 ^1B1u -198.3009462760 3 ^1B1u -198.2130570662 1 ^3B1u -198.5254391117 2 ^3B1u -198.3575183282 3 ^3B1u -198.3232567122 1 ^1B2g -198.4748616368 2 ^1B2g -198.4261819072 3 ^1B2g -198.2293196884 1 ^3B2g -198.5261687924 2 ^3B2g -198.4457049954 3 ^3B2g -198.2379347348 1 ^1B3g -198.4748616368 2 ^1B3g -198.4261819072 3 ^1B3g -198.2293196884 1 ^3B3g -198.5261687924 2 ^3B3g -198.4457049954 3 ^3B3g -198.2379347348 1 ^1Au -198.3009461545 2 ^1Au -198.3006056029 3 ^1Au -197.8290795726 1 ^3Au -198.3232550098 2 ^3Au -198.2996611156 3 ^3Au -197.8421358844 Total SCF energy: -198.6809809151 Total RSTAR energy: -199.2104190109 Total CCSD energy: -199.2128411000 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0422383 | 28.36075 | 228744.856 | 37.14 | | ^1Ag | 2 | 1.0515459 | 28.61402 | 230787.656 | 25.54 | | ^1Ag | 3 | 1.0842978 | 29.50524 | 237975.856 | 83.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9890088 | 26.91230 | 217062.329 | 99.33 | | ^3Ag | 2 | 1.0433975 | 28.39229 | 228999.284 | 99.13 | | ^3Ag | 3 | 1.0994621 | 29.91789 | 241304.047 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4320749 | 11.75736 | 94829.476 | 96.88 | | ^1B3u | 2 | 0.8943200 | 24.33568 | 196280.547 | 95.75 | | ^1B3u | 3 | 1.1064640 | 30.10842 | 242840.783 | 94.54 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3699233 | 10.06613 | 81188.790 | 99.06 | | ^3B3u | 2 | 0.8708937 | 23.69822 | 191139.082 | 98.72 | | ^3B3u | 3 | 1.0742992 | 29.23317 | 235781.426 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4320749 | 11.75736 | 94829.476 | 96.88 | | ^1B2u | 2 | 0.8943200 | 24.33568 | 196280.547 | 95.75 | | ^1B2u | 3 | 1.1064640 | 30.10842 | 242840.783 | 94.54 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3699233 | 10.06613 | 81188.790 | 99.06 | | ^3B2u | 2 | 0.8708937 | 23.69822 | 191139.082 | 98.72 | | ^3B2u | 3 | 1.0742992 | 29.23317 | 235781.426 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0422377 | 28.36073 | 228744.731 | 25.82 | | ^1B1g | 2 | 1.0706191 | 29.13303 | 234973.741 | 96.98 | | ^1B1g | 3 | 1.0842973 | 29.50523 | 237975.752 | 75.13 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0172705 | 27.68134 | 223265.064 | 34.73 | | ^3B1g | 2 | 1.0433995 | 28.39234 | 228999.710 | 99.13 | | ^3B1g | 3 | 1.0773388 | 29.31588 | 236448.537 | 96.51 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8299584 | 22.58432 | 182154.801 | 96.53 | | ^1B1u | 2 | 0.9121890 | 24.82193 | 200202.344 | 96.63 | | ^1B1u | 3 | 1.0053936 | 27.35815 | 220658.380 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6770431 | 18.42328 | 148593.774 | 99.31 | | ^3B1u | 2 | 0.8532861 | 23.21910 | 187274.661 | 99.12 | | ^3B1u | 3 | 0.8891668 | 24.19546 | 195149.551 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7270880 | 19.78507 | 159577.375 | 93.95 | | ^1B2g | 2 | 0.7879335 | 21.44076 | 172931.411 | 96.33 | | ^1B2g | 3 | 0.9828367 | 26.74435 | 215707.730 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6794419 | 18.48856 | 149120.268 | 98.66 | | ^3B2g | 2 | 0.7681659 | 20.90286 | 168592.933 | 98.88 | | ^3B2g | 3 | 0.9729661 | 26.47575 | 213541.373 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7270880 | 19.78507 | 159577.375 | 93.95 | | ^1B3g | 2 | 0.7879335 | 21.44076 | 172931.411 | 96.33 | | ^1B3g | 3 | 0.9828367 | 26.74435 | 215707.730 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6794419 | 18.48856 | 149120.268 | 98.66 | | ^3B3g | 2 | 0.7681659 | 20.90286 | 168592.933 | 98.88 | | ^3B3g | 3 | 0.9729661 | 26.47575 | 213541.373 | 98.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9121886 | 24.82192 | 200202.261 | 96.63 | | ^1Au | 2 | 0.9122070 | 24.82242 | 200206.292 | 96.67 | | ^1Au | 3 | 1.2131137 | 33.01050 | 266247.673 | 1.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8891675 | 24.19548 | 195149.716 | 98.96 | | ^3Au | 2 | 0.9130494 | 24.84534 | 200391.187 | 98.87 | | ^3Au | 3 | 1.2173859 | 33.12676 | 267185.326 | 4.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1706028409 2 ^1Ag -198.1612951587 3 ^1Ag -198.1285433096 1 ^3Ag -198.2238323483 2 ^3Ag -198.1694435808 3 ^3Ag -198.1133789543 1 ^1B3u -198.7807662114 2 ^1B3u -198.3185211157 3 ^1B3u -198.1063770697 1 ^3B3u -198.8429177513 2 ^3B3u -198.3419473523 3 ^3B3u -198.1385418650 1 ^1B2u -198.7807662114 2 ^1B2u -198.3185211157 3 ^1B2u -198.1063770697 1 ^3B2u -198.8429177513 2 ^3B2u -198.3419473523 3 ^3B2u -198.1385418650 1 ^1B1g -198.1706034068 2 ^1B1g -198.1422219527 3 ^1B1g -198.1285437836 1 ^3B1g -198.1955706075 2 ^3B1g -198.1694416405 3 ^3B1g -198.1355022867 1 ^1B1u -198.3828827497 2 ^1B1u -198.3006520935 3 ^1B1u -198.2074475336 1 ^3B1u -198.5357980421 2 ^3B1u -198.3595549545 3 ^3B1u -198.3236743146 1 ^1B2g -198.4857530723 2 ^1B2g -198.4249076076 3 ^1B2g -198.2300043545 1 ^3B2g -198.5333991606 2 ^3B2g -198.4446751703 3 ^3B2g -198.2398750040 1 ^1B3g -198.4857530723 2 ^1B3g -198.4249076076 3 ^1B3g -198.2300043545 1 ^3B3g -198.5333991606 2 ^3B3g -198.4446751703 3 ^3B3g -198.2398750040 1 ^1Au -198.3006524733 2 ^1Au -198.3006341039 3 ^1Au -197.9997274312 1 ^3Au -198.3236735610 2 ^3Au -198.2997916602 3 ^3Au -197.9954551692 Total SCF energy: -198.6809809151 Total RSTAR energy: -199.2128411000 Total CC3 energy: -199.2257082093 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8819185 | 23.99822 | 193558.729 | 1.61 | | ^1Ag | 2 | 0.9018378 | 24.54025 | 197930.512 | 5.16 | | ^1Ag | 3 | 1.0765011 | 29.29309 | 236264.680 | 96.03 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9909441 | 26.96496 | 217487.088 | 99.20 | | ^3Ag | 2 | 1.0447265 | 28.42846 | 229290.970 | 98.96 | | ^3Ag | 3 | 1.0981328 | 29.88171 | 241012.292 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4316757 | 11.74649 | 94741.862 | 96.40 | | ^1B3u | 2 | 0.8932528 | 24.30665 | 196046.337 | 94.51 | | ^1B3u | 3 | 1.1044758 | 30.05431 | 242404.413 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3699214 | 10.06607 | 81188.359 | 98.92 | | ^3B3u | 2 | 0.8703129 | 23.68242 | 191011.601 | 98.34 | | ^3B3u | 3 | 1.0728305 | 29.19320 | 235459.070 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4316757 | 11.74649 | 94741.862 | 96.40 | | ^1B2u | 2 | 0.8932528 | 24.30665 | 196046.337 | 94.51 | | ^1B2u | 3 | 1.1044758 | 30.05431 | 242404.413 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3699214 | 10.06607 | 81188.359 | 98.92 | | ^3B2u | 2 | 0.8703129 | 23.68242 | 191011.601 | 98.34 | | ^3B2u | 3 | 1.0728305 | 29.19320 | 235459.070 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8819181 | 23.99821 | 193558.652 | 0.95 | | ^1B1g | 2 | 1.0717437 | 29.16363 | 235220.561 | 96.38 | | ^1B1g | 3 | 1.0765016 | 29.29310 | 236264.790 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8471735 | 23.05276 | 185933.084 | 2.78 | | ^3B1g | 2 | 1.0447262 | 28.42845 | 229290.889 | 98.96 | | ^3B1g | 3 | 1.0735142 | 29.21181 | 235609.140 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8286423 | 22.54850 | 181865.969 | 95.92 | | ^1B1u | 2 | 0.9130415 | 24.84512 | 200389.438 | 95.83 | | ^1B1u | 3 | 1.0036264 | 27.31006 | 220270.531 | 94.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6771721 | 18.42679 | 148622.104 | 99.22 | | ^3B1u | 2 | 0.8549463 | 23.26427 | 187639.027 | 98.88 | | ^3B1u | 3 | 0.8900723 | 24.22010 | 195348.292 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7230891 | 19.67626 | 158699.719 | 91.77 | | ^1B2g | 2 | 0.7886204 | 21.45945 | 173082.159 | 95.50 | | ^1B2g | 3 | 0.9831590 | 26.75312 | 215778.460 | 95.00 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6773476 | 18.43157 | 148660.613 | 98.24 | | ^3B2g | 2 | 0.7693799 | 20.93589 | 168859.360 | 98.61 | | ^3B2g | 3 | 0.9740778 | 26.50600 | 213785.358 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7230891 | 19.67626 | 158699.719 | 91.77 | | ^1B3g | 2 | 0.7886204 | 21.45945 | 173082.159 | 95.50 | | ^1B3g | 3 | 0.9831590 | 26.75312 | 215778.460 | 95.00 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6773476 | 18.43157 | 148660.613 | 98.24 | | ^3B3g | 2 | 0.7693799 | 20.93589 | 168859.360 | 98.61 | | ^3B3g | 3 | 0.9740778 | 26.50600 | 213785.358 | 98.47 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9126558 | 24.83463 | 200304.797 | 95.46 | | ^1Au | 2 | 0.9130408 | 24.84510 | 200389.282 | 95.83 | | ^1Au | 3 | 1.0699698 | 29.11536 | 234831.221 | 1.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8900707 | 24.22005 | 195347.927 | 98.64 | | ^3Au | 2 | 0.9138560 | 24.86729 | 200568.215 | 98.55 | | ^3Au | 3 | 1.0747681 | 29.24593 | 235884.333 | 3.42 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3437897388 2 ^1Ag -198.3238704329 3 ^1Ag -198.1492071092 1 ^3Ag -198.2347641119 2 ^3Ag -198.1809816683 3 ^3Ag -198.1275753964 1 ^1B3u -198.7940325182 2 ^1B3u -198.3324553648 3 ^1B3u -198.1212324252 1 ^3B3u -198.8557868235 2 ^3B3u -198.3553953108 3 ^3B3u -198.1528777366 1 ^1B2u -198.7940325182 2 ^1B2u -198.3324553648 3 ^1B2u -198.1212324252 1 ^3B2u -198.8557868235 2 ^3B2u -198.3553953108 3 ^3B2u -198.1528777366 1 ^1B1g -198.3437900917 2 ^1B1g -198.1539644671 3 ^1B1g -198.1492066079 1 ^3B1g -198.3785347367 2 ^3B1g -198.1809820396 3 ^3B1g -198.1521939710 1 ^1B1u -198.3970658758 2 ^1B1u -198.3126667402 3 ^1B1u -198.2220818126 1 ^3B1u -198.5485360691 2 ^3B1u -198.3707618873 3 ^3B1u -198.3356358938 1 ^1B2g -198.5026190786 2 ^1B2g -198.4370878589 3 ^1B2g -198.2425491977 1 ^3B2g -198.5483606094 2 ^3B2g -198.4563283482 3 ^3B2g -198.2516304371 1 ^1B3g -198.5026190786 2 ^1B3g -198.4370878589 3 ^1B3g -198.2425491977 1 ^3B3g -198.5483606094 2 ^3B3g -198.4563283482 3 ^3B3g -198.2516304371 1 ^1Au -198.3130523908 2 ^1Au -198.3126674529 3 ^1Au -198.1557384293 1 ^3Au -198.3356375549 2 ^3Au -198.3118521741 3 ^3Au -198.1509400985 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 18563.332 3630.577 Date and time (Linux) : Wed Oct 9 11:08:59 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 9 minutes 24 seconds Total wall time used in DALTON: 1 hour 0 minutes 31 seconds Date and time (Linux) : Wed Oct 9 11:08:59 2019 Host name : nazare014.cluster