************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:36:33 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.55000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.841655 0.000000 1.000000 0.000000 IC 18.841655 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26822.43 MHz ( 0.894700 cm-1) @ Nuclear repulsion energy : 15.806451612903 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.33 seconds Total CPU time used in HERMIT: 0.35 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 -15.669499 -1.164834 -0.542920 Huckel EHT eigenvalues for symmetry : 2 -0.574318 Huckel EHT eigenvalues for symmetry : 3 -0.574318 Huckel EHT eigenvalues for symmetry : 5 -15.670398 -0.873800 -0.356148 Huckel EHT eigenvalues for symmetry : 6 -0.443082 Huckel EHT eigenvalues for symmetry : 7 -0.443082 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:36:33 2019 Host name : nazare079.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.478560027 1.51D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010584 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.587197319 2.51D-01 -1.09D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012218 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.590969435 6.23D-02 -3.77D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012139 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.591388033 1.24D-02 -4.19D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011638 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.591406711 2.46D-03 -1.87D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011671 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.591407347 5.07D-04 -6.35D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011636 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.591407373 5.78D-05 -2.63D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011639 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.591407373 7.67D-06 -4.14D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011639 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.591407373 6.24D-07 -7.05D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.591407373264 6.24D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.80447175 -1.18271451 -0.55326846 0.38518510 0.60570989 1.11364015 1.56075526 1.79995089 2.70130322 3.79816121 3.97608440 4.71630811 5.28152789 5.91281938 8.09470488 11.60743962 2 B3u -0.45995448 0.57135284 1.09006461 2.54964637 3.86024970 4.14052673 4.84002636 5.45635493 3 B2u -0.45995448 0.57135284 1.09006461 2.54964637 3.86024970 4.14052673 4.84002636 5.45635493 4 B1g 1.11364015 3.97608440 4.71630811 5 B1u -15.80391512 -0.92095767 0.18337846 0.49314530 0.77991941 1.34324418 1.89352991 1.93096684 3.66165726 4.38725000 4.84378193 4.96039916 5.72312331 7.95143440 8.72632662 11.77021250 6 B2g -0.03052284 0.65173607 1.71514426 2.77258127 4.19946859 4.69517178 5.33740166 5.73929529 7 B3g -0.03052284 0.65173607 1.71514426 2.77258127 4.19946859 4.69517178 5.33740166 5.73929529 8 Au 1.34324418 4.38725000 4.84378193 E(LUMO) : -0.03052284 au (symmetry 7) - E(HOMO) : -0.45995448 au (symmetry 3) ------------------------------------------ gap : 0.42943164 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.156 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.591407373264 @ Nuclear repulsion: 15.806451612903 @ Electronic energy: -124.397858986168 @ Final gradient norm: 0.000000623841 Date and time (Linux) : Wed Oct 9 08:36:33 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7048 -0.0046 0.0023 0.0213 -0.0216 -0.0000 0.0403 2 N :s -0.0098 0.6583 0.1888 -0.2405 -0.0677 -0.0000 0.1400 3 N :s 0.0025 0.0067 -0.0013 -0.5759 -0.0843 0.0000 -0.3315 4 N :s 0.0005 -0.0648 0.0991 2.3165 0.1187 -0.0000 0.8417 5 N :pz -0.0029 -0.1130 0.6522 -0.0794 -0.0117 -0.0000 0.0371 6 N :pz 0.0021 -0.0083 -0.0048 -0.0733 1.1744 0.0000 0.7008 7 N :pz 0.0007 0.0184 -0.0201 0.1213 -1.0307 -0.0000 -0.5241 8 N :dxx 0.0008 -0.0006 0.0019 -0.0636 -0.0031 0.0080 -0.0428 9 N :dyy 0.0008 -0.0006 0.0019 -0.0636 -0.0031 -0.0080 -0.0428 10 N :dzz 0.0008 0.0038 -0.0053 -0.0631 -0.0124 0.0000 -0.0210 11 N :dxx 0.0014 -0.0015 -0.0006 -0.4154 -0.0445 -0.3397 -0.4805 12 N :dyy 0.0014 -0.0015 -0.0006 -0.4154 -0.0445 0.3397 -0.4805 13 N :dzz 0.0015 0.0108 -0.0208 -0.4283 -0.1136 0.0000 0.1557 14 N :fxxz 0.0000 0.0010 -0.0003 0.0053 -0.0753 0.0071 -0.0504 15 N :fyyz 0.0000 0.0010 -0.0003 0.0053 -0.0753 -0.0071 -0.0504 16 N :fzzz -0.0001 -0.0007 0.0012 0.0038 -0.0803 -0.0000 -0.0357 Orbital 8 9 10 11 12 13 1 N :s 0.5619 -0.0313 0.2471 0.0000 -0.0000 -0.0529 2 N :s 2.7782 -0.0327 0.7286 0.0000 -0.0000 -0.0878 3 N :s -0.9100 -0.0235 -0.3064 -0.0000 -0.0000 0.1950 4 N :s 0.8849 0.0510 -0.2001 -0.0000 0.0000 -0.1989 5 N :pz 0.0866 -3.1911 -0.1642 -0.0000 0.0000 0.6487 6 N :pz -0.3350 4.7546 1.2071 0.0000 0.0000 -3.0677 7 N :pz 0.0271 0.2639 -0.1414 -0.0000 0.0000 0.3245 8 N :dxx -0.1288 0.0049 -0.1287 -0.0271 -0.4100 -0.1996 9 N :dyy -0.1288 0.0049 -0.1287 0.0271 0.4100 -0.1996 10 N :dzz -0.1345 0.0042 0.1081 0.0000 0.0000 0.4205 11 N :dxx -0.7654 -0.0841 -0.0155 -0.0135 0.1945 0.2282 12 N :dyy -0.7654 -0.0841 -0.0155 0.0135 -0.1945 0.2282 13 N :dzz -0.7823 0.0543 -0.1566 -0.0000 -0.0000 -0.2052 14 N :fxxz 0.0339 -0.2957 0.0544 -0.3442 0.0320 0.3619 15 N :fyyz 0.0339 -0.2957 0.0544 0.3442 -0.0320 0.3619 16 N :fzzz 0.0109 -0.3347 -0.3188 -0.0000 -0.0000 0.4181 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6187 -0.1685 0.1926 -3.0921 0.3760 -0.0000 0.1259 2 N :px -0.0267 -1.1070 -0.0272 4.7510 -0.7011 0.0000 -0.4076 3 N :px 0.0546 0.8868 -0.0315 0.4072 -0.0125 0.0000 -0.0162 4 N :dxz -0.0057 -0.0013 0.0028 0.0003 -0.0728 -0.0000 0.8263 5 N :dxz -0.0303 0.0577 0.6077 0.0839 0.1044 0.0000 -0.3804 6 N :fxxx 0.0015 0.0775 0.0016 -0.3355 -0.0530 -0.1440 0.0383 7 N :fxyy 0.0015 0.0775 0.0016 -0.3355 -0.0530 0.4319 0.0383 8 N :fxzz 0.0047 0.0752 0.0011 -0.3079 0.4743 -0.0000 0.0689 Orbital 8 1 N :px -0.8547 2 N :px 4.8612 3 N :px -0.2461 4 N :dxz 0.0441 5 N :dxz 0.0161 6 N :fxxx -0.6892 7 N :fxyy -0.6892 8 N :fxzz -0.7009 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6187 -0.1685 0.1926 -3.0921 0.3760 0.0000 0.1259 2 N :py -0.0267 -1.1070 -0.0272 4.7510 -0.7011 0.0000 -0.4076 3 N :py 0.0546 0.8868 -0.0315 0.4072 -0.0125 0.0000 -0.0162 4 N :dyz -0.0057 -0.0013 0.0028 0.0003 -0.0728 -0.0000 0.8263 5 N :dyz -0.0303 0.0577 0.6077 0.0839 0.1044 0.0000 -0.3804 6 N :fxxy 0.0015 0.0775 0.0016 -0.3355 -0.0530 0.4319 0.0383 7 N :fyyy 0.0015 0.0775 0.0016 -0.3355 -0.0530 -0.1440 0.0383 8 N :fyzz 0.0047 0.0752 0.0011 -0.3079 0.4743 0.0000 0.0689 Orbital 8 1 N :py -0.8547 2 N :py 4.8612 3 N :py -0.2461 4 N :dyz 0.0441 5 N :dyz 0.0161 6 N :fxxy -0.6892 7 N :fyyy -0.6892 8 N :fyzz -0.7009 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0160 0.0541 0.8201 2 N :dxy 0.6794 0.0269 -0.3891 3 N :fxyz -0.0142 0.6884 -0.0640 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7046 0.0001 0.0140 0.0338 -0.1682 0.0000 0.4961 2 N :s -0.0110 0.7227 -0.2887 -0.0169 -0.7907 0.0000 2.4653 3 N :s 0.0030 0.0154 -0.0537 -0.4704 -0.6728 0.0000 -1.1155 4 N :s -0.0011 -0.0240 -0.3964 1.8239 6.3068 -0.0000 2.7604 5 N :pz -0.0040 0.1739 0.7022 -0.4262 0.1704 -0.0000 0.4657 6 N :pz 0.0048 -0.0124 -0.1205 -0.3333 0.5865 0.0000 -0.3305 7 N :pz 0.0021 -0.0164 0.6152 0.7393 -2.8445 0.0000 -0.6275 8 N :dxx 0.0008 0.0021 -0.0111 -0.0551 -0.0496 0.0047 -0.1485 9 N :dyy 0.0008 0.0021 -0.0111 -0.0551 -0.0496 -0.0047 -0.1485 10 N :dzz 0.0010 -0.0003 0.0017 -0.0446 -0.0775 0.0000 -0.1310 11 N :dxx 0.0018 0.0047 -0.0309 -0.3148 -0.5720 -0.3759 -0.9759 12 N :dyy 0.0018 0.0047 -0.0309 -0.3148 -0.5720 0.3759 -0.9759 13 N :dzz 0.0009 0.0015 -0.0372 -0.4623 -0.4670 -0.0000 -1.0247 14 N :fxxz -0.0003 0.0006 0.0083 0.0170 -0.0301 -0.0057 0.0223 15 N :fyyz -0.0003 0.0006 0.0083 0.0170 -0.0301 0.0057 0.0223 16 N :fzzz -0.0001 0.0007 0.0088 0.0297 -0.0367 -0.0000 0.0412 Orbital 8 9 10 11 12 1 N :s -0.1523 -0.0238 0.0000 -0.0000 -0.0583 2 N :s -0.4744 -0.2403 0.0000 -0.0000 -0.2540 3 N :s -0.3043 0.1262 -0.0000 0.0000 0.3024 4 N :s 4.5062 -0.2744 -0.0000 -0.0000 -2.1207 5 N :pz -0.8070 2.6664 0.0000 0.0000 0.0524 6 N :pz 0.6481 -4.1436 -0.0000 -0.0000 -0.4017 7 N :pz -2.1219 -0.6909 0.0000 0.0000 1.1159 8 N :dxx -0.0133 -0.0043 -0.1057 -0.4048 -0.2025 9 N :dyy -0.0133 -0.0043 0.1057 0.4048 -0.2025 10 N :dzz -0.0459 0.0349 -0.0000 0.0000 0.5383 11 N :dxx -0.5985 0.0986 0.0288 0.2329 0.4119 12 N :dyy -0.5985 0.0986 -0.0288 -0.2329 0.4119 13 N :dzz 0.5560 0.6163 0.0000 0.0000 -0.2842 14 N :fxxz -0.0422 0.0811 0.3485 -0.1039 0.1057 15 N :fyyz -0.0422 0.0811 -0.3485 0.1039 0.1057 16 N :fzzz -0.0576 0.2912 -0.0000 0.0000 0.0653 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7035 -0.1747 -0.2372 -3.1920 -0.0000 -0.2208 -0.0495 2 N :px -0.0861 -1.1080 0.3938 4.9277 0.0000 0.0120 1.4239 3 N :px 0.1794 1.3199 -0.4417 0.2136 0.0000 -0.0092 -0.4206 4 N :dxz 0.0032 0.0093 -0.0084 0.0062 -0.0000 -0.6275 -0.5770 5 N :dxz 0.0114 -0.0102 0.9727 -0.0963 0.0000 0.2939 0.6565 6 N :fxxx 0.0065 0.0740 -0.0291 -0.3184 -0.1447 -0.0370 -0.1454 7 N :fxyy 0.0065 0.0740 -0.0291 -0.3184 0.4342 -0.0370 -0.1454 8 N :fxzz 0.0046 0.0774 -0.0092 -0.3654 -0.0000 0.3295 -0.5946 Orbital 8 1 N :px -1.3723 2 N :px 5.6094 3 N :px -0.2201 4 N :dxz 0.1797 5 N :dxz -0.3405 6 N :fxxx -0.7755 7 N :fxyy -0.7755 8 N :fxzz -0.4948 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7035 -0.1747 -0.2372 -3.1920 -0.0000 -0.2208 -0.0495 2 N :py -0.0861 -1.1080 0.3938 4.9277 -0.0000 0.0120 1.4239 3 N :py 0.1794 1.3199 -0.4417 0.2136 -0.0000 -0.0092 -0.4206 4 N :dyz 0.0032 0.0093 -0.0084 0.0062 -0.0000 -0.6275 -0.5770 5 N :dyz 0.0114 -0.0102 0.9727 -0.0963 0.0000 0.2939 0.6565 6 N :fxxy 0.0065 0.0740 -0.0291 -0.3184 0.4342 -0.0370 -0.1454 7 N :fyyy 0.0065 0.0740 -0.0291 -0.3184 -0.1447 -0.0370 -0.1454 8 N :fyzz 0.0046 0.0774 -0.0092 -0.3654 0.0000 0.3295 -0.5946 Orbital 8 1 N :py -1.3723 2 N :py 5.6094 3 N :py -0.2201 4 N :dyz 0.1797 5 N :dyz -0.3405 6 N :fxxy -0.7755 7 N :fyyy -0.7755 8 N :fyzz -0.4948 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0093 -0.2114 0.8096 2 N :dxy 0.7518 0.0577 -0.4659 3 N :fxyz 0.0115 0.6970 0.2078 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:36:33 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.2373712655481484 Iter. 1: Coupled cluster CC2 energy : -109.2339212567549538 Iter. 2: Coupled cluster CC2 energy : -109.2755640342093528 Iter. 3: Coupled cluster CC2 energy : -109.2899986757512920 Iter. 4: Coupled cluster CC2 energy : -109.2905177297172514 Iter. 5: Coupled cluster CC2 energy : -109.2906726327968130 Iter. 6: Coupled cluster CC2 energy : -109.2906606157853275 Iter. 7: Coupled cluster CC2 energy : -109.2906717622774835 Iter. 8: Coupled cluster CC2 energy : -109.2906752143627642 Iter. 9: Coupled cluster CC2 energy : -109.2906737296991793 Iter. 10: Coupled cluster CC2 energy : -109.2906741394657502 Iter. 11: Coupled cluster CC2 energy : -109.2906739678747812 Iter. 12: Coupled cluster CC2 energy : -109.2906739725984266 CC2 energy converged to within 0.10D-07 is -109.290673972598 Final 2-norm of the CC vector function: 1.97560834D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5914073733 Total MP2 energy: -109.2373712655 Total CC2 energy: -109.2906739726 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** 2 7.02343184D-01 4.77805972D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 7.02343184D-01-4.77805972D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.62154700 2 0.70234318 3 0.70234318 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00477806 3 -0.00477806 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6039121585 16.4332857731 2 0.6274734588 17.0744213678 3 0.6923686681 18.8403098416 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.686761814130648 @@ 1 2 -108.663200513842213 @@ 1 3 -108.598305304534094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5487 % Double Excitation Contribution : 17.4513 % ||T1||/||T2|| : 2.1749 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 | | -0.890613 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 7039 | -0.086363 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | -0.113792 | | 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | -0.122802 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.196660 | | 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | -0.122806 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.196659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.181713 Printed all double excitations greater than 0.083550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5093 % Double Excitation Contribution : 9.4907 % ||T1||/||T2|| : 3.0882 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 | | -0.918704 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | 0.069812 | | 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | 0.084823 | | 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | 0.084822 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.075307 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.082798 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.113755 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.113752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.190273 Printed all double excitations greater than 0.061614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.7834 % Double Excitation Contribution : 42.2166 % ||T1||/||T2|| : 1.1699 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 | | 0.237282 | | 2 2 | 1 1 | 40 | | 0.469573 | | 3 3 | 1 1 | 47 | | 0.469571 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.270532 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.461045 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.270531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.152031 Printed all double excitations greater than 0.129949 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5522835329 15.0283994074 2 0.6119379328 16.6516782018 3 0.7062504108 19.2180512765 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.738390439668350 @@ 1 2 -108.678736039806722 @@ 1 3 -108.584423561806986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0750 % Double Excitation Contribution (+/-): 1.6223 % / 3.3027 % ||T1||/||T2|| : 4.3937 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 | | -0.266724 | | 5 5 | 1 2 | 68 | | 0.918786 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.060692 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.068124 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.087158 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.060692 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.068124 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.087158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195013 Printed all double excitations greater than 0.044385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8661 % Double Excitation Contribution (+/-): 1.2620 % / 1.8719 % ||T1||/||T2|| : 5.5596 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 | | 0.923477 | | 5 5 | 1 2 | 68 | | 0.230633 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.041359 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.041359 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 7551 | -0.043303 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.042213 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (+) 7923 | -0.043303 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.042213 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.041901 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.054533 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.054533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.196841 Printed all double excitations greater than 0.035406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1201 % Double Excitation Contribution (+/-): 9.5074 % / 1.3725 % ||T1||/||T2|| : 2.8620 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 | | -0.635815 | | 3 3 | 1 1 | 47 | | -0.635815 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.290170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.188807 Printed all double excitations greater than 0.065969 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4530136860 12.3271294618 2 0.6624327138 18.0257110895 3 0.7373953777 20.0655489363 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.837660286608823 @@ 2 2 -108.628241258759772 @@ 2 3 -108.553278594931527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2446 % Double Excitation Contribution : 22.7554 % ||T1||/||T2|| : 1.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.855034 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.128194 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.265176 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.219348 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.170382 | | 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.126427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.175778 Printed all double excitations greater than 0.095405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4135 % Double Excitation Contribution : 5.5865 % ||T1||/||T2|| : 4.1110 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 | | 0.969754 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.063041 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.096609 | | 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | -0.063216 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.104300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.194333 Printed all double excitations greater than 0.047271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9565 % Double Excitation Contribution : 13.0435 % ||T1||/||T2|| : 2.5820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.878608 | | 6 5 | 1 2 | 46 | | 0.279876 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.160671 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.141391 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.117992 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.102060 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.083452 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.079555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.186501 Printed all double excitations greater than 0.072232 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3955966519 10.7647324871 2 0.6406205600 17.4321721920 3 0.7202588035 19.5992390332 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.895077320696814 @@ 2 2 -108.650053412562016 @@ 2 3 -108.570415169079453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8701 % Double Excitation Contribution (+/-): 1.2911 % / 3.8388 % ||T1||/||T2|| : 4.3004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.961841 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.066747 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.080402 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.078416 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.099677 | | 2 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.045394 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.059691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2736 % Double Excitation Contribution (+/-): 0.5498 % / 1.1766 % ||T1||/||T2|| : 7.5449 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 | | 0.978457 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.041596 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.045365 | | 8 5 3 1 | 1 11 1 3 | 39 39 | (+) 7959 | -0.028443 | | 8 5 3 1 | 1 11 1 3 | 39 39 | (-) 7959 | 0.029493 | | 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.041608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3982 % Double Excitation Contribution (+/-): 1.7654 % / 4.8364 % ||T1||/||T2|| : 3.7613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.920489 | | 6 5 | 1 2 | 46 | | 0.202651 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.135710 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.097186 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.099469 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.058732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193286 Printed all double excitations greater than 0.051388 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4530142057 12.3271436026 2 0.6624327007 18.0257107327 3 0.7373946928 20.0655303014 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.837659766944100 @@ 3 2 -108.628241271873307 @@ 3 3 -108.553279279752701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2446 % Double Excitation Contribution : 22.7554 % ||T1||/||T2|| : 1.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.855034 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.170382 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.219342 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.265181 | | 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.128194 | | 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.126429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.175778 Printed all double excitations greater than 0.095405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4135 % Double Excitation Contribution : 5.5865 % ||T1||/||T2|| : 4.1110 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 | | 0.969754 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.063041 | | 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | -0.063217 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.096609 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.104300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.194333 Printed all double excitations greater than 0.047271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9569 % Double Excitation Contribution : 13.0431 % ||T1||/||T2|| : 2.5820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.878609 | | 7 5 | 1 2 | 46 | | 0.279880 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.141392 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.160664 | | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.102060 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.117992 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.079555 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.083452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.186501 Printed all double excitations greater than 0.072230 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3955964249 10.7647263108 2 0.6406208370 17.4321797289 3 0.7202567682 19.5991836497 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.895077547672116 @@ 3 2 -108.650053135585537 @@ 3 3 -108.570417204386004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8701 % Double Excitation Contribution (+/-): 1.2910 % / 3.8389 % ||T1||/||T2|| : 4.3004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.961842 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.045394 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.099674 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.080401 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.066747 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.059700 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.078408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2737 % Double Excitation Contribution (+/-): 0.5497 % / 1.1766 % ||T1||/||T2|| : 7.5450 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 | | 0.978456 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 8 2 2 1 | 16 44 | (+) 8211 | -0.028442 | | 7 6 1 2 | 8 2 2 1 | 16 44 | (-) 8211 | 0.029493 | | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.045362 | | 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.041606 | | 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.041593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3979 % Double Excitation Contribution (+/-): 1.7650 % / 4.8371 % ||T1||/||T2|| : 3.7612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.920483 | | 7 5 | 1 2 | 46 | | -0.202648 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.099447 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.135744 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | 0.058729 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.097167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193285 Printed all double excitations greater than 0.051389 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7099669285 19.3191828691 2 0.7188203013 19.5600953970 3 0.8582925062 23.3553271506 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.580707044050442 @@ 4 2 -108.571853671281858 @@ 4 3 -108.432381466402475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9827 % Double Excitation Contribution : 45.0173 % ||T1||/||T2|| : 1.1052 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 | | -0.516057 | | 3 2 | 1 1 | 10 | | -0.516062 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.337163 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.290888 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.337160 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.290885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.148301 Printed all double excitations greater than 0.134190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0328 % Double Excitation Contribution : 43.9672 % ||T1||/||T2|| : 1.1289 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 | | 0.521117 | | 3 2 | 1 1 | 10 | | -0.521129 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.311560 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.311560 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.311552 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.311553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.149710 Printed all double excitations greater than 0.132616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0159 % Double Excitation Contribution : 99.9841 % ||T1||/||T2|| : 0.0126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.008922 | | 3 2 | 5 1 | 14 | | -0.008921 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.499957 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.499960 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.499965 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.499956 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002523 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7149403125 19.4545155300 2 0.7177566928 19.5311531382 3 0.8587238156 23.3670636767 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.575733660123248 @@ 4 2 -108.572917279755387 @@ 4 3 -108.431950156991689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6142 % Double Excitation Contribution (+/-): 0.7587 % / 13.6271 % ||T1||/||T2|| : 2.4395 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 | | 0.644886 | | 3 2 | 1 1 | 10 | | 0.644905 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.186415 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.156379 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.186408 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.156374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.185056 Printed all double excitations greater than 0.075857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8234 % Double Excitation Contribution (+/-): 0.7582 % / 16.4183 % ||T1||/||T2|| : 2.1959 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 | | -0.633577 | | 3 2 | 1 1 | 10 | | 0.633620 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.218097 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.157794 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.218084 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.157784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.182015 Printed all double excitations greater than 0.082889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution (+/-): 0.0000 % / 99.9804 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 18 | | 0.003589 | | 2 3 | 5 1 | 21 | | 0.008188 | | 3 2 | 2 1 | 11 | | 0.003590 | | 3 2 | 5 1 | 14 | | 0.008188 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.456778 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.539795 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.456666 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.539662 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002796 Printed all double excitations greater than 0.199980 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2805418795 7.6339328695 2 0.3480258756 9.4702658167 3 0.4997805503 13.5997205747 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.010132093119140 @@ 5 2 -108.942648096970828 @@ 5 3 -108.790893422304094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7823 % Double Excitation Contribution : 3.2177 % ||T1||/||T2|| : 5.4843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.691970 | | 7 3 | 1 1 | 51 | | 0.691970 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.044293 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.044293 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.047877 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.047877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7061 % Double Excitation Contribution : 4.2939 % ||T1||/||T2|| : 4.7211 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 | | 0.650251 | | 6 2 | 1 1 | 43 | | -0.503870 | | 7 3 | 1 1 | 51 | | -0.503870 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.062606 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.068471 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.068471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195659 Printed all double excitations greater than 0.041443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0770 % Double Excitation Contribution : 6.9230 % ||T1||/||T2|| : 3.6667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.224974 | | 5 1 | 1 3 | 29 | | 0.825928 | | 6 2 | 1 1 | 43 | | 0.278212 | | 7 3 | 1 1 | 51 | | 0.278212 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.105832 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.055812 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.110613 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.110613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192953 Printed all double excitations greater than 0.052623 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1574274803 4.2838196516 2 0.2062036236 5.6110860259 3 0.3486360309 9.4868689851 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.133246492300884 @@ 5 2 -109.084470349048374 @@ 5 3 -108.942037941740281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2782 % Double Excitation Contribution (+/-): 0.2538 % / 0.4681 % ||T1||/||T2|| : 11.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.692090 | | 7 3 | 1 1 | 51 | | 0.692090 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.018221 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.018221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2395 % Double Excitation Contribution (+/-): 0.1921 % / 0.5684 % ||T1||/||T2|| : 11.4237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.697834 | | 7 3 | 1 1 | 51 | | -0.697834 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.018377 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.018873 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.018377 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.018873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5014 % Double Excitation Contribution (+/-): 0.4941 % / 1.0046 % ||T1||/||T2|| : 8.1073 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 | | 0.964063 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.044366 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.044366 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036579 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024484 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417507603 6.5783728219 2 0.4297487616 11.6940586668 3 0.6688764454 18.2010539436 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.048923212287605 @@ 6 2 -108.860925210956708 @@ 6 3 -108.621797527242421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5907 % Double Excitation Contribution : 6.4093 % ||T1||/||T2|| : 3.8213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.956444 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.088098 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.128830 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.107418 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.050703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193485 Printed all double excitations greater than 0.050633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0885 % Double Excitation Contribution : 2.9115 % ||T1||/||T2|| : 5.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.968042 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.035371 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.039003 | | 1 1 5 2 | 9 6 1 1 | 67 27 | 2251 | -0.037271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1937 % Double Excitation Contribution : 19.8063 % ||T1||/||T2|| : 2.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.836431 | | 6 1 | 1 3 | 17 | | 0.213500 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.106131 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.294742 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.206575 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.090995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.179102 Printed all double excitations greater than 0.089009 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2067895495 5.6270298818 2 0.3850713546 10.4783245773 3 0.6550289495 17.8242444133 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.083884423108373 @@ 6 2 -108.905602618033853 @@ 6 3 -108.635645023104203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2262 % Double Excitation Contribution (+/-): 0.5534 % / 1.2205 % ||T1||/||T2|| : 7.4415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.976990 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.033376 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.030859 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.041138 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052418 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029282 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.041231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198218 Printed all double excitations greater than 0.026637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1778 % Double Excitation Contribution (+/-): 0.1960 % / 0.6262 % ||T1||/||T2|| : 10.9830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.970748 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008632 | | 5 2 1 1 | 8 3 1 2 | 8 10 | (-) 764 | 0.003845 | | 5 2 1 1 | 9 3 1 2 | 9 10 | (-) 765 | 0.004157 | | 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008527 | | 5 2 1 1 | 11 3 1 2 | 11 10 | (-) 767 | 0.003680 | | 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.004914 | | 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.004644 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008527 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004949 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.015910 | | 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004244 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.006787 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.012671 | | 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.004813 | | 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.006855 | | 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.007165 | | 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | -0.005817 | | 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003907 | | 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | -0.007117 | | 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | -0.011981 | | 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.007630 | | 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | 0.008133 | | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004176 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 1772 | 0.004086 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.017205 | | 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.003769 | | 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.005033 | | 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.005464 | | 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | -0.004697 | | 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.004033 | | 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.007407 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.011255 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.005567 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.005592 | | 5 1 1 2 | 12 12 3 1 | 40 33 | (-) 2728 | 0.004453 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | -0.004710 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | -0.005003 | | 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.005122 | | 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006526 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008271 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.003653 | | 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | -0.007909 | | 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.014198 | | 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.009012 | | 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | 0.009779 | | 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.005259 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.004020 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | -0.008465 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.007676 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.013644 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.015771 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.008840 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.009833 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | 0.009822 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | 0.009856 | | 1 1 5 2 | 3 11 2 1 | 74 32 | (-) 2678 | -0.004598 | | 5 6 1 5 | 8 1 1 2 | 8 46 | (-) 3788 | 0.003889 | | 7 6 3 5 | 4 3 1 2 | 54 48 | (-) 4002 | 0.003832 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.013187 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | -0.004234 | | 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.004669 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.004891 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.008849 | | 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.006354 | | 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.004690 | | 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004841 | | 6 1 1 1 | 7 13 1 3 | 7 39 | (-) 6549 | -0.003682 | | 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.005089 | | 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004470 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.005047 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.005144 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.005082 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003768 | | 5 1 2 1 | 12 10 1 3 | 36 36 | (-) 6413 | 0.003671 | | 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | 0.004064 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.006123 | | 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.004879 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005228 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (-) 6466 | -0.004019 | | 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.005286 | | 5 1 2 1 | 13 11 1 3 | 37 37 | (-) 6469 | 0.003997 | | 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006771 | | 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.008315 | | 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.004716 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011007 | | 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.012071 | | 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | -0.006949 | | 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | -0.006659 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.007998 | | 2 1 5 1 | 5 13 1 3 | 46 39 | (+) 6588 | 0.003829 | | 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.005670 | | 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.006926 | | 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.004970 | | 6 2 1 2 | 6 5 2 1 | 14 44 | (-) 6831 | 0.004047 | | 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008708 | | 5 2 2 2 | 1 5 1 1 | 25 44 | (-) 6842 | 0.003727 | | 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.006263 | | 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.004699 | | 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.006263 | | 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.004467 | | 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.004982 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.005082 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003768 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005289 | | 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.005966 | | 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007331 | | 7 2 1 3 | 4 2 1 1 | 4 18 | (+) 9846 | 0.003781 | | 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.004559 | | 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.007897 | | 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.005206 | | 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.004088 | | 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.006355 | | 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.004146 | | 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005358 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.009884 | | 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004902 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.006752 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.003934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.003627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9217 % Double Excitation Contribution (+/-): 0.7464 % / 3.3319 % ||T1||/||T2|| : 4.8498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.940094 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.061639 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.060058 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.109171 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.058701 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.046162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040390 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417507603 6.5783728219 2 0.4297487616 11.6940586668 3 0.6688764454 18.2010539436 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.048923212287605 @@ 7 2 -108.860925210956708 @@ 7 3 -108.621797527242421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5907 % Double Excitation Contribution : 6.4093 % ||T1||/||T2|| : 3.8213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.956444 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.088098 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.107418 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.128830 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.050703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193485 Printed all double excitations greater than 0.050633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0885 % Double Excitation Contribution : 2.9115 % ||T1||/||T2|| : 5.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.968042 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.035371 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.039003 | | 1 1 5 3 | 3 8 2 1 | 74 32 | 2678 | -0.037271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1937 % Double Excitation Contribution : 19.8063 % ||T1||/||T2|| : 2.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.836431 | | 7 1 | 1 3 | 17 | | 0.213500 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.106131 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.206575 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.294742 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.090995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.179102 Printed all double excitations greater than 0.089009 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2067895495 5.6270298818 2 0.3850713546 10.4783245773 3 0.6550289495 17.8242444133 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.083884423108387 @@ 7 2 -108.905602618033853 @@ 7 3 -108.635645023104203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2262 % Double Excitation Contribution (+/-): 0.5534 % / 1.2205 % ||T1||/||T2|| : 7.4415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.976990 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.033376 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.030859 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.041231 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052418 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.041138 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198218 Printed all double excitations greater than 0.026637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1778 % Double Excitation Contribution (+/-): 0.1960 % / 0.6262 % ||T1||/||T2|| : 10.9830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.970748 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008632 | | 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008527 | | 5 3 1 1 | 11 3 1 2 | 11 10 | (-) 767 | 0.003845 | | 5 3 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004157 | | 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008527 | | 5 3 1 1 | 14 3 1 2 | 14 10 | (-) 770 | 0.003680 | | 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.004914 | | 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | -0.004644 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004949 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.015910 | | 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004244 | | 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | 0.007630 | | 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | 0.008133 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.006787 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.012671 | | 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.004813 | | 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.006855 | | 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.007165 | | 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | -0.005817 | | 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003907 | | 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.007117 | | 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | -0.011981 | | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004176 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 1775 | 0.004086 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.006752 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.011255 | | 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.005592 | | 5 1 1 3 | 11 4 3 1 | 39 28 | (-) 2307 | 0.004453 | | 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | -0.005003 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.017205 | | 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.003769 | | 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.005033 | | 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.005464 | | 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.004033 | | 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.007407 | | 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | -0.004697 | | 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.005122 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.004020 | | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.007676 | | 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.015771 | | 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.009833 | | 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | 0.009856 | | 1 1 5 3 | 2 3 2 1 | 73 27 | (-) 2257 | -0.004598 | | 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006526 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.003653 | | 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | -0.007909 | | 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.014198 | | 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.009012 | | 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | 0.009779 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008271 | | 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.005259 | | 5 7 1 5 | 11 1 1 2 | 11 46 | (-) 3791 | 0.003889 | | 7 7 3 5 | 7 3 1 2 | 57 48 | (-) 4005 | 0.003832 | | 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.004982 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.005082 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003768 | | 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005289 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.013187 | | 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004470 | | 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.005089 | | 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.004716 | | 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.006263 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011007 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.005047 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.005144 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.005082 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003768 | | 7 2 1 2 | 4 2 1 1 | 4 41 | (-) 8251 | 0.003671 | | 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | 0.004064 | | 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.012071 | | 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | -0.006949 | | 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | -0.006659 | | 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.004879 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005228 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (-) 8304 | -0.004019 | | 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.005286 | | 7 2 1 2 | 5 3 1 1 | 5 42 | (-) 8307 | 0.003997 | | 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006771 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.007998 | | 7 2 1 2 | 6 5 2 1 | 14 44 | (+) 8426 | 0.003829 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.005966 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.006926 | | 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.006263 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | -0.004234 | | 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.004669 | | 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004841 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.004891 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.008849 | | 5 2 3 2 | 3 4 1 1 | 30 43 | (-) 8387 | -0.003682 | | 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.005670 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.006123 | | 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.006354 | | 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.004690 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007331 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.008315 | | 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008708 | | 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.004699 | | 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.004970 | | 5 3 3 3 | 10 2 1 1 | 37 48 | (-) 8669 | 0.004047 | | 3 3 5 3 | 7 2 1 1 | 48 48 | (+) 8680 | -0.003781 | | 3 3 5 3 | 7 2 2 1 | 55 48 | (-) 8687 | 0.003727 | | 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.004467 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.003934 | | 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.006355 | | 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.004146 | | 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.004088 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.009884 | | 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.005567 | | 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005358 | | 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | 0.008465 | | 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004902 | | 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | 0.004710 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.004559 | | 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.013644 | | 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.008840 | | 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | -0.009822 | | 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.005206 | | 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.007897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.003627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9217 % Double Excitation Contribution (+/-): 0.7464 % / 3.3319 % ||T1||/||T2|| : 4.8498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.940094 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.061639 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.058701 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.109171 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.060058 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.046162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040390 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2497019204 6.7947348930 2 0.2805420871 7.6339385202 3 0.8744641566 23.7953801428 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.040972052233585 @@ 8 2 -109.010131885457781 @@ 8 3 -108.416209816009513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3515 % Double Excitation Contribution : 2.6485 % ||T1||/||T2|| : 6.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.693025 | | 7 2 | 1 1 | 10 | | 0.693028 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.039985 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.036659 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.036656 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.039987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7824 % Double Excitation Contribution : 3.2176 % ||T1||/||T2|| : 5.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.691972 | | 7 2 | 1 1 | 10 | | 0.691969 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.042212 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.042209 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.047874 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.047874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2758 % Double Excitation Contribution : 9.7242 % ||T1||/||T2|| : 3.0469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.666911 | | 7 2 | 2 1 | 11 | | 0.667012 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.101886 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.118771 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.118783 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.101869 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.064744 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.064750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190027 Printed all double excitations greater than 0.062367 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2062022061 5.6110474540 2 0.2460248253 6.6946760452 3 0.8707474573 23.6942436109 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.084471766539949 @@ 8 2 -109.044649147343435 @@ 8 3 -108.419926515282654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2395 % Double Excitation Contribution (+/-): 0.1921 % / 0.5684 % ||T1||/||T2|| : 11.4233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.697832 | | 7 2 | 1 1 | 10 | | 0.697837 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.020169 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.020169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0031 % Double Excitation Contribution (+/-): 0.2290 % / 0.7678 % ||T1||/||T2|| : 9.9656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698752 | | 7 2 | 1 1 | 10 | | -0.698751 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.023320 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.023316 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.023715 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.023715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3836 % Double Excitation Contribution (+/-): 0.5435 % / 2.0728 % ||T1||/||T2|| : 6.1009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.690516 | | 7 2 | 2 1 | 11 | | 0.690521 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.045498 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.054031 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.054034 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.045497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.032351 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.2906739725984266 Iter. 1: Coupled cluster CCSD energy : -108.9522029667462419 Iter. 2: Coupled cluster CCSD energy : -109.0960637397043627 Iter. 3: Coupled cluster CCSD energy : -109.1020821245794394 Iter. 4: Coupled cluster CCSD energy : -109.1112700172912611 Iter. 5: Coupled cluster CCSD energy : -109.1151036004967665 Iter. 6: Coupled cluster CCSD energy : -109.1163673192178862 Iter. 7: Coupled cluster CCSD energy : -109.1167249966966750 Iter. 8: Coupled cluster CCSD energy : -109.1168631822890802 Iter. 9: Coupled cluster CCSD energy : -109.1168724005027713 Iter. 10: Coupled cluster CCSD energy : -109.1168627420702961 Iter. 11: Coupled cluster CCSD energy : -109.1168698881172503 Iter. 12: Coupled cluster CCSD energy : -109.1168669477402347 Iter. 13: Coupled cluster CCSD energy : -109.1168668415489833 Iter. 14: Coupled cluster CCSD energy : -109.1168666513534333 Iter. 15: Coupled cluster CCSD energy : -109.1168665670497262 Iter. 16: Coupled cluster CCSD energy : -109.1168664984946446 Iter. 17: Coupled cluster CCSD energy : -109.1168664676919633 Iter. 18: Coupled cluster CCSD energy : -109.1168664856807595 Iter. 19: Coupled cluster CCSD energy : -109.1168664693919084 Iter. 20: Coupled cluster CCSD energy : -109.1168664670005342 CCSD energy converged to within 0.10D-07 is -109.116866467001 Final 2-norm of the CC vector function: 8.76236199D-09 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5914073733 Total RSTAR energy: -109.2906739726 Total CCSD energy: -109.1168664670 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2586793473 7.0390231071 2 0.3214642309 8.7474866975 3 0.3922140806 10.6726880401 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.858187119682484 @@ 1 2 -108.795402236072277 @@ 1 3 -108.724652386388499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9421 % Double Excitation Contribution : 99.0579 % ||T1||/||T2|| : 0.0975 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 | | -0.060546 | | 2 2 | 2 1 | 41 | | 0.021783 | | 3 3 | 1 1 | 47 | | -0.060547 | | 3 3 | 2 1 | 48 | | 0.021782 | | 5 5 | 1 2 | 68 | | 0.026250 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.397587 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.397586 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.744223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.019412 Printed all double excitations greater than 0.199056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0253 % Double Excitation Contribution : 99.9747 % ||T1||/||T2|| : 0.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | -0.011244 | | 3 3 | 5 1 | 51 | | -0.011244 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283512 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.567026 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283514 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283513 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.567025 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.003180 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7056 % Double Excitation Contribution : 94.2944 % ||T1||/||T2|| : 0.2460 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 | | -0.158150 | | 2 2 | 2 1 | 41 | | 0.054445 | | 3 3 | 1 1 | 47 | | 0.158150 | | 3 3 | 2 1 | 48 | | -0.054445 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.208303 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.208304 | | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.610774 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.610778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.047773 Printed all double excitations greater than 0.194211 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4485861417 12.2066498524 2 0.4654222701 12.6647842122 3 0.5573469526 15.1661820660 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.668280325323295 @@ 1 2 -108.651444196878089 @@ 1 3 -108.559519514380796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2095 % Double Excitation Contribution (+/-): 66.4426 % / 24.3479 % ||T1||/||T2|| : 0.3185 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 | | 0.085640 | | 3 3 | 1 1 | 47 | | 0.085640 | | 5 5 | 1 2 | 68 | | 0.266191 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.233310 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.300160 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.233310 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.300160 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.734667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.060694 Printed all double excitations greater than 0.190568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9035 % Double Excitation Contribution (+/-): 2.5551 % / 85.5415 % ||T1||/||T2|| : 0.3676 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 | | -0.334231 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.628330 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.628330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.069003 Printed all double excitations greater than 0.187720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2942 % Double Excitation Contribution (+/-): 0.8831 % / 4.8227 % ||T1||/||T2|| : 4.0652 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 | | -0.257529 | | 5 5 | 1 2 | 68 | | 0.906700 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.064542 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.077731 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.064542 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.077731 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.073463 | | 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | -0.061348 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.068899 | | 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | -0.061348 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.068899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194210 Printed all double excitations greater than 0.047774 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3565048245 9.7009897520 2 0.4060275402 11.0485713958 3 0.4542621502 12.3611019008 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.760361642508030 @@ 2 2 -108.710838926814176 @@ 2 3 -108.662604316811041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0321 % Double Excitation Contribution : 78.9679 % ||T1||/||T2|| : 0.5161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.442592 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.667479 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.188002 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.506488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.091722 Printed all double excitations greater than 0.177728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0368 % Double Excitation Contribution : 99.9632 % ||T1||/||T2|| : 0.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.009600 | | 1 2 | 8 1 | 29 | | 0.006516 | | 2 1 | 5 3 | 19 | | 0.009682 | | 4 3 | 1 1 | 35 | | 0.009599 | | 4 3 | 2 1 | 36 | | 0.006516 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.480591 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.480611 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.480602 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.480604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.003834 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3843 % Double Excitation Contribution : 87.6157 % ||T1||/||T2|| : 0.3760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.341533 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.264290 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.770940 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.354478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.070383 Printed all double excitations greater than 0.187207 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 1 3.72381069D-01 2.81657948D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.72381069D-01-2.81657948D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37238107 2 0.37238107 3 0.58978093 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00281658 2 -0.00281658 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3277706559 8.9190932517 2 0.3617832588 9.8446232555 3 0.4073964139 11.0858203434 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.789095811054523 @@ 2 2 -108.755083208216561 @@ 2 3 -108.709470053135604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9629 % Double Excitation Contribution (+/-): 6.3733 % / 91.6638 % ||T1||/||T2|| : 0.1415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.124128 | | 2 1 | 2 3 | 16 | | -0.042027 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.623672 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.242474 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.028021 Printed all double excitations greater than 0.198027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4175 % Double Excitation Contribution (+/-): 5.9339 % / 16.6486 % ||T1||/||T2|| : 1.8515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.868430 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.169092 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.236930 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.299356 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.162666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.175974 Printed all double excitations greater than 0.095042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7354 % Double Excitation Contribution (+/-): 15.2970 % / 14.9676 % ||T1||/||T2|| : 1.5180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.823439 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.381944 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.274093 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.110911 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.181916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.167015 Printed all double excitations greater than 0.110027 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3565047857 9.7009886974 2 0.4060275002 11.0485703068 3 0.4542622225 12.3611038694 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.760361681262921 @@ 3 2 -108.710838966837144 @@ 3 3 -108.662604244466465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0321 % Double Excitation Contribution : 78.9679 % ||T1||/||T2|| : 0.5161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.442591 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.188002 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.667479 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.506488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.091722 Printed all double excitations greater than 0.177728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0368 % Double Excitation Contribution : 99.9632 % ||T1||/||T2|| : 0.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.009598 | | 1 3 | 8 1 | 32 | | -0.006516 | | 3 1 | 5 3 | 19 | | 0.009682 | | 4 2 | 1 1 | 22 | | 0.009601 | | 4 2 | 2 1 | 23 | | 0.006516 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.480609 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.480592 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.480604 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.480605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.003834 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3841 % Double Excitation Contribution : 87.6159 % ||T1||/||T2|| : 0.3760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | -0.341529 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.264290 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.354478 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.770942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.070382 Printed all double excitations greater than 0.187207 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 1 3.72364979D-01 2.79929635D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.72364979D-01-2.79929635D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37236498 2 0.37236498 3 0.58978087 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00279930 2 -0.00279930 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3277706562 8.9190932593 2 0.3617832587 9.8446232533 3 0.4073964151 11.0858203757 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.789095810774185 @@ 3 2 -108.755083208298018 @@ 3 3 -108.709470051950305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9629 % Double Excitation Contribution (+/-): 6.3733 % / 91.6638 % ||T1||/||T2|| : 0.1415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.124128 | | 3 1 | 2 3 | 16 | | 0.042027 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.623682 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.242474 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.028021 Printed all double excitations greater than 0.198027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4175 % Double Excitation Contribution (+/-): 5.9339 % / 16.6486 % ||T1||/||T2|| : 1.8515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.868430 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.299355 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.169094 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.236930 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.162667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.175974 Printed all double excitations greater than 0.095042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7354 % Double Excitation Contribution (+/-): 15.2970 % / 14.9676 % ||T1||/||T2|| : 1.5180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.823439 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.274109 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.381944 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.181900 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.110895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.167015 Printed all double excitations greater than 0.110027 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3214640635 8.7474821407 2 0.3922123447 10.6726408030 3 0.3992858234 10.8651199498 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.795402403533856 @@ 4 2 -108.724654122319166 @@ 4 3 -108.717580643614340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0191 % Double Excitation Contribution : 99.9809 % ||T1||/||T2|| : 0.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009781 | | 3 2 | 5 1 | 14 | | -0.009781 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.493167 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.493166 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.493166 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.493167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.002767 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1766 % Double Excitation Contribution : 96.8234 % ||T1||/||T2|| : 0.1811 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 | | -0.118004 | | 2 3 | 2 1 | 18 | | 0.040629 | | 3 2 | 1 1 | 10 | | -0.118004 | | 3 2 | 2 1 | 11 | | 0.040629 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.199273 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.493122 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.418475 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493122 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.418475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.035646 Printed all double excitations greater than 0.196798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0088 % Double Excitation Contribution : 99.9912 % ||T1||/||T2|| : 0.0094 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 | | -0.003325 | | 2 3 | 5 1 | 21 | | -0.005278 | | 3 2 | 1 1 | 10 | | -0.003325 | | 3 2 | 5 1 | 14 | | -0.005278 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.449547 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.533212 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.449547 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.533212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2576487086 7.0109780017 2 0.3181233614 8.6565770131 3 0.4157228621 11.3123945252 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.859217758373021 @@ 4 2 -108.798743105605269 @@ 4 3 -108.701143604910257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1928 % Double Excitation Contribution (+/-): 0.0669 % / 99.7404 % ||T1||/||T2|| : 0.0439 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 | | 0.028104 | | 2 3 | 5 1 | 21 | | 0.009540 | | 3 2 | 1 1 | 10 | | 0.028104 | | 3 2 | 5 1 | 14 | | 0.009540 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.490214 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487065 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.490214 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.008781 Printed all double excitations greater than 0.199807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6787 % Double Excitation Contribution (+/-): 0.1521 % / 99.1692 % ||T1||/||T2|| : 0.0827 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 | | -0.055957 | | 3 2 | 1 1 | 10 | | 0.055957 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.494503 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.481528 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.494503 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.481528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.016476 Printed all double excitations greater than 0.199320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1411 % Double Excitation Contribution (+/-): 9.2661 % / 83.5929 % ||T1||/||T2|| : 0.2773 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 | | 0.176269 | | 2 3 | 2 1 | 18 | | -0.063651 | | 3 2 | 1 1 | 10 | | -0.176268 | | 3 2 | 2 1 | 11 | | 0.063651 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.274223 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.403073 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.193404 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.413780 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.403073 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.413779 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.193406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.053446 Printed all double excitations greater than 0.192727 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1859144286 5.0589889465 2 0.2882518001 7.8437304807 3 0.5713529191 15.5473038019 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.930952038412670 @@ 5 2 -108.828614666938662 @@ 5 3 -108.545513547872531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9464 % Double Excitation Contribution : 5.0536 % ||T1||/||T2|| : 4.3345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.684148 | | 7 3 | 1 1 | 51 | | 0.684148 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.086120 | | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.046454 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.086120 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.046454 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061572 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.061572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2314 % Double Excitation Contribution : 4.7686 % ||T1||/||T2|| : 4.4688 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 | | 0.689595 | | 6 2 | 1 1 | 43 | | -0.470590 | | 7 3 | 1 1 | 51 | | -0.470590 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.064577 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.044552 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.051691 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.044552 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.051691 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.046554 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.046554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2533 % Double Excitation Contribution : 7.7467 % ||T1||/||T2|| : 3.4509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.270695 | | 5 1 | 1 3 | 29 | | 0.650987 | | 5 1 | 2 3 | 30 | | 0.314137 | | 6 2 | 1 1 | 43 | | 0.365725 | | 7 3 | 1 1 | 51 | | 0.365725 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.097267 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.084285 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.084285 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.086827 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.086827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.192097 Printed all double excitations greater than 0.055666 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0292515490 0.7959751390 2 0.1042987382 2.8381130391 3 0.2852593927 7.7623029341 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.087614917983132 @@ 5 2 -109.012567728752117 @@ 5 3 -108.831607074305978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4337 % Double Excitation Contribution (+/-): 0.1605 % / 0.4059 % ||T1||/||T2|| : 13.2503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.692284 | | 7 3 | 1 1 | 51 | | 0.692284 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005394 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008233 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006300 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005989 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003419 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008233 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006300 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005989 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003419 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005394 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005176 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003962 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003137 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005396 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003734 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003722 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.006941 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004679 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004400 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003059 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003734 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003059 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003722 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004679 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004400 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003753 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009283 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005176 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008813 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003818 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003182 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003152 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007271 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003262 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.006941 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003962 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003137 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005396 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004453 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004453 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003041 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003041 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003541 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011678 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005915 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004130 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011678 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004130 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004244 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005358 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003590 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003077 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003607 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008091 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003487 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003129 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004244 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006669 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006818 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004987 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003170 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003082 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004326 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012376 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003263 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012111 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004353 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003082 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007943 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004326 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004481 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003139 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012111 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011678 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004130 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003541 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011678 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005915 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004130 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005358 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003590 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003077 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003607 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008091 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004244 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003487 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003129 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004244 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003082 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012111 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006669 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006818 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004987 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003170 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003082 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007943 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012111 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004353 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004326 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004326 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012376 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003263 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004481 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003139 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009283 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007271 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003262 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008813 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003818 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003182 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003753 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.003010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3109 % Double Excitation Contribution (+/-): 0.0863 % / 0.6028 % ||T1||/||T2|| : 12.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.697896 | | 7 3 | 1 1 | 51 | | -0.697896 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.022054 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.022054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9694 % Double Excitation Contribution (+/-): 0.1652 % / 0.8654 % ||T1||/||T2|| : 9.7993 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 | | 0.958546 | | 5 1 | 2 3 | 30 | | -0.206642 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.031151 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.031151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020304 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1848444450 5.0298732116 2 0.3380107127 9.1977393708 3 0.5749705746 15.6457452143 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.932022022013754 @@ 6 2 -108.778855754284805 @@ 6 3 -108.541895892420143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5985 % Double Excitation Contribution : 5.4015 % ||T1||/||T2|| : 4.1849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.964401 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066692 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.114702 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.065046 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.047821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194524 Printed all double excitations greater than 0.046482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9276 % Double Excitation Contribution : 4.0724 % ||T1||/||T2|| : 4.8534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.957830 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.043505 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.052868 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.050991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7517 % Double Excitation Contribution : 45.2483 % ||T1||/||T2|| : 1.1000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.711976 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.491702 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.181300 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.321419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.147989 Printed all double excitations greater than 0.134534 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1399590718 3.8084800770 2 0.2895859022 7.8800332458 3 0.5865714822 15.9614219698 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.976907395178529 @@ 6 2 -108.827280564827760 @@ 6 3 -108.530294984762961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8368 % Double Excitation Contribution (+/-): 0.1529 % / 1.0103 % ||T1||/||T2|| : 9.2180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.980888 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027301 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.038618 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0730 % Double Excitation Contribution (+/-): 0.1126 % / 0.8144 % ||T1||/||T2|| : 10.3381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.966166 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.020996 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.021259 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.019509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3177 % Double Excitation Contribution (+/-): 0.2896 % / 12.3927 % ||T1||/||T2|| : 2.6239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.913322 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.096391 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.131256 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.254873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.186888 Printed all double excitations greater than 0.071224 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1848444450 5.0298732116 2 0.3380107127 9.1977393708 3 0.5749705746 15.6457452143 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.932022022013754 @@ 7 2 -108.778855754284805 @@ 7 3 -108.541895892420143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5985 % Double Excitation Contribution : 5.4015 % ||T1||/||T2|| : 4.1849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.964401 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066692 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.065046 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.114702 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.047821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194524 Printed all double excitations greater than 0.046482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9276 % Double Excitation Contribution : 4.0724 % ||T1||/||T2|| : 4.8534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.957830 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.043505 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.052868 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.050991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7517 % Double Excitation Contribution : 45.2483 % ||T1||/||T2|| : 1.1000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.711976 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.181300 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.491702 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.321419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.147989 Printed all double excitations greater than 0.134534 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1399590718 3.8084800770 2 0.2895859022 7.8800332458 3 0.5865714822 15.9614219698 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.976907395178529 @@ 7 2 -108.827280564827774 @@ 7 3 -108.530294984762961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8368 % Double Excitation Contribution (+/-): 0.1529 % / 1.0103 % ||T1||/||T2|| : 9.2180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.980888 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.038618 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027301 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0730 % Double Excitation Contribution (+/-): 0.1126 % / 0.8144 % ||T1||/||T2|| : 10.3381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.966166 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.020996 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.021259 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.019509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3177 % Double Excitation Contribution (+/-): 0.2896 % / 12.3927 % ||T1||/||T2|| : 2.6239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.913322 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.131256 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.096391 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.254873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.186888 Printed all double excitations greater than 0.071224 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1623849577 4.4187194752 2 0.1859144928 5.0589906933 3 0.8067531156 21.9528689907 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.954481509254194 @@ 8 2 -108.930951974219496 @@ 8 3 -108.310113351418920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5588 % Double Excitation Contribution : 3.4412 % ||T1||/||T2|| : 5.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.689494 | | 7 2 | 1 1 | 10 | | 0.689495 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.042821 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.042821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9464 % Double Excitation Contribution : 5.0536 % ||T1||/||T2|| : 4.3345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.684149 | | 7 2 | 1 1 | 10 | | 0.684149 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.049161 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.049161 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.061570 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.061570 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.046398 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.046398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8017 % Double Excitation Contribution : 22.1983 % ||T1||/||T2|| : 1.8721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.617593 | | 7 2 | 2 1 | 11 | | 0.617615 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.141285 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.135055 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.135058 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.141281 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.166050 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.116067 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.166046 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.116065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.176411 Printed all double excitations greater than 0.094230 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1042986486 2.8381106009 2 0.1446820025 3.9369975593 3 0.7262498767 19.7622644274 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.012567818352807 @@ 8 2 -108.972184464463950 @@ 8 3 -108.390616590298521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3109 % Double Excitation Contribution (+/-): 0.0863 % / 0.6028 % ||T1||/||T2|| : 12.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.697896 | | 7 2 | 1 1 | 10 | | 0.697896 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.017115 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.017115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8833 % Double Excitation Contribution (+/-): 0.1008 % / 1.0158 % ||T1||/||T2|| : 9.4103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.697711 | | 7 2 | 1 1 | 10 | | -0.697711 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.022904 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.022904 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.030417 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.030417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6066 % Double Excitation Contribution (+/-): 0.7660 % / 95.6275 % ||T1||/||T2|| : 0.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.054096 | | 6 3 | 2 1 | 19 | | -0.056906 | | 7 2 | 2 1 | 11 | | -0.056908 | | 8 1 | 1 3 | 7 | | -0.158558 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.667697 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.667695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.037982 Printed all double excitations greater than 0.196360 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.1168664670005342 Iter. 1: Coupled cluster CC3 energy : -109.1955657968789097 Iter. 2: Coupled cluster CC3 energy : -109.1695133450212296 Iter. 3: Coupled cluster CC3 energy : -109.1720396660427497 Iter. 4: Coupled cluster CC3 energy : -109.1738393898425414 Iter. 5: Coupled cluster CC3 energy : -109.1746920199636719 Iter. 6: Coupled cluster CC3 energy : -109.1752802386645840 Iter. 7: Coupled cluster CC3 energy : -109.1755914370433231 Iter. 8: Coupled cluster CC3 energy : -109.1756262809014117 Iter. 9: Coupled cluster CC3 energy : -109.1756324035740562 Iter. 10: Coupled cluster CC3 energy : -109.1756293403240505 Iter. 11: Coupled cluster CC3 energy : -109.1756318539746786 Iter. 12: Coupled cluster CC3 energy : -109.1756322065303806 Iter. 13: Coupled cluster CC3 energy : -109.1756327985961121 Iter. 14: Coupled cluster CC3 energy : -109.1756331114681586 Iter. 15: Coupled cluster CC3 energy : -109.1756332448458835 Iter. 16: Coupled cluster CC3 energy : -109.1756333007899542 Iter. 17: Coupled cluster CC3 energy : -109.1756333023706702 CC3 energy converged to within 0.10D-07 is -109.175633302371 Final 2-norm of the CC vector function: 2.00279603D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5914073733 Total RSTAR energy: -109.1168664670 Total CC3 energy: -109.1756333024 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.392214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1895678073 5.1584024391 2 0.2633830927 7.1670185309 3 0.3192408031 8.6869841485 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.986065495039441 @@ 1 2 -108.912250209631225 @@ 1 3 -108.856392499275515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6780 % Double Excitation Contribution : 99.3220 % ||T1||/||T2|| : 0.0826 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 | | -0.051970 | | 2 2 | 2 1 | 41 | | 0.019321 | | 3 3 | 1 1 | 47 | | -0.051970 | | 3 3 | 2 1 | 48 | | 0.019321 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.398394 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.212163 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.398394 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.731690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.016469 Printed all double excitations greater than 0.199321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0242 % Double Excitation Contribution : 99.9758 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | -0.010994 | | 3 3 | 5 1 | 51 | | -0.010994 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283210 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.566429 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283210 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283214 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.566435 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.003110 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0357 % Double Excitation Contribution : 98.9643 % ||T1||/||T2|| : 0.1023 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 | | -0.064958 | | 2 2 | 2 1 | 41 | | 0.026013 | | 3 3 | 1 1 | 47 | | 0.064958 | | 3 3 | 2 1 | 48 | | -0.026013 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.447725 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.447725 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.444337 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.444338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8975 Printed all single excitations greater than 0.020354 Printed all double excitations greater than 0.198962 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192094 5.227131 2 0.265675 7.229372 3 0.322317 8.770697 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191990 5.224317 2 0.265580 7.226809 3 0.322194 8.767356 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191994 5.224430 2 0.265584 7.226911 3 0.322199 8.767489 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.853434007273052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6915 % Double Excitation Contribution : 99.3085 % ||T1||/||T2|| : 0.0834 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 | | -0.052520 | | 2 2 | 2 1 | 41 | | 0.019470 | | 3 3 | 1 1 | 47 | | -0.052520 | | 3 3 | 2 1 | 48 | | 0.019470 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.398561 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.212050 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.398561 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.731576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.016631 Printed all double excitations greater than 0.199307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0242 % Double Excitation Contribution : 99.9758 % ||T1||/||T2|| : 0.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | -0.011005 | | 3 3 | 5 1 | 51 | | -0.011005 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283210 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.566417 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283210 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283210 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.566416 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.003113 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1187 % Double Excitation Contribution : 98.8813 % ||T1||/||T2|| : 0.1064 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 | | -0.067744 | | 2 2 | 2 1 | 41 | | 0.026775 | | 3 3 | 1 1 | 47 | | 0.067744 | | 3 3 | 2 1 | 48 | | -0.026776 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.453322 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.453322 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.438772 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.438771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8981 Printed all single excitations greater than 0.021154 Printed all double excitations greater than 0.198878 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= 0.265584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193878 5.275701 2 0.267283 7.273137 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= 0.267283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193824 5.274210 2 0.267233 7.271776 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.908400439631819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7010 % Double Excitation Contribution : 99.2990 % ||T1||/||T2|| : 0.0840 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 | | -0.052904 | | 2 2 | 2 1 | 41 | | 0.019577 | | 3 3 | 1 1 | 47 | | -0.052904 | | 3 3 | 2 1 | 48 | | 0.019577 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.398683 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.211972 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.398683 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.731480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.016745 Printed all double excitations greater than 0.199298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0242 % Double Excitation Contribution : 99.9758 % ||T1||/||T2|| : 0.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | -0.011011 | | 3 3 | 5 1 | 51 | | -0.011011 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283206 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.566410 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283206 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283206 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.566409 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.003114 Printed all double excitations greater than 0.199976 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196147 5.337434 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196061 5.335090 Converged root to diff. 0.000086 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.979572329131400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7128 % Double Excitation Contribution : 99.2872 % ||T1||/||T2|| : 0.0847 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 | | -0.053370 | | 2 2 | 2 1 | 41 | | 0.019710 | | 3 3 | 1 1 | 47 | | -0.053370 | | 3 3 | 2 1 | 48 | | 0.019710 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.398843 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.211857 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.398843 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.731372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.016885 Printed all double excitations greater than 0.199286 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.557347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3560037986 9.6873561433 2 0.3705755390 10.0838733695 3 0.5392783777 14.6745111324 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.819629503791845 @@ 1 2 -108.805057763409465 @@ 1 3 -108.636354924645801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1294 % Double Excitation Contribution (+/-): 57.8288 % / 37.0419 % ||T1||/||T2|| : 0.2325 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 | | 0.219778 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.237164 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.308553 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.237164 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.308553 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.669678 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.273890 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.273890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.045296 Printed all double excitations greater than 0.194803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4547 % Double Excitation Contribution (+/-): 10.1964 % / 86.3489 % ||T1||/||T2|| : 0.1892 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 | | -0.038999 | | 5 5 | 1 2 | 68 | | -0.169833 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.272826 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.623839 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.623839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.037174 Printed all double excitations greater than 0.196515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1206 % Double Excitation Contribution (+/-): 4.4360 % / 13.4434 % ||T1||/||T2|| : 2.1431 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 | | -0.280974 | | 5 5 | 1 2 | 68 | | 0.821512 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.100805 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.209128 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.100805 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.209128 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.170484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.181241 Printed all double excitations greater than 0.084568 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356993 9.714272 2 0.371402 10.106350 3 0.539676 14.685333 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356972 9.713702 2 0.371384 10.105861 3 0.539677 14.685367 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.635955973617030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1812 % Double Excitation Contribution (+/-): 57.6210 % / 37.1978 % ||T1||/||T2|| : 0.2338 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 | | 0.220811 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.236698 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.308049 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.236698 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.308049 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.668514 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.275771 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.275771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.045524 Printed all double excitations greater than 0.194750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4441 % Double Excitation Contribution (+/-): 10.2926 % / 86.2632 % ||T1||/||T2|| : 0.1889 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 | | -0.039117 | | 5 5 | 1 2 | 68 | | -0.169592 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.274227 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.623386 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.623386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.037117 Printed all double excitations greater than 0.196526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5226 % Double Excitation Contribution (+/-): 4.2811 % / 13.1963 % ||T1||/||T2|| : 2.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.280987 | | 5 5 | 1 2 | 68 | | 0.824027 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.100105 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.206541 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.100105 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.206541 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.168232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.181684 Printed all double excitations greater than 0.083612 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365392 9.942820 2 0.378481 10.298983 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365065 9.933922 2 0.378200 10.291352 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365077 9.934255 2 0.378212 10.291681 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.797420979495854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6536 % Double Excitation Contribution (+/-): 55.6917 % / 38.6547 % ||T1||/||T2|| : 0.2448 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 | | 0.229953 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.232384 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.303309 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.232384 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.303309 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.657528 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.292740 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.292739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.047555 Printed all double excitations greater than 0.194264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3506 % Double Excitation Contribution (+/-): 11.2045 % / 85.4449 % ||T1||/||T2|| : 0.1862 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 | | -0.040153 | | 5 5 | 1 2 | 68 | | -0.167342 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.287083 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.619069 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.619069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.036610 Printed all double excitations greater than 0.196621 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365684 9.950758 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365658 9.950051 Converged root to diff. 0.000026 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.809975661934715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6754 % Double Excitation Contribution (+/-): 55.6675 % / 38.6571 % ||T1||/||T2|| : 0.2453 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 | | 0.230336 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.232352 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.303260 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.232352 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.303260 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.657380 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.292806 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.292804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.047646 Printed all double excitations greater than 0.194242 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.454262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2702357824 7.3534897015 2 0.3219215919 8.7599321231 3 0.3686746834 10.0321484585 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.905397519993755 @@ 2 2 -108.853711710456466 @@ 2 3 -108.806958618969404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8927 % Double Excitation Contribution : 92.1073 % ||T1||/||T2|| : 0.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.069483 | | 6 5 | 1 2 | 46 | | 0.266152 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.704384 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.220148 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.569393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.056188 Printed all double excitations greater than 0.191945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0308 % Double Excitation Contribution : 99.9692 % ||T1||/||T2|| : 0.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.008544 | | 1 2 | 8 1 | 29 | | 0.005611 | | 2 1 | 5 3 | 19 | | 0.009596 | | 4 3 | 1 1 | 35 | | 0.008544 | | 4 3 | 2 1 | 36 | | 0.005611 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.489271 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.489271 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489271 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.489271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.003509 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3610 % Double Excitation Contribution : 98.6390 % ||T1||/||T2|| : 0.1175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.037505 | | 6 5 | 1 2 | 46 | | -0.104491 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.422955 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.826760 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.234824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.023332 Printed all double excitations greater than 0.198634 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274394 7.466642 2 0.325924 8.868848 3 0.372734 10.142613 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274207 7.461566 2 0.325741 8.863870 3 0.372549 10.137587 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274217 7.461813 2 0.325750 8.864098 3 0.372558 10.137815 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.803075453225659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2035 % Double Excitation Contribution : 91.7965 % ||T1||/||T2|| : 0.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.070675 | | 6 5 | 1 2 | 46 | | 0.271491 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.703785 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.219115 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.568028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.057283 Printed all double excitations greater than 0.191621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution : 99.9690 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.008579 | | 1 2 | 8 1 | 29 | | 0.005646 | | 2 1 | 5 3 | 19 | | 0.009603 | | 4 3 | 1 1 | 35 | | 0.008579 | | 4 3 | 2 1 | 36 | | 0.005646 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.489016 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.489016 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489016 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.489016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.003520 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4620 % Double Excitation Contribution : 98.5380 % ||T1||/||T2|| : 0.1218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.037931 | | 6 5 | 1 2 | 46 | | -0.108796 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.419589 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.826842 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.237402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.024182 Printed all double excitations greater than 0.198533 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= 0.325750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276349 7.519831 2 0.327816 8.920332 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= 0.327816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276258 7.517365 2 0.327727 8.917892 Converged root to diff. 0.000090 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.847906785424655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3654 % Double Excitation Contribution : 91.6346 % ||T1||/||T2|| : 0.3021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.071263 | | 6 5 | 1 2 | 46 | | 0.274237 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.703410 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.218629 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.567339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.057846 Printed all double excitations greater than 0.191452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution : 99.9689 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.008604 | | 1 2 | 8 1 | 29 | | 0.005663 | | 2 1 | 5 3 | 19 | | 0.009608 | | 4 3 | 1 1 | 35 | | 0.008604 | | 4 3 | 2 1 | 36 | | 0.005663 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.488890 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.488890 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.488890 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.488890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.003528 Printed all double excitations greater than 0.199969 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278509 7.578612 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278415 7.576053 Converged root to diff. 0.000094 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.897218473589348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5379 % Double Excitation Contribution : 91.4621 % ||T1||/||T2|| : 0.3055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.071890 | | 6 5 | 1 2 | 46 | | 0.277130 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.703124 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.218086 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.566501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.058439 Printed all double excitations greater than 0.191272 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.407396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2370300553 6.4499159052 2 0.2810295134 7.6472020643 3 0.3456543894 9.4057343944 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.938603247028041 @@ 2 2 -108.894603788940145 @@ 2 3 -108.829978912949642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1224 % Double Excitation Contribution (+/-): 5.3473 % / 92.5303 % ||T1||/||T2|| : 0.1473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.103114 | | 2 1 | 2 3 | 16 | | -0.040959 | | 6 5 | 1 2 | 46 | | -0.087931 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.634246 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.220632 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.029137 Printed all double excitations greater than 0.197866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1206 % Double Excitation Contribution (+/-): 31.4115 % / 50.4679 % ||T1||/||T2|| : 0.4704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.419376 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.195077 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.550183 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.564775 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.348430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.085137 Printed all double excitations greater than 0.180974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4029 % Double Excitation Contribution (+/-): 1.0005 % / 94.5966 % ||T1||/||T2|| : 0.2146 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 | | 0.049379 | | 2 1 | 1 3 | 15 | | -0.068559 | | 6 5 | 1 2 | 46 | | -0.186214 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.421142 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.804105 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.225736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.041966 Printed all double excitations greater than 0.195548 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239995 6.530594 2 0.284411 7.739213 3 0.348579 9.485329 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239858 6.526864 2 0.284260 7.735118 3 0.348447 9.481733 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239864 6.527038 2 0.284271 7.735420 3 0.348457 9.482004 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.827176047113610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0747 % Double Excitation Contribution (+/-): 5.3610 % / 92.5644 % ||T1||/||T2|| : 0.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.104191 | | 2 1 | 2 3 | 16 | | -0.040970 | | 6 5 | 1 2 | 46 | | -0.083743 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.634415 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.220971 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.028807 Printed all double excitations greater than 0.197914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8416 % Double Excitation Contribution (+/-): 31.0736 % / 50.0848 % ||T1||/||T2|| : 0.4818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.427638 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.195890 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.547200 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.562630 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.346168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.086814 Printed all double excitations greater than 0.180176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1711 % Double Excitation Contribution (+/-): 1.0844 % / 93.7445 % ||T1||/||T2|| : 0.2335 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 | | 0.051083 | | 2 1 | 1 3 | 15 | | -0.069030 | | 6 5 | 1 2 | 46 | | -0.204967 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.419623 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.800487 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.222255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.045480 Printed all double excitations greater than 0.194760 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= 0.284271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242777 6.606302 2 0.287564 7.825010 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= 0.287564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242631 6.602330 2 0.287405 7.820677 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= 0.287405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242639 6.602530 2 0.287419 7.821079 Converged root to diff. -0.000015 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.888213946267882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0336 % Double Excitation Contribution (+/-): 5.3742 % / 92.5922 % ||T1||/||T2|| : 0.1441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.105230 | | 2 1 | 2 3 | 16 | | -0.040997 | | 6 5 | 1 2 | 46 | | -0.079773 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.634608 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.221291 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.028521 Printed all double excitations greater than 0.197956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5706 % Double Excitation Contribution (+/-): 30.7298 % / 49.6997 % ||T1||/||T2|| : 0.4933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.435836 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.196601 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.544142 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.560427 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.343984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.088477 Printed all double excitations greater than 0.179365 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244578 6.655303 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244495 6.653060 Converged root to diff. 0.000082 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.931137828738514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0099 % Double Excitation Contribution (+/-): 5.3806 % / 92.6094 % ||T1||/||T2|| : 0.1432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.105916 | | 2 1 | 2 3 | 16 | | -0.041022 | | 6 5 | 1 2 | 46 | | -0.077250 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.634711 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.221453 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.028354 Printed all double excitations greater than 0.197980 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.454262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2702357790 7.3534896089 2 0.3219215884 8.7599320273 3 0.3686746799 10.0321483625 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.905397523396744 @@ 3 2 -108.853711713975770 @@ 3 3 -108.806958622498200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8927 % Double Excitation Contribution : 92.1073 % ||T1||/||T2|| : 0.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.069483 | | 7 5 | 1 2 | 46 | | 0.266152 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.220148 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.704384 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.569393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.056188 Printed all double excitations greater than 0.191945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0308 % Double Excitation Contribution : 99.9692 % ||T1||/||T2|| : 0.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.008544 | | 1 3 | 8 1 | 32 | | -0.005611 | | 3 1 | 5 3 | 19 | | 0.009596 | | 4 2 | 1 1 | 22 | | 0.008544 | | 4 2 | 2 1 | 23 | | 0.005611 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.489271 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.489271 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489271 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.489271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.003509 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3610 % Double Excitation Contribution : 98.6390 % ||T1||/||T2|| : 0.1175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.037505 | | 7 5 | 1 2 | 46 | | -0.104491 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.422955 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.234824 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.826760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.023332 Printed all double excitations greater than 0.198634 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274394 7.466642 2 0.325924 8.868848 3 0.372734 10.142613 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274207 7.461566 2 0.325741 8.863870 3 0.372549 10.137587 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274217 7.461813 2 0.325750 8.864098 3 0.372558 10.137815 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.803075453235351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2035 % Double Excitation Contribution : 91.7965 % ||T1||/||T2|| : 0.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.070675 | | 7 5 | 1 2 | 46 | | 0.271491 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.219115 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.703785 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.568028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.057283 Printed all double excitations greater than 0.191621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution : 99.9690 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.008579 | | 1 3 | 8 1 | 32 | | -0.005646 | | 3 1 | 5 3 | 19 | | 0.009603 | | 4 2 | 1 1 | 22 | | 0.008579 | | 4 2 | 2 1 | 23 | | 0.005646 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.489016 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.489016 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489016 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.489016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.003520 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4620 % Double Excitation Contribution : 98.5380 % ||T1||/||T2|| : 0.1218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.037931 | | 7 5 | 1 2 | 46 | | -0.108796 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.419589 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.237402 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.826842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.024182 Printed all double excitations greater than 0.198533 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= 0.325750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276349 7.519831 2 0.327816 8.920332 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= 0.327816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276258 7.517365 2 0.327727 8.917892 Converged root to diff. 0.000090 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.847906785423930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3654 % Double Excitation Contribution : 91.6346 % ||T1||/||T2|| : 0.3021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.071263 | | 7 5 | 1 2 | 46 | | 0.274237 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.218629 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.703410 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.567339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.057846 Printed all double excitations greater than 0.191452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution : 99.9689 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.008604 | | 1 3 | 8 1 | 32 | | -0.005663 | | 3 1 | 5 3 | 19 | | 0.009608 | | 4 2 | 1 1 | 22 | | 0.008604 | | 4 2 | 2 1 | 23 | | 0.005663 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.488890 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.488890 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.488890 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.488890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.003528 Printed all double excitations greater than 0.199969 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278509 7.578612 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278415 7.576053 Converged root to diff. 0.000094 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.897218473589362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5379 % Double Excitation Contribution : 91.4621 % ||T1||/||T2|| : 0.3055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.071890 | | 7 5 | 1 2 | 46 | | 0.277130 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.218086 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.703124 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.566501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.058439 Printed all double excitations greater than 0.191272 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.407396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2370300170 6.4499148624 2 0.2810294999 7.6472016952 3 0.3019404595 8.2162178516 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.938603285350823 @@ 3 2 -108.894603802505088 @@ 3 3 -108.873692842885617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1223 % Double Excitation Contribution (+/-): 5.3474 % / 92.5303 % ||T1||/||T2|| : 0.1473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.103118 | | 3 1 | 2 3 | 16 | | 0.040958 | | 7 5 | 1 2 | 46 | | 0.087926 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.634245 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.220635 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.029136 Printed all double excitations greater than 0.197866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1207 % Double Excitation Contribution (+/-): 31.4115 % / 50.4678 % ||T1||/||T2|| : 0.4704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.419377 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.564775 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.195077 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.550183 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.348430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.085137 Printed all double excitations greater than 0.180974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1862 % Double Excitation Contribution (+/-): 0.1409 % / 99.6730 % ||T1||/||T2|| : 0.0432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.024988 | | 1 3 | 8 1 | 32 | | 0.009714 | | 3 1 | 5 3 | 19 | | 0.018787 | | 4 2 | 1 1 | 22 | | -0.024991 | | 4 2 | 2 1 | 23 | | -0.009713 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.490791 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.490794 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490797 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.490796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.008629 Printed all double excitations greater than 0.199814 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241992 6.584928 2 0.286677 7.800872 3 0.306898 8.351132 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241770 6.578908 2 0.286426 7.794059 3 0.306677 8.345098 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241780 6.579181 2 0.286436 7.794314 3 0.306687 8.345369 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.868946628048235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0462 % Double Excitation Contribution (+/-): 5.3723 % / 92.5815 % ||T1||/||T2|| : 0.1445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.104910 | | 3 1 | 2 3 | 16 | | 0.040997 | | 7 5 | 1 2 | 46 | | 0.081012 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.634564 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.221238 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.028609 Printed all double excitations greater than 0.197943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3281 % Double Excitation Contribution (+/-): 30.8446 % / 49.8273 % ||T1||/||T2|| : 0.4895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.433126 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.561158 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.196419 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.545166 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.344686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.087927 Printed all double excitations greater than 0.179635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1890 % Double Excitation Contribution (+/-): 0.1405 % / 99.6704 % ||T1||/||T2|| : 0.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.025248 | | 1 3 | 8 1 | 32 | | 0.009746 | | 3 1 | 5 3 | 19 | | 0.018812 | | 4 2 | 1 1 | 22 | | -0.025248 | | 4 2 | 2 1 | 23 | | -0.009746 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.490704 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.490704 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490704 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.490705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.008696 Printed all double excitations greater than 0.199811 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= 0.286436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242682 6.603722 2 0.287454 7.822031 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= 0.287454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242637 6.602495 2 0.287412 7.820886 Converged root to diff. 0.000042 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.888221023448665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0350 % Double Excitation Contribution (+/-): 5.3739 % / 92.5911 % ||T1||/||T2|| : 0.1441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.105252 | | 3 1 | 2 3 | 16 | | 0.041005 | | 7 5 | 1 2 | 46 | | 0.079827 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.634591 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.221285 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.028531 Printed all double excitations greater than 0.197955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5577 % Double Excitation Contribution (+/-): 30.7372 % / 49.7052 % ||T1||/||T2|| : 0.4931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.435691 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.560456 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.196610 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.544207 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.344019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.088448 Printed all double excitations greater than 0.179379 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244578 6.655304 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244495 6.653060 Converged root to diff. 0.000082 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.931137845380320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0100 % Double Excitation Contribution (+/-): 5.3803 % / 92.6097 % ||T1||/||T2|| : 0.1432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.105916 | | 3 1 | 2 3 | 16 | | 0.041022 | | 7 5 | 1 2 | 46 | | 0.077253 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.634708 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.221447 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.028355 Printed all double excitations greater than 0.197980 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.399286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2631552199 7.1608177947 2 0.3189323483 8.6785906653 3 0.3305979742 8.9960284953 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.912478082503128 @@ 4 2 -108.856700954118352 @@ 4 3 -108.845035328158517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0183 % Double Excitation Contribution : 99.9817 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009564 | | 3 2 | 5 1 | 14 | | -0.009564 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.492787 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.492787 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.492787 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.492787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.002705 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5458 % Double Excitation Contribution : 99.4542 % ||T1||/||T2|| : 0.0741 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 | | 0.047135 | | 2 3 | 2 1 | 18 | | -0.018901 | | 3 2 | 1 1 | 10 | | 0.047135 | | 3 2 | 2 1 | 11 | | -0.018901 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.286550 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.650123 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.650123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.014775 Printed all double excitations greater than 0.199453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9447 % Double Excitation Contribution : 99.0553 % ||T1||/||T2|| : 0.0977 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 | | -0.063668 | | 2 3 | 2 1 | 18 | | 0.023707 | | 3 2 | 1 1 | 10 | | -0.063668 | | 3 2 | 2 1 | 11 | | 0.023707 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.671783 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.671783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.019439 Printed all double excitations greater than 0.199053 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265326 7.219892 2 0.321854 8.758094 3 0.332904 9.058779 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265255 7.217948 2 0.321759 8.755514 3 0.332828 9.056721 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.842804909928020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0183 % Double Excitation Contribution : 99.9817 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009573 | | 3 2 | 5 1 | 14 | | -0.009573 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.492779 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.492779 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.492779 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.492779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.002708 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5872 % Double Excitation Contribution : 99.4128 % ||T1||/||T2|| : 0.0769 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 | | 0.049053 | | 2 3 | 2 1 | 18 | | -0.019427 | | 3 2 | 1 1 | 10 | | 0.049053 | | 3 2 | 2 1 | 11 | | -0.019427 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.282397 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.650566 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.650566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.015326 Printed all double excitations greater than 0.199412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9550 % Double Excitation Contribution : 99.0450 % ||T1||/||T2|| : 0.0982 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 | | -0.064090 | | 2 3 | 2 1 | 18 | | 0.023680 | | 3 2 | 1 1 | 10 | | -0.064090 | | 3 2 | 2 1 | 11 | | 0.023680 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.671588 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.671588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.019545 Printed all double excitations greater than 0.199043 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265598 7.227278 2 0.322215 8.767925 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265584 7.226897 2 0.322197 8.767422 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.853436461950068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0183 % Double Excitation Contribution : 99.9817 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009572 | | 3 2 | 5 1 | 14 | | -0.009572 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.492778 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.492778 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.492778 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.492778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.002707 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5924 % Double Excitation Contribution : 99.4076 % ||T1||/||T2|| : 0.0772 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 | | 0.049292 | | 2 3 | 2 1 | 18 | | -0.019483 | | 3 2 | 1 1 | 10 | | 0.049292 | | 3 2 | 2 1 | 11 | | -0.019483 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.281637 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.650695 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.650695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.015393 Printed all double excitations greater than 0.199407 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267283 7.273139 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267233 7.271772 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.908400606001408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution : 99.9816 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009579 | | 3 2 | 5 1 | 14 | | -0.009579 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.492772 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.492772 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.492772 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.492772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.002709 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.415723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920010368 5.2246139807 2 0.2444200633 6.6510082517 3 0.3461552552 9.4193636459 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.983632265582870 @@ 4 2 -108.931213239048546 @@ 4 3 -108.829478047157892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1928 % Double Excitation Contribution (+/-): 0.0619 % / 99.7453 % ||T1||/||T2|| : 0.0439 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 | | 0.028425 | | 2 3 | 5 1 | 21 | | 0.009329 | | 3 2 | 1 1 | 10 | | 0.028425 | | 3 2 | 5 1 | 14 | | 0.009329 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.484219 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.491025 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.484219 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.491025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008781 Printed all double excitations greater than 0.199807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5421 % Double Excitation Contribution (+/-): 0.1993 % / 99.2586 % ||T1||/||T2|| : 0.0738 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 | | -0.050124 | | 3 2 | 1 1 | 10 | | 0.050124 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.463531 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.504708 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.463531 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.504708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.014725 Printed all double excitations greater than 0.199457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4536 % Double Excitation Contribution (+/-): 9.6399 % / 87.9064 % ||T1||/||T2|| : 0.1586 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 | | 0.100537 | | 2 3 | 2 1 | 18 | | -0.043006 | | 3 2 | 1 1 | 10 | | -0.100537 | | 3 2 | 2 1 | 11 | | 0.043006 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.439861 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.423076 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.200977 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.339144 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.423076 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.339144 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.200977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.031328 Printed all double excitations greater than 0.197531 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194416 5.290333 2 0.247236 6.727636 3 0.349059 9.498374 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194317 5.287642 2 0.247123 6.724564 3 0.348942 9.495203 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194321 5.287750 2 0.247128 6.724688 3 0.348947 9.495323 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.826686603861688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1923 % Double Excitation Contribution (+/-): 0.0618 % / 99.7459 % ||T1||/||T2|| : 0.0439 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 | | 0.028383 | | 2 3 | 5 1 | 21 | | 0.009334 | | 3 2 | 1 1 | 10 | | 0.028383 | | 3 2 | 5 1 | 14 | | 0.009334 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.484331 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490912 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.484331 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008771 Printed all double excitations greater than 0.199808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5443 % Double Excitation Contribution (+/-): 0.1948 % / 99.2609 % ||T1||/||T2|| : 0.0740 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 | | -0.050215 | | 3 2 | 1 1 | 10 | | 0.050215 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.464857 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.503796 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.464857 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.503796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.014755 Printed all double excitations greater than 0.199455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5914 % Double Excitation Contribution (+/-): 9.6868 % / 87.7218 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.103593 | | 2 3 | 2 1 | 18 | | -0.043676 | | 3 2 | 1 1 | 10 | | -0.103593 | | 3 2 | 2 1 | 11 | | 0.043676 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.431774 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.422703 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.201390 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.343203 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.422703 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.343203 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.201390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.032196 Printed all double excitations greater than 0.197392 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197641 5.378074 2 0.250965 6.829096 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197519 5.374773 2 0.250826 6.825315 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197524 5.374893 2 0.250831 6.825451 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.924802568245113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1922 % Double Excitation Contribution (+/-): 0.0616 % / 99.7462 % ||T1||/||T2|| : 0.0439 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 | | 0.028358 | | 2 3 | 5 1 | 21 | | 0.009353 | | 3 2 | 1 1 | 10 | | 0.028358 | | 3 2 | 5 1 | 14 | | 0.009353 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.484607 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490638 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.484607 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008767 Printed all double excitations greater than 0.199808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5474 % Double Excitation Contribution (+/-): 0.1891 % / 99.2635 % ||T1||/||T2|| : 0.0742 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 | | -0.050346 | | 3 2 | 1 1 | 10 | | 0.050346 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.466670 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.502508 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.466670 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.502508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.014798 Printed all double excitations greater than 0.199452 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199171 5.419713 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199121 5.418346 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.976512733931884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1920 % Double Excitation Contribution (+/-): 0.0616 % / 99.7464 % ||T1||/||T2|| : 0.0439 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 | | 0.028337 | | 2 3 | 5 1 | 21 | | 0.009359 | | 3 2 | 1 1 | 10 | | 0.028337 | | 3 2 | 5 1 | 14 | | 0.009359 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.484664 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490578 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.484664 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008763 Printed all double excitations greater than 0.199808 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.571353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1290361279 3.5112516538 2 0.1322831304 3.5996070870 3 0.4288992486 11.6709422422 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.046597174449914 @@ 5 2 -109.043350171925411 @@ 5 3 -108.746734053727536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3779 % Double Excitation Contribution : 3.6221 % ||T1||/||T2|| : 5.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.692392 | | 7 3 | 1 1 | 51 | | 0.692392 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.039354 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.072463 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.039354 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.072463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7610 % Double Excitation Contribution : 3.2390 % ||T1||/||T2|| : 5.4657 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 | | 0.294776 | | 6 2 | 1 1 | 43 | | -0.653701 | | 7 3 | 1 1 | 51 | | -0.653701 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.037677 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.037677 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061403 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196734 Printed all double excitations greater than 0.035994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1979 % Double Excitation Contribution : 7.8021 % ||T1||/||T2|| : 3.4376 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 | | 0.895904 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.112489 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.072151 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.072151 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.077989 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.077989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9154 Printed all single excitations greater than 0.192039 Printed all double excitations greater than 0.055865 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140872 3.833321 2 0.169567 4.614145 3 0.443449 12.066868 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139809 3.804408 2 0.166444 4.529182 3 0.442075 12.029463 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.442075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139909 3.807130 2 0.166746 4.537385 3 0.442205 12.033018 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.442205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139900 3.806878 2 0.166720 4.536676 3 0.442194 12.032715 Converged root to diff. 0.000011 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.733439153141816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2647 % Double Excitation Contribution : 3.7353 % ||T1||/||T2|| : 5.0766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.691790 | | 7 3 | 1 1 | 51 | | 0.691790 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.039451 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.072073 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.039451 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.072073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6598 % Double Excitation Contribution : 3.3402 % ||T1||/||T2|| : 5.3794 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 | | 0.357824 | | 6 2 | 1 1 | 43 | | -0.636818 | | 7 3 | 1 1 | 51 | | -0.636818 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.038985 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.038985 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061544 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196631 Printed all double excitations greater than 0.036553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1299 % Double Excitation Contribution : 7.8701 % ||T1||/||T2|| : 3.4214 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 | | 0.877386 | | 6 2 | 1 1 | 43 | | 0.202973 | | 7 3 | 1 1 | 51 | | 0.202973 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.112951 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.073921 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.073921 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.080434 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.080434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.191969 Printed all double excitations greater than 0.056107 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= 0.166720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156115 4.248112 2 0.209657 5.705055 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= 0.209657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154029 4.191330 2 0.204678 5.569565 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= 0.204678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154277 4.198100 2 0.205279 5.585920 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= 0.205279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154249 4.197320 2 0.205216 5.584200 Converged root to diff. 0.000063 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.970417714945825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1014 % Double Excitation Contribution : 3.8986 % ||T1||/||T2|| : 4.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.690913 | | 7 3 | 1 1 | 51 | | 0.690913 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.042966 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.042966 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.071334 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.071334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4227 % Double Excitation Contribution : 3.5773 % ||T1||/||T2|| : 5.1917 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 | | 0.441736 | | 6 2 | 1 1 | 43 | | -0.608430 | | 7 3 | 1 1 | 51 | | -0.608430 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.042712 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.040985 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.040985 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060616 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037828 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156697 4.263945 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156585 4.260903 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156590 4.261038 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.019043018839483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0741 % Double Excitation Contribution : 3.9259 % ||T1||/||T2|| : 4.9469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.690764 | | 7 3 | 1 1 | 51 | | 0.690764 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.044198 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.044198 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.071188 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.071188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039628 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.285259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0373231854 1.0156155376 2 0.0899256270 2.4470007863 3 0.2758110981 7.5052017596 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.138310116981614 @@ 5 2 -109.085707675383787 @@ 5 3 -108.899822204278109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3666 % Double Excitation Contribution (+/-): 0.1475 % / 0.4859 % ||T1||/||T2|| : 12.5252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.695080 | | 7 3 | 1 1 | 51 | | 0.695080 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005189 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.003479 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008052 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006341 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006059 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003416 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008052 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006341 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006059 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003416 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005189 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003479 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009320 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005336 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003255 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004178 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005536 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003888 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010826 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005009 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004720 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003200 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005336 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003255 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003888 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003200 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005009 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004720 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004334 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003677 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009320 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009457 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004326 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003422 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003539 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.005211 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010826 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004178 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005536 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004274 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004274 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003987 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012591 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006287 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004261 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012591 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004261 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004467 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005493 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004131 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003569 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003814 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008488 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003826 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003677 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004467 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006215 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006825 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005117 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003258 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004443 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015070 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003815 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013005 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004495 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008290 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004443 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004728 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003236 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013005 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012591 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004261 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003987 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012591 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006287 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004261 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005493 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004131 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003569 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003814 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008488 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004467 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003826 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003677 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004467 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013005 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006215 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006825 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005117 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003258 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008290 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013005 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004495 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004443 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004443 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015070 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003815 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004728 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003236 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003677 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005211 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009457 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004326 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003422 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004334 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3719 % Double Excitation Contribution (+/-): 0.0993 % / 0.5289 % ||T1||/||T2|| : 12.5777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.700346 | | 7 3 | 1 1 | 51 | | -0.700346 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004788 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007456 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005641 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006331 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.007456 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005641 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006331 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004788 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009899 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.008302 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003348 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005395 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012905 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005159 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004147 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004843 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003827 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009193 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004303 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005284 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004473 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005023 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004136 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005395 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003827 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004303 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005284 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005023 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006142 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009899 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012905 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005159 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004473 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004136 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003216 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.008302 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003348 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009193 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004147 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004843 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003825 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003825 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003170 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.003170 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003783 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012474 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006232 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004268 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004489 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003226 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003637 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004036 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003688 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007677 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003817 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003387 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003582 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003796 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006075 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003621 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003313 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004070 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004417 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004908 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005972 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014467 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003648 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012731 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004456 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003505 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004180 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003803 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004527 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003175 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003783 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012474 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006232 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004268 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004489 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.003226 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003637 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004036 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003688 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007677 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003817 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003387 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003582 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003505 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004180 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003803 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003796 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.006075 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004908 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003621 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003313 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004070 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012731 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004456 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004417 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005972 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014467 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003648 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004527 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003175 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005897 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006592 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008112 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004848 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005698 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007318 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003611 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005897 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006592 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006142 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008112 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.003216 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003611 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004848 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005698 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.003170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8727 % Double Excitation Contribution (+/-): 0.1652 % / 0.9621 % ||T1||/||T2|| : 9.3653 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 | | 0.962597 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.031917 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.031917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021235 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= 0.275811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037402 1.017760 2 0.090274 2.456481 3 0.275977 7.509718 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= 0.275977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037401 1.017727 2 0.090268 2.456318 3 0.275974 7.509644 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.899658970669137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3668 % Double Excitation Contribution (+/-): 0.1475 % / 0.4858 % ||T1||/||T2|| : 12.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.695061 | | 7 3 | 1 1 | 51 | | 0.695061 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005192 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.003479 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008059 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006347 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006060 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003418 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008059 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006347 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006060 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003418 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005192 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003479 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009311 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005325 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003253 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004176 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005536 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003888 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010820 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005007 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004718 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003200 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005325 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003253 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003888 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003200 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005007 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004718 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004331 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003679 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009311 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009449 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004324 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003421 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003538 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.005213 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010820 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004176 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005536 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004275 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004275 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003986 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012589 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006287 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004261 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012589 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004261 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004467 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005494 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004131 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003568 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003813 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008488 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003825 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003675 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004467 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006215 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006825 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005117 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003259 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004443 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015069 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003815 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013003 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004495 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008288 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004443 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004728 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003236 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013003 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012589 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004261 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003986 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012589 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006287 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004261 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005494 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004131 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003568 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003813 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008488 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004467 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003825 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003675 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004467 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013003 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006215 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006825 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005117 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003259 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008288 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013003 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004495 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004443 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004443 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015069 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003815 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004728 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003236 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003679 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005213 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009449 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004324 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003421 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004331 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3715 % Double Excitation Contribution (+/-): 0.0992 % / 0.5293 % ||T1||/||T2|| : 12.5739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.700337 | | 7 3 | 1 1 | 51 | | -0.700337 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004792 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007469 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005650 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006336 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.007469 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005650 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006336 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004792 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009963 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.008340 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003368 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005379 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012902 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005159 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004146 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004843 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003828 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009188 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004302 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005283 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004473 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005021 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004136 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005379 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003828 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004302 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005283 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005021 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006130 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009963 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012902 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005159 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004473 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004136 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003214 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.008340 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003368 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009188 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004146 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004843 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003829 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003829 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003171 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.003171 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003783 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012475 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006233 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004268 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004490 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003227 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003637 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004036 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003687 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007678 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003818 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003387 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003583 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003805 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006082 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003623 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003313 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004071 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004417 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004910 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005952 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014460 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003647 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012732 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004457 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003506 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004181 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003803 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004528 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003176 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003783 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012475 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006233 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004268 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004490 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.003227 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003637 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004036 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003687 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007678 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003818 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003387 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003583 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003506 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004181 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003803 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003805 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.006082 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004910 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003623 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003313 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004071 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012732 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004457 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004417 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005952 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014460 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003647 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004528 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003176 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005898 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006592 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008110 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004847 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005698 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007318 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003609 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005898 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006592 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006130 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008110 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.003214 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003609 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004847 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005698 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8729 % Double Excitation Contribution (+/-): 0.1652 % / 0.9619 % ||T1||/||T2|| : 9.3660 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 | | 0.962574 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.031916 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.031916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021233 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= 0.090268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038779 1.055239 2 0.096276 2.619806 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= 0.096276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038744 1.054279 2 0.096111 2.615302 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= 0.096111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038745 1.054306 2 0.096115 2.615426 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.079518150610923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3711 % Double Excitation Contribution (+/-): 0.1464 % / 0.4825 % ||T1||/||T2|| : 12.5699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.694714 | | 7 3 | 1 1 | 51 | | 0.694714 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005247 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.003473 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008152 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006399 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006073 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003436 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008152 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006399 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006073 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003436 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005247 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003473 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009216 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005039 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003193 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004162 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005549 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003880 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010738 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004977 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004672 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003199 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005039 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003193 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003880 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003199 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004977 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004672 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004297 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003700 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009216 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009331 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004288 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003407 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003525 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.005237 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010738 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004162 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005549 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004308 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004308 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003959 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012551 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006271 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004256 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012551 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004256 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004478 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005514 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004105 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003534 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003802 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008492 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003807 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003637 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004478 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006200 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006814 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005101 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003247 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004439 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014900 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003783 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012969 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004490 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008261 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004439 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004726 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003238 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012969 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012551 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004256 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003959 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012551 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006271 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004256 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005514 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004105 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003534 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003802 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008492 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004478 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003807 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003637 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004478 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012969 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006200 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006814 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005101 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003247 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008261 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012969 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004490 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004439 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004439 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014900 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003783 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004726 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003238 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003700 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005237 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009331 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004288 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003407 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004297 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3669 % Double Excitation Contribution (+/-): 0.0973 % / 0.5358 % ||T1||/||T2|| : 12.5277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.700146 | | 7 3 | 1 1 | 51 | | -0.700146 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004860 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007665 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005751 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006386 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.007665 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005751 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006386 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004860 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011068 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.008929 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003658 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004986 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012901 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005138 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004130 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004850 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003821 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009072 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004277 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005260 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004454 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005003 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004119 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.004986 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003821 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004277 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005260 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005003 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005836 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.011068 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012901 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005138 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004454 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004119 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.008929 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003658 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009072 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004130 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004850 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003860 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003860 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003776 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012456 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006232 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004268 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004492 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003226 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003601 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004040 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003683 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007689 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003836 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003379 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003586 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003908 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006153 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003633 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003315 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004069 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004417 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004946 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005484 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014420 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003643 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012707 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004461 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003512 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004181 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003790 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004535 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003185 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003776 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012456 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006232 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004268 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004492 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.003226 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003601 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004040 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003683 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007689 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003836 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003379 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003586 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003512 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004181 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003790 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003908 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.006153 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004946 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003633 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003315 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004069 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012707 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004461 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004417 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005484 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014420 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003643 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004535 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003185 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005896 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006590 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008064 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004837 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005693 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007312 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003580 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005896 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006590 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005836 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008064 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003580 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004837 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005693 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003183 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.038745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039110 1.064230 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.039110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039108 1.064175 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.136525571989097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3720 % Double Excitation Contribution (+/-): 0.1461 % / 0.4818 % ||T1||/||T2|| : 12.5796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.694627 | | 7 3 | 1 1 | 51 | | 0.694627 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005262 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.003471 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008178 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006413 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006078 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003441 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008178 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006413 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006078 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003441 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005262 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003471 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009194 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004976 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003179 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004156 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005553 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003878 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010720 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004971 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004661 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003199 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004976 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003179 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003878 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003199 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004971 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004661 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004290 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003706 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009194 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009302 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004280 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003404 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003523 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.005239 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010720 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004156 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005553 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004318 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004318 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003952 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012541 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006266 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004254 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012541 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004254 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004480 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005518 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004100 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003525 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003799 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008494 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003803 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003627 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004480 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006198 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006810 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005099 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003243 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004438 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014860 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003776 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012959 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004488 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008255 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004438 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004726 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003239 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012959 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012541 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004254 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003952 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012541 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006266 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004254 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005518 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004100 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003525 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003799 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008494 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004480 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003803 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003627 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004480 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012959 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006198 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006810 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005099 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003243 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008255 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012959 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004488 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004438 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004438 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014860 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003776 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004726 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003239 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003706 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005239 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009302 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004280 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003404 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004290 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.003170 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.574971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531337991 4.1669826438 2 0.3006575375 8.1813077675 3 0.5052291070 13.7479833440 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.022499503236205 @@ 6 2 -108.874975764907902 @@ 6 3 -108.670404195393729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1624 % Double Excitation Contribution : 4.8376 % ||T1||/||T2|| : 4.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.970927 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072406 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.100713 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.054767 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.048953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9329 % Double Excitation Contribution : 4.0671 % ||T1||/||T2|| : 4.8567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.964594 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052368 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.070514 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.040941 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.040848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1674 % Double Excitation Contribution : 64.8326 % ||T1||/||T2|| : 0.7365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.568441 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603565 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.244207 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.390265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.118604 Printed all double excitations greater than 0.161037 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= 0.505229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156918 4.269952 2 0.304486 8.285479 3 0.509274 13.858042 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= 0.509274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156716 4.264449 2 0.304279 8.279865 3 0.509053 13.852033 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= 0.509053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156726 4.264737 2 0.304290 8.280161 3 0.509067 13.852414 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.666566438865686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0659 % Double Excitation Contribution : 4.9341 % ||T1||/||T2|| : 4.3894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.970328 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072592 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.103161 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.056443 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.049614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9310 % Double Excitation Contribution : 4.0690 % ||T1||/||T2|| : 4.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.964312 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052077 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.070033 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.040619 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.040598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9923 % Double Excitation Contribution : 64.0077 % ||T1||/||T2|| : 0.7499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.574866 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.598939 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.239998 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.389788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.119987 Printed all double excitations greater than 0.160010 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= 0.304290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165278 4.497430 2 0.313264 8.524346 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= 0.313264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164963 4.488875 2 0.312928 8.515198 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= 0.312928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164974 4.489181 2 0.312940 8.515528 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.862693391794195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8609 % Double Excitation Contribution : 5.1391 % ||T1||/||T2|| : 4.2964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.969009 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072839 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.108278 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.059800 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194793 Printed all double excitations greater than 0.045339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9276 % Double Excitation Contribution : 4.0724 % ||T1||/||T2|| : 4.8534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.963634 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.051329 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.068753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040360 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169618 4.615534 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169487 4.611986 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169491 4.612082 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.006142404794403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7638 % Double Excitation Contribution : 5.2362 % ||T1||/||T2|| : 4.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.968342 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072850 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.110689 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.061328 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194693 Printed all double excitations greater than 0.045766 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.586571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1147686309 3.1230133110 2 0.2613483727 7.1116509820 3 0.5103812157 13.8881793543 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.060864671460365 @@ 6 2 -108.914284929676171 @@ 6 3 -108.665252086657773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8717 % Double Excitation Contribution (+/-): 0.1954 % / 0.9328 % ||T1||/||T2|| : 9.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.985739 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026648 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035933 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0441 % Double Excitation Contribution (+/-): 0.1183 % / 0.8376 % ||T1||/||T2|| : 10.1791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.973779 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.026147 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.025206 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.024181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1850 % Double Excitation Contribution (+/-): 10.0595 % / 71.7555 % ||T1||/||T2|| : 0.4715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.133196 | | 6 1 | 1 2 | 9 | | -0.389398 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.591714 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.283469 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.545885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.085288 Printed all double excitations greater than 0.180903 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= 0.510381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118437 3.222822 2 0.264888 7.207972 3 0.515693 14.032717 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= 0.515693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118202 3.216451 2 0.264660 7.201757 3 0.515344 14.023236 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= 0.515344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118218 3.216863 2 0.264674 7.202151 3 0.515368 14.023871 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.660265497270132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8613 % Double Excitation Contribution (+/-): 0.1931 % / 0.9456 % ||T1||/||T2|| : 9.3176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.985518 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026335 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.036660 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0460 % Double Excitation Contribution (+/-): 0.1176 % / 0.8364 % ||T1||/||T2|| : 10.1891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.973514 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.025962 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.025105 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.024010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6408 % Double Excitation Contribution (+/-): 9.4726 % / 69.8866 % ||T1||/||T2|| : 0.5100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.133912 | | 6 1 | 1 2 | 9 | | -0.419968 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.576594 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.275101 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.547475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.090864 Printed all double excitations greater than 0.178168 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= 0.264674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127099 3.458536 2 0.273601 7.445073 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= 0.273601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126843 3.451586 2 0.273343 7.438040 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= 0.273343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126851 3.451782 2 0.273350 7.438238 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.902283071191349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8391 % Double Excitation Contribution (+/-): 0.1867 % / 0.9741 % ||T1||/||T2|| : 9.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.984941 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025496 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.038218 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0518 % Double Excitation Contribution (+/-): 0.1159 % / 0.8323 % ||T1||/||T2|| : 10.2206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.972764 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.025421 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.024775 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.023522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019475 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130622 3.554398 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130537 3.552091 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.045096359951700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8325 % Double Excitation Contribution (+/-): 0.1838 % / 0.9837 % ||T1||/||T2|| : 9.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.984686 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025120 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.038726 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.026022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021610 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.574971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531337991 4.1669826438 2 0.3006575375 8.1813077675 3 0.5052291070 13.7479833440 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.022499503236205 @@ 7 2 -108.874975764907887 @@ 7 3 -108.670404195393729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1624 % Double Excitation Contribution : 4.8376 % ||T1||/||T2|| : 4.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.970927 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072406 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.054767 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.100713 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.048953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9329 % Double Excitation Contribution : 4.0671 % ||T1||/||T2|| : 4.8567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.964594 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052368 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.070514 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.040941 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.040848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1674 % Double Excitation Contribution : 64.8326 % ||T1||/||T2|| : 0.7365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.568441 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.244207 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603565 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.390265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.118604 Printed all double excitations greater than 0.161037 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= 0.505229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156918 4.269952 2 0.304486 8.285479 3 0.509274 13.858042 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= 0.509274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156716 4.264449 2 0.304279 8.279865 3 0.509053 13.852033 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= 0.509053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156726 4.264737 2 0.304290 8.280161 3 0.509067 13.852414 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.666566438865686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0659 % Double Excitation Contribution : 4.9341 % ||T1||/||T2|| : 4.3894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.970328 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072592 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.056443 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.103161 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9310 % Double Excitation Contribution : 4.0690 % ||T1||/||T2|| : 4.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.964312 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052077 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.070033 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.040619 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.040598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9923 % Double Excitation Contribution : 64.0077 % ||T1||/||T2|| : 0.7499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.574866 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.239998 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.598939 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.389788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.119987 Printed all double excitations greater than 0.160010 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= 0.304290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165278 4.497430 2 0.313264 8.524346 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= 0.313264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164963 4.488875 2 0.312928 8.515198 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= 0.312928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164974 4.489181 2 0.312940 8.515528 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.862693391794195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8609 % Double Excitation Contribution : 5.1391 % ||T1||/||T2|| : 4.2964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.969009 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072839 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.059800 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.108278 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194793 Printed all double excitations greater than 0.045339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9276 % Double Excitation Contribution : 4.0724 % ||T1||/||T2|| : 4.8534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.963634 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.051329 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.068753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040360 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169618 4.615534 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169487 4.611986 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169491 4.612082 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.006142404794403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7638 % Double Excitation Contribution : 5.2362 % ||T1||/||T2|| : 4.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.968342 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072850 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.061328 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.110689 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194693 Printed all double excitations greater than 0.045766 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.586571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1147686309 3.1230133110 2 0.2613483727 7.1116509820 3 0.5103812157 13.8881793543 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.060864671460365 @@ 7 2 -108.914284929676171 @@ 7 3 -108.665252086657773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8717 % Double Excitation Contribution (+/-): 0.1954 % / 0.9328 % ||T1||/||T2|| : 9.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.985739 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026648 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035933 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0441 % Double Excitation Contribution (+/-): 0.1183 % / 0.8376 % ||T1||/||T2|| : 10.1791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.973779 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.026147 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.025206 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.024181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1850 % Double Excitation Contribution (+/-): 10.0595 % / 71.7555 % ||T1||/||T2|| : 0.4715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.133196 | | 7 1 | 1 2 | 9 | | -0.389398 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.283469 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.591714 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.545885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.085288 Printed all double excitations greater than 0.180903 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= 0.510381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118437 3.222822 2 0.264888 7.207972 3 0.515693 14.032717 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= 0.515693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118202 3.216451 2 0.264660 7.201757 3 0.515344 14.023236 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= 0.515344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118218 3.216863 2 0.264674 7.202151 3 0.515368 14.023871 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.660265497270132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8613 % Double Excitation Contribution (+/-): 0.1931 % / 0.9456 % ||T1||/||T2|| : 9.3176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.985518 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026335 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.036660 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0460 % Double Excitation Contribution (+/-): 0.1176 % / 0.8364 % ||T1||/||T2|| : 10.1891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.973514 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.025962 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.025105 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.024010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6408 % Double Excitation Contribution (+/-): 9.4726 % / 69.8866 % ||T1||/||T2|| : 0.5100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.133912 | | 7 1 | 1 2 | 9 | | -0.419968 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.275101 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.576594 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.547475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.090864 Printed all double excitations greater than 0.178168 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= 0.264674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127099 3.458536 2 0.273601 7.445073 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= 0.273601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126843 3.451586 2 0.273343 7.438040 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= 0.273343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126851 3.451782 2 0.273350 7.438238 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.902283071191349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8391 % Double Excitation Contribution (+/-): 0.1867 % / 0.9741 % ||T1||/||T2|| : 9.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.984941 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025496 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.038218 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0518 % Double Excitation Contribution (+/-): 0.1159 % / 0.8323 % ||T1||/||T2|| : 10.2206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.972764 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.025421 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.024775 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.023522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019475 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130622 3.554398 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130537 3.552091 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.045096359951700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8325 % Double Excitation Contribution (+/-): 0.1838 % / 0.9837 % ||T1||/||T2|| : 9.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.984686 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025120 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.038726 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.026022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021610 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.806753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0723654179 1.9691631909 2 0.0981705879 2.6713575866 3 0.7239566081 19.6998614141 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.103267884436988 @@ 8 2 -109.077462714430169 @@ 8 3 -108.451676694279598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9298 % Double Excitation Contribution : 2.0702 % ||T1||/||T2|| : 6.8778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.697860 | | 7 2 | 1 1 | 10 | | 0.697860 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007842 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007842 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010043 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010043 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012610 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012622 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.010436 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009526 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007230 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.007603 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007230 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.007603 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.009423 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.007860 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009526 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014104 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013380 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012622 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.009423 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.007860 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009526 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.010436 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009526 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014104 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012610 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013380 | | 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | 0.006087 | | 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | -0.006087 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006471 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006471 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023694 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008233 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023694 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008233 | | 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | -0.005832 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008918 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007825 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006752 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007529 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014745 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.007314 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.007314 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008679 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008679 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006696 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007586 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008693 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024903 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006696 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007586 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008693 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008648 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.006339 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024903 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023694 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008233 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023694 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008233 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.007314 | | 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | 0.005832 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008918 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007825 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006752 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007529 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014745 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.007314 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006696 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006696 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007586 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008679 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007586 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008679 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024903 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024903 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008693 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008693 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008648 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.006339 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012622 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.005888 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009526 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010327 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006364 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006897 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.006502 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017099 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006371 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007943 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.005926 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.006901 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.020238 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006293 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014104 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007445 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017868 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006318 | | 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | -0.005899 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009526 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.005761 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009179 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006102 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.006502 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.005888 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012622 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009526 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.006901 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009526 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007943 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006364 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007445 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017868 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006318 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017099 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.005926 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.020238 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006293 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014104 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006371 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.005761 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010327 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006897 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009179 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006102 | | 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | 0.005899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197919 Printed all double excitations greater than 0.005755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6226 % Double Excitation Contribution : 3.3774 % ||T1||/||T2|| : 5.3487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.693728 | | 7 2 | 1 1 | 10 | | 0.693728 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.038519 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.072954 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.038519 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.072954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9237 % Double Excitation Contribution : 99.0763 % ||T1||/||T2|| : 0.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.033663 | | 6 3 | 2 1 | 19 | | -0.027195 | | 7 2 | 1 1 | 10 | | -0.033663 | | 7 2 | 2 1 | 11 | | -0.027195 | | 8 1 | 1 3 | 7 | | -0.070821 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.677127 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.677125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.019222 Printed all double excitations greater than 0.199074 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.723957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086916 2.365111 2 0.111349 3.029958 3 0.735888 20.024533 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.735888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.085047 2.314243 2 0.109645 2.983595 3 0.734300 19.981319 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.085296 2.321017 2 0.109872 2.989772 3 0.734514 19.987142 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.085263 2.320134 2 0.109844 2.989012 3 0.734485 19.986361 Converged root to diff. 0.000029 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.441148013311448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8850 % Double Excitation Contribution : 2.1150 % ||T1||/||T2|| : 6.8030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.697526 | | 7 2 | 1 1 | 10 | | 0.697526 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007940 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007940 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010179 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010179 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012827 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012681 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.014060 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009408 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007901 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.007997 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007901 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.007997 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012412 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.009641 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009408 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014165 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013698 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012681 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012412 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.009641 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009408 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.014060 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009408 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014165 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012827 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013698 | | 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | 0.006072 | | 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | -0.006072 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006514 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006514 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023799 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008258 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023799 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008258 | | 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | -0.005866 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008960 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007756 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006661 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007559 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014831 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.007395 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.007395 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008907 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008907 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006722 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007575 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008722 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025005 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006722 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007575 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008722 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008688 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.006383 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025005 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023799 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008258 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023799 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008258 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.007395 | | 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | 0.005866 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008960 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007756 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006661 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007559 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014831 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.007395 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006722 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006722 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007575 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008907 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007575 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008907 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025005 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025005 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008722 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008722 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008688 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.006383 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012681 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009408 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010330 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006357 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006883 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.006163 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017266 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006350 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007984 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.005935 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.018981 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006028 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014165 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007455 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018137 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006296 | | 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | -0.005941 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.006318 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009408 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009226 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006159 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.006163 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012681 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009408 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.006318 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009408 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007984 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006357 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007455 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018137 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006296 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017266 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.005935 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.018981 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006028 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014165 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006350 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010330 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006883 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009226 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006159 | | 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | 0.005941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.005817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5453 % Double Excitation Contribution : 3.4547 % ||T1||/||T2|| : 5.2864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.693293 | | 7 2 | 1 1 | 10 | | 0.693293 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.038911 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.072867 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.038911 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.072867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.037174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9427 % Double Excitation Contribution : 99.0573 % ||T1||/||T2|| : 0.0976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.032780 | | 6 3 | 2 1 | 19 | | -0.028145 | | 7 2 | 1 1 | 10 | | -0.032780 | | 7 2 | 2 1 | 11 | | -0.028145 | | 8 1 | 1 3 | 7 | | -0.072179 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.674032 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.674032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.019419 Printed all double excitations greater than 0.199055 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= 0.109844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137522 3.742157 2 0.158689 4.318149 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= 0.158689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135228 3.679729 2 0.156491 4.258328 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= 0.156491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135333 3.682588 2 0.156591 4.261068 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= 0.156591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135328 3.682461 2 0.156587 4.260946 Converged root to diff. 0.000004 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.019046421246102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5101 % Double Excitation Contribution : 2.4899 % ||T1||/||T2|| : 6.2580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.695301 | | 7 2 | 1 1 | 10 | | 0.695301 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008497 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008497 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010832 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010832 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013576 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012830 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027509 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011838 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009025 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010798 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009614 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010798 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009614 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023414 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.015963 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006820 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009025 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014309 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014893 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012830 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023414 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.015963 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006820 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009025 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027509 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011838 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009025 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014309 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013576 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014893 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006776 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006776 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024082 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008332 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024082 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008332 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009097 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007368 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007611 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.015116 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.007679 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.007679 | | 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | 0.006743 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.009758 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.009758 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006803 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007480 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008810 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025267 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006803 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007480 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008810 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008805 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.006558 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025267 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024082 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008332 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024082 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008332 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.007679 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009097 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007368 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007611 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.015116 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.007679 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006803 | | 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | -0.006743 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006803 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007480 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.009758 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007480 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.009758 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025267 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025267 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008810 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008810 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008805 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.006558 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012830 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011485 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.008611 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009025 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010234 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006788 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017641 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008059 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007389 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.013366 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014309 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007449 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018958 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.012736 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009025 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009387 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006320 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011485 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.008611 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012830 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009025 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007389 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.012736 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009025 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008059 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007449 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018958 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017641 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.013366 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014309 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010234 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006788 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009387 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.006312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0738 % Double Excitation Contribution : 3.9262 % ||T1||/||T2|| : 4.9467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.690764 | | 7 2 | 1 1 | 10 | | 0.690764 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.071191 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.071191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196034 Printed all double excitations greater than 0.039629 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136345 3.710147 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136300 3.708899 Converged root to diff. 0.000046 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.039333761438272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5002 % Double Excitation Contribution : 2.4998 % ||T1||/||T2|| : 6.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.695243 | | 7 2 | 1 1 | 10 | | 0.695243 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008509 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008509 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010846 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010846 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013585 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012831 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027757 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011968 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009017 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010859 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009647 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010859 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009647 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023618 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016080 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006876 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009017 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014309 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014910 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012831 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023618 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016080 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006876 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009017 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027757 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011968 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009017 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014309 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013585 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014910 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006782 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006782 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024084 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008332 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024084 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008332 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009099 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007360 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007610 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.015119 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.007684 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.007684 | | 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | 0.006764 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.009771 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.009771 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006804 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007477 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008811 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025269 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006804 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007477 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008811 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008808 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.006560 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025269 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024084 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008332 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024084 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008332 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.007684 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009099 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007360 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007610 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.015119 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.007684 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006804 | | 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | -0.006764 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006804 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007477 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.009771 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007477 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.009771 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025269 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025269 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008811 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008811 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008808 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.006560 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012831 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011757 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.008748 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009017 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010230 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006785 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017641 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008058 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007618 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.013251 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014309 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007449 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018966 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.012860 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009017 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009390 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011757 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.008748 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012831 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009017 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007618 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.012860 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009017 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008058 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007449 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018966 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017641 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.013251 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014309 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010230 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006785 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197484 Printed all double excitations greater than 0.006324 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.726250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0634111130 1.7255041592 2 0.0937419839 2.5508491407 3 0.6020667978 16.3830709547 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.112222189365639 @@ 8 2 -109.081891318463917 @@ 8 3 -108.573566504580640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3901 % Double Excitation Contribution (+/-): 0.1081 % / 0.5018 % ||T1||/||T2|| : 12.7654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.701057 | | 7 2 | 1 1 | 10 | | 0.701057 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004547 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004547 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006115 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006115 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007254 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006585 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005170 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006585 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005170 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011258 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004764 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003667 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007325 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011258 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003592 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004764 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007254 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003667 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003163 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003163 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003713 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003713 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012467 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004254 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003781 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006205 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004463 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003205 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003753 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004003 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003684 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007604 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003537 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003700 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003372 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003333 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005726 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004704 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.007949 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014389 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003618 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003579 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003473 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004163 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003836 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003352 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005690 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004429 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003295 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004062 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004403 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004484 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003125 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012744 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003781 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006205 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012467 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004254 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003537 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004463 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003205 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003753 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004003 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003684 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007604 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003700 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003372 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003295 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003333 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005726 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003579 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003473 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003836 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004704 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004062 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004163 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005690 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004429 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012744 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004403 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007949 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014389 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003618 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003352 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004484 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003125 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005873 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006563 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004911 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004369 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005340 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003552 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005404 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004161 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006502 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007095 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007304 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003837 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009183 | | 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003155 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004803 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003273 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007325 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003592 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005873 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006563 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004911 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006502 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004161 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003837 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009183 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003155 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005404 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007095 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007304 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004369 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005340 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003552 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004803 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.003124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9234 % Double Excitation Contribution (+/-): 0.1233 % / 0.9533 % ||T1||/||T2|| : 9.5855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.700650 | | 7 2 | 1 1 | 10 | | -0.700650 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.021631 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.037471 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.021631 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.037471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7580 % Double Excitation Contribution (+/-): 0.7252 % / 97.5168 % ||T1||/||T2|| : 0.1338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.034645 | | 8 1 | 1 3 | 7 | | -0.120544 | | 8 1 | 3 3 | 9 | | -0.028288 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682927 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.026518 Printed all double excitations greater than 0.198234 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.602067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073683 2.005011 2 0.104180 2.834876 3 0.609862 16.595177 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073132 1.990032 2 0.103611 2.819407 3 0.609402 16.582685 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073164 1.990888 2 0.103644 2.820284 3 0.609429 16.583408 Converged root to diff. -0.000027 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.566204263206501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3844 % Double Excitation Contribution (+/-): 0.1047 % / 0.5109 % ||T1||/||T2|| : 12.7061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.700820 | | 7 2 | 1 1 | 10 | | 0.700820 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004626 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004626 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006191 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006191 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007304 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003914 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003198 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006900 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005341 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006900 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005341 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012150 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005273 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003745 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006905 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012150 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003455 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005273 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003914 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003198 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007304 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003745 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003165 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003165 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003749 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003749 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012482 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004261 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003787 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006218 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004474 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003217 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003716 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004017 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003689 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007634 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003557 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003750 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003386 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003499 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005855 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004785 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.007250 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014444 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003636 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003592 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003485 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004171 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003827 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005697 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004441 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003303 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004067 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004410 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004502 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003145 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012752 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003787 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006218 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012482 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004261 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003557 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004474 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003217 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003716 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004017 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003689 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007634 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003750 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003386 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003303 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003499 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005855 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003592 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003485 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003827 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004785 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004067 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004171 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005697 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004441 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012752 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004410 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007250 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014444 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003636 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004502 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003145 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005886 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006579 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004885 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004350 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005327 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003545 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005426 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004163 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005480 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.006492 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007315 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003836 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009198 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004819 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003281 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006905 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003455 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005886 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006579 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004885 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005480 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004163 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003836 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009198 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005426 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.006492 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007315 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004350 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005327 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003545 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004819 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.003138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9196 % Double Excitation Contribution (+/-): 0.1201 % / 0.9604 % ||T1||/||T2|| : 9.5685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.700439 | | 7 2 | 1 1 | 10 | | -0.700439 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.021379 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.037135 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.021379 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.037135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8155 % Double Excitation Contribution (+/-): 0.7251 % / 97.4594 % ||T1||/||T2|| : 0.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.035641 | | 8 1 | 1 3 | 7 | | -0.122372 | | 8 1 | 3 3 | 9 | | -0.028471 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682354 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.026948 Printed all double excitations greater than 0.198176 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= 0.103644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095897 2.609489 2 0.127599 3.472146 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= 0.127599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095197 2.590445 2 0.126841 3.451508 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= 0.126841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095219 2.591040 2 0.126864 3.452143 Converged root to diff. -0.000023 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.048769388095252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3677 % Double Excitation Contribution (+/-): 0.0976 % / 0.5347 % ||T1||/||T2|| : 12.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.700181 | | 7 2 | 1 1 | 10 | | 0.700181 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004850 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004850 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006378 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006378 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007357 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006014 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004390 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.007630 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005731 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.007630 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005731 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013956 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006308 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003904 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005885 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013956 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006308 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006014 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004390 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007357 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003904 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003854 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003854 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012461 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004268 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003778 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006233 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004492 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003226 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003607 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004040 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003684 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007687 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003586 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003835 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003382 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003887 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006141 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004942 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005561 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014436 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003646 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003630 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003511 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004182 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003793 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005694 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004460 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003315 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004069 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004417 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004533 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003184 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012713 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003778 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006233 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012461 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004268 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003586 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004492 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003226 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003607 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004040 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003684 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007687 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003835 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003382 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003315 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003887 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006141 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003630 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003511 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003793 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004942 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004069 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004182 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005694 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004460 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012713 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004417 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005561 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014436 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003646 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004533 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003184 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005897 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006591 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004991 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003412 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004839 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004281 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005264 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003518 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005414 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004135 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003218 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005046 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007313 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003823 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009133 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003537 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004848 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003271 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005885 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004991 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003412 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005897 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006591 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004839 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003218 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003537 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004135 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003823 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009133 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005414 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005046 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007313 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004281 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005264 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003518 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004848 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.003181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9155 % Double Excitation Contribution (+/-): 0.1131 % / 0.9713 % ||T1||/||T2|| : 9.5505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.699892 | | 7 2 | 1 1 | 10 | | -0.699892 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.035920 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.035920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020827 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.095219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096138 2.616058 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096113 2.615366 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.079520351864971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3670 % Double Excitation Contribution (+/-): 0.0974 % / 0.5356 % ||T1||/||T2|| : 12.5289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.700151 | | 7 2 | 1 1 | 10 | | 0.700151 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004859 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004859 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006385 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006385 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007354 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006094 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004437 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.007659 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005748 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.007659 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005748 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014020 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006347 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003908 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005843 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014020 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006347 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006094 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004437 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007354 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003908 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003859 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003859 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012457 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004268 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003776 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006233 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004493 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003226 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003603 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004040 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003683 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007688 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003587 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003836 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003379 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003904 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006152 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004945 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005493 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014426 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003643 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003632 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003511 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004182 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003791 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005694 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004461 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003315 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004069 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004417 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004534 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003185 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012709 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003776 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006233 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012457 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004268 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003587 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004493 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003226 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003603 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004040 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003683 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007688 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003836 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003379 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003315 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003904 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006152 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003632 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003511 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003791 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004945 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004069 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004182 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005694 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004461 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012709 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004417 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005493 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014426 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003643 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004534 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003185 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005896 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006590 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005083 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003460 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004838 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004278 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005260 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003517 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005410 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004132 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004992 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007312 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003822 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009125 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003587 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004850 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003269 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005843 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005083 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003460 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005896 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006590 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004838 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003587 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004132 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003822 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009125 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005410 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004992 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007312 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004278 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005260 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003517 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004850 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003182 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5914073733 Total MP2 energy: -109.2373712655 Total CC2 energy: -109.2906739726 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6039122 | 16.43329 | 132543.397 | 82.55 | | ^1Ag | 2 | 0.6274735 | 17.07442 | 137714.505 | 90.51 | | ^1Ag | 3 | 0.6923687 | 18.84031 | 151957.357 | 57.78 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5522835 | 15.02840 | 121212.224 | 95.07 | | ^3Ag | 2 | 0.6119379 | 16.65168 | 134304.851 | 96.87 | | ^3Ag | 3 | 0.7062504 | 19.21805 | 155004.047 | 89.12 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4530137 | 12.32713 | 99425.011 | 77.24 | | ^1B3u | 2 | 0.6624327 | 18.02571 | 145387.174 | 94.41 | | ^1B3u | 3 | 0.7373954 | 20.06555 | 161839.577 | 86.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3955967 | 10.76473 | 86823.429 | 94.87 | | ^3B3u | 2 | 0.6406206 | 17.43217 | 140599.960 | 98.27 | | ^3B3u | 3 | 0.7202588 | 19.59924 | 158078.534 | 93.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4530142 | 12.32714 | 99425.125 | 77.24 | | ^1B2u | 2 | 0.6624327 | 18.02571 | 145387.171 | 94.41 | | ^1B2u | 3 | 0.7373947 | 20.06553 | 161839.427 | 86.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3955964 | 10.76473 | 86823.379 | 94.87 | | ^3B2u | 2 | 0.6406208 | 17.43218 | 140600.021 | 98.27 | | ^3B2u | 3 | 0.7202568 | 19.59918 | 158078.087 | 93.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7099669 | 19.31918 | 155819.728 | 54.98 | | ^1B1g | 2 | 0.7188203 | 19.56010 | 157762.819 | 56.03 | | ^1B1g | 3 | 0.8582925 | 23.35533 | 188373.430 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7149403 | 19.45452 | 156911.260 | 85.61 | | ^3B1g | 2 | 0.7177567 | 19.53115 | 157529.384 | 82.82 | | ^3B1g | 3 | 0.8587238 | 23.36706 | 188468.091 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2805419 | 7.63393 | 61571.825 | 96.78 | | ^1B1u | 2 | 0.3480259 | 9.47027 | 76382.850 | 95.71 | | ^1B1u | 3 | 0.4997806 | 13.59972 | 109689.151 | 93.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1574275 | 4.28382 | 34551.338 | 99.28 | | ^3B1u | 2 | 0.2062036 | 5.61109 | 45256.464 | 99.24 | | ^3B1u | 3 | 0.3486360 | 9.48687 | 76516.764 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2417508 | 6.57837 | 53058.159 | 93.59 | | ^1B2g | 2 | 0.4297488 | 11.69406 | 94318.950 | 97.09 | | ^1B2g | 3 | 0.6688764 | 18.20105 | 146801.410 | 80.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2067895 | 5.62703 | 45385.060 | 98.23 | | ^3B2g | 2 | 0.3850714 | 10.47832 | 84513.393 | 99.18 | | ^3B2g | 3 | 0.6550289 | 17.82424 | 143762.236 | 95.92 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2417508 | 6.57837 | 53058.159 | 93.59 | | ^1B3g | 2 | 0.4297488 | 11.69406 | 94318.950 | 97.09 | | ^1B3g | 3 | 0.6688764 | 18.20105 | 146801.410 | 80.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2067895 | 5.62703 | 45385.060 | 98.23 | | ^3B3g | 2 | 0.3850714 | 10.47832 | 84513.393 | 99.18 | | ^3B3g | 3 | 0.6550289 | 17.82424 | 143762.236 | 95.92 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2497019 | 6.79473 | 54803.236 | 97.35 | | ^1Au | 2 | 0.2805421 | 7.63394 | 61571.871 | 96.78 | | ^1Au | 3 | 0.8744642 | 23.79538 | 191922.697 | 90.28 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2062022 | 5.61105 | 45256.153 | 99.24 | | ^3Au | 2 | 0.2460248 | 6.69468 | 53996.207 | 99.00 | | ^3Au | 3 | 0.8707475 | 23.69424 | 191106.975 | 97.38 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6867618141 2 ^1Ag -108.6632005138 3 ^1Ag -108.5983053045 1 ^3Ag -108.7383904397 2 ^3Ag -108.6787360398 3 ^3Ag -108.5844235618 1 ^1B3u -108.8376602866 2 ^1B3u -108.6282412588 3 ^1B3u -108.5532785949 1 ^3B3u -108.8950773207 2 ^3B3u -108.6500534126 3 ^3B3u -108.5704151691 1 ^1B2u -108.8376597669 2 ^1B2u -108.6282412719 3 ^1B2u -108.5532792798 1 ^3B2u -108.8950775477 2 ^3B2u -108.6500531356 3 ^3B2u -108.5704172044 1 ^1B1g -108.5807070441 2 ^1B1g -108.5718536713 3 ^1B1g -108.4323814664 1 ^3B1g -108.5757336601 2 ^3B1g -108.5729172798 3 ^3B1g -108.4319501570 1 ^1B1u -109.0101320931 2 ^1B1u -108.9426480970 3 ^1B1u -108.7908934223 1 ^3B1u -109.1332464923 2 ^3B1u -109.0844703490 3 ^3B1u -108.9420379417 1 ^1B2g -109.0489232123 2 ^1B2g -108.8609252110 3 ^1B2g -108.6217975272 1 ^3B2g -109.0838844231 2 ^3B2g -108.9056026180 3 ^3B2g -108.6356450231 1 ^1B3g -109.0489232123 2 ^1B3g -108.8609252110 3 ^1B3g -108.6217975272 1 ^3B3g -109.0838844231 2 ^3B3g -108.9056026180 3 ^3B3g -108.6356450231 1 ^1Au -109.0409720522 2 ^1Au -109.0101318855 3 ^1Au -108.4162098160 1 ^3Au -109.0844717665 2 ^3Au -109.0446491473 3 ^3Au -108.4199265153 Total SCF energy: -108.5914073733 Total RSTAR energy: -109.2906739726 Total CCSD energy: -109.1168664670 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2586793 | 7.03902 | 56773.554 | 0.94 | | ^1Ag | 2 | 0.3214642 | 8.74749 | 70553.243 | 0.03 | | ^1Ag | 3 | 0.3922141 | 10.67269 | 86081.040 | 5.71 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4485861 | 12.20665 | 98453.277 | 9.21 | | ^3Ag | 2 | 0.4654223 | 12.66478 | 102148.380 | 11.90 | | ^3Ag | 3 | 0.5573470 | 15.16618 | 122323.516 | 94.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3565048 | 9.70099 | 78243.764 | 21.03 | | ^1B3u | 2 | 0.4060275 | 11.04857 | 89112.744 | 0.04 | | ^1B3u | 3 | 0.4542622 | 12.36110 | 99699.017 | 12.38 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3277707 | 8.91909 | 71937.343 | 1.96 | | ^3B3u | 2 | 0.3617833 | 9.84462 | 79402.247 | 77.42 | | ^3B3u | 3 | 0.4073964 | 11.08582 | 89413.177 | 69.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3565048 | 9.70099 | 78243.756 | 21.03 | | ^1B2u | 2 | 0.4060275 | 11.04857 | 89112.735 | 0.04 | | ^1B2u | 3 | 0.4542622 | 12.36110 | 99699.033 | 12.38 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3277707 | 8.91909 | 71937.343 | 1.96 | | ^3B2u | 2 | 0.3617833 | 9.84462 | 79402.247 | 77.42 | | ^3B2u | 3 | 0.4073964 | 11.08582 | 89413.177 | 69.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3214641 | 8.74748 | 70553.206 | 0.02 | | ^1B1g | 2 | 0.3922123 | 10.67264 | 86080.659 | 3.18 | | ^1B1g | 3 | 0.3992858 | 10.86512 | 87633.108 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2576487 | 7.01098 | 56547.355 | 0.19 | | ^3B1g | 2 | 0.3181234 | 8.65658 | 69820.007 | 0.68 | | ^3B1g | 3 | 0.4157229 | 11.31239 | 91240.621 | 7.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1859144 | 5.05899 | 40803.500 | 94.95 | | ^1B1u | 2 | 0.2882518 | 7.84373 | 63263.957 | 95.23 | | ^1B1u | 3 | 0.5713529 | 15.54730 | 125397.470 | 92.25 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0292515 | 0.79598 | 6419.973 | 99.43 | | ^3B1u | 2 | 0.1042987 | 2.83811 | 22890.927 | 99.31 | | ^3B1u | 3 | 0.2852594 | 7.76230 | 62607.199 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1848444 | 5.02987 | 40568.666 | 94.60 | | ^1B2g | 2 | 0.3380107 | 9.19774 | 74184.776 | 95.93 | | ^1B2g | 3 | 0.5749706 | 15.64575 | 126191.454 | 54.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1399591 | 3.80848 | 30717.465 | 98.84 | | ^3B2g | 2 | 0.2895859 | 7.88003 | 63556.759 | 99.07 | | ^3B2g | 3 | 0.5865715 | 15.96142 | 128737.559 | 87.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1848444 | 5.02987 | 40568.666 | 94.60 | | ^1B3g | 2 | 0.3380107 | 9.19774 | 74184.776 | 95.93 | | ^1B3g | 3 | 0.5749706 | 15.64575 | 126191.454 | 54.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1399591 | 3.80848 | 30717.465 | 98.84 | | ^3B3g | 2 | 0.2895859 | 7.88003 | 63556.759 | 99.07 | | ^3B3g | 3 | 0.5865715 | 15.96142 | 128737.559 | 87.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1623850 | 4.41872 | 35639.378 | 96.56 | | ^1Au | 2 | 0.1859145 | 5.05899 | 40803.514 | 94.95 | | ^1Au | 3 | 0.8067531 | 21.95287 | 177061.841 | 77.80 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1042986 | 2.83811 | 22890.907 | 99.31 | | ^3Au | 2 | 0.1446820 | 3.93700 | 31754.029 | 98.88 | | ^3Au | 3 | 0.7262499 | 19.76226 | 159393.422 | 3.61 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8581871197 2 ^1Ag -108.7954022361 3 ^1Ag -108.7246523864 1 ^3Ag -108.6682803253 2 ^3Ag -108.6514441969 3 ^3Ag -108.5595195144 1 ^1B3u -108.7603616425 2 ^1B3u -108.7108389268 3 ^1B3u -108.6626043168 1 ^3B3u -108.7890958111 2 ^3B3u -108.7550832082 3 ^3B3u -108.7094700531 1 ^1B2u -108.7603616813 2 ^1B2u -108.7108389668 3 ^1B2u -108.6626042445 1 ^3B2u -108.7890958108 2 ^3B2u -108.7550832083 3 ^3B2u -108.7094700520 1 ^1B1g -108.7954024035 2 ^1B1g -108.7246541223 3 ^1B1g -108.7175806436 1 ^3B1g -108.8592177584 2 ^3B1g -108.7987431056 3 ^3B1g -108.7011436049 1 ^1B1u -108.9309520384 2 ^1B1u -108.8286146669 3 ^1B1u -108.5455135479 1 ^3B1u -109.0876149180 2 ^3B1u -109.0125677288 3 ^3B1u -108.8316070743 1 ^1B2g -108.9320220220 2 ^1B2g -108.7788557543 3 ^1B2g -108.5418958924 1 ^3B2g -108.9769073952 2 ^3B2g -108.8272805648 3 ^3B2g -108.5302949848 1 ^1B3g -108.9320220220 2 ^1B3g -108.7788557543 3 ^1B3g -108.5418958924 1 ^3B3g -108.9769073952 2 ^3B3g -108.8272805648 3 ^3B3g -108.5302949848 1 ^1Au -108.9544815093 2 ^1Au -108.9309519742 3 ^1Au -108.3101133514 1 ^3Au -109.0125678184 2 ^3Au -108.9721844645 3 ^3Au -108.3906165903 Total SCF energy: -108.5914073733 Total RSTAR energy: -109.1168664670 Total CC3 energy: -109.1756333024 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1960610 | 5.33509 | 43030.409 | 0.71 | | ^1Ag | 2 | 0.2672329 | 7.27178 | 58650.833 | 0.02 | | ^1Ag | 3 | 0.3221993 | 8.76749 | 70714.571 | 1.12 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3656576 | 9.95005 | 80252.575 | 5.68 | | ^3Ag | 2 | 0.3782123 | 10.29168 | 83008.009 | 3.35 | | ^3Ag | 3 | 0.5396773 | 14.68537 | 118445.482 | 82.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2784148 | 7.57605 | 61104.991 | 8.54 | | ^1B3u | 2 | 0.3277265 | 8.91789 | 71927.656 | 0.03 | | ^1B3u | 3 | 0.3725578 | 10.13781 | 81766.996 | 1.46 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2444955 | 6.65306 | 53660.553 | 2.01 | | ^3B3u | 2 | 0.2874194 | 7.82108 | 63081.257 | 19.57 | | ^3B3u | 3 | 0.3484573 | 9.48200 | 76477.527 | 5.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2784148 | 7.57605 | 61104.991 | 8.54 | | ^1B2u | 2 | 0.3277265 | 8.91789 | 71927.656 | 0.03 | | ^1B2u | 3 | 0.3725578 | 10.13781 | 81766.996 | 1.46 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2444955 | 6.65306 | 53660.550 | 2.01 | | ^3B2u | 2 | 0.2874123 | 7.82089 | 63079.703 | 19.56 | | ^3B2u | 3 | 0.3066867 | 8.34537 | 67309.944 | 0.19 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2672327 | 7.27177 | 58650.797 | 0.02 | | ^1B1g | 2 | 0.3221968 | 8.76742 | 70714.032 | 0.59 | | ^1B1g | 3 | 0.3328284 | 9.05672 | 73047.388 | 0.95 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1991206 | 5.41835 | 43701.913 | 0.19 | | ^3B1g | 2 | 0.2508307 | 6.82545 | 55050.982 | 0.55 | | ^3B1g | 3 | 0.3489467 | 9.49532 | 76584.947 | 2.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1565903 | 4.26104 | 34367.594 | 96.07 | | ^1B1u | 2 | 0.2052156 | 5.58420 | 45039.615 | 96.42 | | ^1B1u | 3 | 0.4421941 | 12.03271 | 97050.397 | 92.13 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0391077 | 1.06418 | 8583.155 | 99.37 | | ^3B1u | 2 | 0.0961152 | 2.61543 | 21094.837 | 99.37 | | ^3B1u | 3 | 0.2759743 | 7.50964 | 60569.364 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1694909 | 4.61208 | 37198.952 | 94.76 | | ^1B2g | 2 | 0.3129399 | 8.51553 | 68682.371 | 95.93 | | ^1B2g | 3 | 0.5090669 | 13.85241 | 111727.261 | 35.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1305369 | 3.55209 | 28649.547 | 98.83 | | ^3B2g | 2 | 0.2733502 | 7.43824 | 59993.441 | 99.05 | | ^3B2g | 3 | 0.5153678 | 14.02387 | 113110.158 | 20.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1694909 | 4.61208 | 37198.952 | 94.76 | | ^1B3g | 2 | 0.3129399 | 8.51553 | 68682.371 | 95.93 | | ^1B3g | 3 | 0.5090669 | 13.85241 | 111727.261 | 35.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1305369 | 3.55209 | 28649.547 | 98.83 | | ^3B3g | 2 | 0.2733502 | 7.43824 | 59993.441 | 99.05 | | ^3B3g | 3 | 0.5153678 | 14.02387 | 113110.158 | 20.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1362995 | 3.70890 | 29914.291 | 97.50 | | ^1Au | 2 | 0.1565869 | 4.26095 | 34366.848 | 96.07 | | ^1Au | 3 | 0.7344853 | 19.98636 | 161200.887 | 0.94 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0961130 | 2.61537 | 21094.354 | 99.37 | | ^3Au | 2 | 0.1268639 | 3.45214 | 27843.411 | 98.92 | | ^3Au | 3 | 0.6094290 | 16.58341 | 133754.212 | 1.82 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9795723291 2 ^1Ag -108.9084004396 3 ^1Ag -108.8534340073 1 ^3Ag -108.8099756619 2 ^3Ag -108.7974209795 3 ^3Ag -108.6359559736 1 ^1B3u -108.8972184736 2 ^1B3u -108.8479067854 3 ^1B3u -108.8030754532 1 ^3B3u -108.9311378287 2 ^3B3u -108.8882139463 3 ^3B3u -108.8271760471 1 ^1B2u -108.8972184736 2 ^1B2u -108.8479067854 3 ^1B2u -108.8030754532 1 ^3B2u -108.9311378454 2 ^3B2u -108.8882210234 3 ^3B2u -108.8689466280 1 ^1B1g -108.9084006060 2 ^1B1g -108.8534364620 3 ^1B1g -108.8428049099 1 ^3B1g -108.9765127339 2 ^3B1g -108.9248025682 3 ^3B1g -108.8266866039 1 ^1B1u -109.0190430188 2 ^1B1u -108.9704177149 3 ^1B1u -108.7334391531 1 ^3B1u -109.1365255720 2 ^3B1u -109.0795181506 3 ^3B1u -108.8996589707 1 ^1B2g -109.0061424048 2 ^1B2g -108.8626933918 3 ^1B2g -108.6665664389 1 ^3B2g -109.0450963600 2 ^3B2g -108.9022830712 3 ^3B2g -108.6602654973 1 ^1B3g -109.0061424048 2 ^1B3g -108.8626933918 3 ^1B3g -108.6665664389 1 ^3B3g -109.0450963600 2 ^3B3g -108.9022830712 3 ^3B3g -108.6602654973 1 ^1Au -109.0393337614 2 ^1Au -109.0190464212 3 ^1Au -108.4411480133 1 ^3Au -109.0795203519 2 ^3Au -109.0487693881 3 ^3Au -108.5662042632 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12828.981 3307.104 Date and time (Linux) : Wed Oct 9 09:31:40 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 33 minutes 50 seconds Total wall time used in DALTON: 55 minutes 7 seconds Date and time (Linux) : Wed Oct 9 09:31:40 2019 Host name : nazare079.cluster