************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:31:43 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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 1.35000000 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 1.3500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 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: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.292993 0.000000 1.000000 0.000000 IC 14.292993 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35358.51 MHz ( 1.179433 cm-1) @ Nuclear repulsion energy : 18.148148148148 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 0.30 seconds Total CPU time used in HERMIT: 0.32 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 -15.673981 -1.238035 -0.527111 Huckel EHT eigenvalues for symmetry : 2 -0.597090 Huckel EHT eigenvalues for symmetry : 3 -0.597090 Huckel EHT eigenvalues for symmetry : 5 -15.675137 -0.850721 -0.312615 Huckel EHT eigenvalues for symmetry : 6 -0.420310 Huckel EHT eigenvalues for symmetry : 7 -0.420310 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:31:43 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.597593500 1.89D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012486 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.756953684 3.16D-01 -1.59D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010308 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.762223944 7.32D-02 -5.27D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011931 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.762717365 1.54D-02 -4.93D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011277 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.762742263 3.12D-03 -2.49D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011390 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.762743326 4.04D-04 -1.06D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011357 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.762743341 4.12D-05 -1.48D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011359 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.762743341 6.97D-06 -1.94D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011359 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.762743341 5.84D-07 -5.63D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.762743340703 5.84D-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 -15.77353537 -1.26596145 -0.59068718 0.38822963 0.58310011 1.08163423 1.64335118 1.89424342 2.83484175 3.85522965 3.96703575 4.73214202 5.56728051 6.20159729 8.30665392 11.67783103 2 B3u -0.50447378 0.56318683 1.15741082 2.57191830 3.82697750 4.09740865 4.99965820 5.44167326 3 B2u -0.50447378 0.56318683 1.15741082 2.57191830 3.82697750 4.09740865 4.99965820 5.44167326 4 B1g 1.08163423 3.85522965 4.73214202 5 B1u -15.77261348 -0.87365064 0.31487356 0.54517018 0.81076973 1.39844982 1.82607476 1.96991458 4.04751249 4.60864742 4.78667054 4.91390605 6.07915838 8.80293996 10.13925733 11.78542200 6 B2g 0.02677818 0.66440142 1.82229804 2.85356597 4.25445395 4.93851216 5.59689683 5.93136501 7 B3g 0.02677818 0.66440142 1.82229804 2.85356597 4.25445395 4.93851216 5.59689683 5.93136501 8 Au 1.39844982 4.60864742 4.91390605 E(LUMO) : 0.02677818 au (symmetry 6) - E(HOMO) : -0.50447378 au (symmetry 2) ------------------------------------------ gap : 0.53125196 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.130 0.026 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.762743340703 @ Nuclear repulsion: 18.148148148148 @ Electronic energy: -126.910891488851 @ Final gradient norm: 0.000000583690 Date and time (Linux) : Wed Oct 9 09:31:43 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 0.7047 -0.0079 0.0030 0.0220 -0.0403 -0.0000 0.2314 2 N :s -0.0097 0.6368 0.2239 -0.2305 -0.1205 -0.0000 1.1697 3 N :s 0.0027 0.0037 -0.0052 -0.5706 -0.0531 0.0000 -0.7079 4 N :s 0.0005 -0.0878 0.1406 2.2801 0.0362 0.0000 1.2869 5 N :pz -0.0037 -0.1885 0.6711 -0.1106 -0.0006 0.0000 -0.1222 6 N :pz 0.0026 0.0094 -0.0252 -0.0817 1.0347 -0.0000 0.7118 7 N :pz 0.0010 0.0403 -0.0459 0.0658 -1.1052 0.0000 -0.5726 8 N :dxx 0.0007 -0.0016 0.0020 -0.0622 0.0038 0.0067 -0.0924 9 N :dyy 0.0007 -0.0016 0.0020 -0.0622 0.0038 -0.0067 -0.0924 10 N :dzz 0.0009 0.0066 -0.0078 -0.0642 -0.0133 -0.0000 -0.0802 11 N :dxx 0.0014 -0.0028 -0.0024 -0.4155 -0.0381 -0.3277 -0.7996 12 N :dyy 0.0014 -0.0028 -0.0024 -0.4155 -0.0381 0.3277 -0.7996 13 N :dzz 0.0015 0.0120 -0.0212 -0.4311 -0.0654 -0.0000 -0.1688 14 N :fxxz -0.0001 0.0004 0.0003 0.0009 -0.0672 0.0068 -0.0417 15 N :fyyz -0.0001 0.0004 0.0003 0.0009 -0.0672 -0.0068 -0.0417 16 N :fzzz -0.0001 -0.0023 0.0028 0.0072 -0.0675 0.0000 -0.0357 Orbital 8 9 10 11 12 13 1 N :s -0.5398 -0.0235 -0.0000 0.0970 -0.0000 0.0772 2 N :s -2.5909 -0.1772 0.0000 0.1066 -0.0000 0.4002 3 N :s 0.6392 0.0093 -0.0000 -0.0572 0.0000 0.0495 4 N :s -0.2588 0.0786 0.0000 -0.2772 -0.0000 -0.3046 5 N :pz -0.3966 3.1068 0.0000 0.5165 -0.0000 0.5738 6 N :pz 1.0292 -4.4892 -0.0000 0.1772 0.0000 -3.4218 7 N :pz -0.2816 -0.3197 0.0000 -0.1375 -0.0000 0.4588 8 N :dxx 0.0983 0.0025 -0.0019 -0.1325 -0.4111 -0.2047 9 N :dyy 0.0983 0.0025 0.0019 -0.1325 0.4111 -0.2047 10 N :dzz 0.1020 -0.0189 -0.0000 0.2611 0.0000 0.3468 11 N :dxx 0.4229 0.0327 -0.0383 0.1633 0.1896 0.1720 12 N :dyy 0.4229 0.0327 0.0383 0.1633 -0.1896 0.1720 13 N :dzz 0.8253 0.0620 -0.0000 -0.1191 0.0000 -0.2480 14 N :fxxz -0.0726 0.2483 -0.3342 0.0646 0.0119 0.4108 15 N :fyyz -0.0726 0.2483 0.3342 0.0646 -0.0119 0.4108 16 N :fzzz -0.0472 0.3409 -0.0000 -0.2093 -0.0000 0.5015 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6139 -0.1288 0.1855 -3.1155 0.2278 -0.0000 0.1216 2 N :px -0.0180 -1.1062 0.1449 4.7594 -0.7349 0.0000 -0.4632 3 N :px 0.0298 0.8630 -0.0986 0.4227 0.0533 0.0000 0.0066 4 N :dxz -0.0094 0.0020 0.0079 0.0010 -0.2511 -0.0000 0.8069 5 N :dxz -0.0355 0.0705 0.5973 0.0982 0.1831 0.0000 -0.3810 6 N :fxxx 0.0009 0.0770 -0.0101 -0.3329 -0.0184 -0.1430 0.0129 7 N :fxyy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 0.4290 0.0129 8 N :fxzz 0.0051 0.0762 -0.0010 -0.3290 0.4582 -0.0000 0.1802 Orbital 8 1 N :px -0.8477 2 N :px 4.7962 3 N :px -0.2323 4 N :dxz 0.0322 5 N :dxz 0.0285 6 N :fxxx -0.6986 7 N :fxyy -0.6986 8 N :fxzz -0.6379 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6139 -0.1288 0.1855 -3.1155 0.2278 -0.0000 0.1216 2 N :py -0.0180 -1.1062 0.1449 4.7594 -0.7349 0.0000 -0.4632 3 N :py 0.0298 0.8630 -0.0986 0.4227 0.0533 0.0000 0.0066 4 N :dyz -0.0094 0.0020 0.0079 0.0010 -0.2511 -0.0000 0.8069 5 N :dyz -0.0355 0.0705 0.5973 0.0982 0.1831 0.0000 -0.3810 6 N :fxxy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 0.4290 0.0129 7 N :fyyy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 -0.1430 0.0129 8 N :fyzz 0.0051 0.0762 -0.0010 -0.3290 0.4582 0.0000 0.1802 Orbital 8 1 N :py -0.8477 2 N :py 4.7962 3 N :py -0.2323 4 N :dyz 0.0322 5 N :dyz 0.0285 6 N :fxxy -0.6986 7 N :fyyy -0.6986 8 N :fyzz -0.6379 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0134 0.0037 0.8222 2 N :dxy 0.6554 0.0765 -0.3793 3 N :fxyz -0.0136 0.6683 -0.0237 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7040 0.0017 0.0164 0.0005 0.1623 0.0000 -0.2907 2 N :s -0.0126 0.7059 -0.3436 0.0159 0.8367 0.0000 -1.4133 3 N :s 0.0036 0.0129 -0.1055 -0.4712 0.7895 0.0000 0.6511 4 N :s -0.0022 -0.0042 -1.1309 2.2205 -8.7158 -0.0000 1.0916 5 N :pz -0.0050 0.2323 0.4864 -0.6531 -0.3563 0.0000 -0.7519 6 N :pz 0.0078 -0.0211 -0.0880 -0.1200 -0.2367 -0.0000 -0.2108 7 N :pz 0.0032 -0.0254 1.3760 0.4479 3.7582 0.0000 -1.1842 8 N :dxx 0.0009 0.0021 -0.0196 -0.0495 0.0648 0.0060 0.0912 9 N :dyy 0.0009 0.0021 -0.0196 -0.0495 0.0648 -0.0060 0.0912 10 N :dzz 0.0009 -0.0009 0.0019 -0.0481 0.0904 0.0000 0.0552 11 N :dxx 0.0019 0.0050 -0.0559 -0.3144 0.6789 -0.3933 0.3302 12 N :dyy 0.0019 0.0050 -0.0559 -0.3144 0.6789 0.3933 0.3302 13 N :dzz 0.0003 0.0021 -0.1481 -0.5258 0.3927 0.0000 1.3829 16 N :fzzz -0.0002 0.0008 0.0163 0.0223 0.0390 0.0000 -0.0654 Orbital 8 9 10 11 12 1 N :s 0.3085 0.0548 -0.0000 0.0202 -0.0000 2 N :s 1.6915 0.2995 -0.0000 0.2199 -0.0000 3 N :s -1.0547 -0.3199 -0.0000 -0.0508 0.0000 4 N :s 6.3931 0.2112 0.0000 2.6300 0.0000 5 N :pz -0.3128 -2.4354 -0.0000 0.6825 -0.0000 6 N :pz 0.0774 4.1369 0.0000 -0.2154 0.0000 7 N :pz -2.3929 0.7854 -0.0000 -1.7628 0.0000 8 N :dxx -0.1213 -0.0142 -0.2071 0.1804 -0.3651 9 N :dyy -0.1213 -0.0142 0.2071 0.1804 0.3651 10 N :dzz -0.1355 -0.0709 -0.0000 -0.4024 0.0000 11 N :dxx -1.1570 -0.1889 0.0694 -0.3256 0.2427 12 N :dyy -1.1570 -0.1889 -0.0694 -0.3256 -0.2427 13 N :dzz -0.2831 -0.7274 -0.0000 0.7292 -0.0000 14 N :fxxz -0.0116 -0.0028 0.3226 -0.0867 -0.2065 15 N :fyyz -0.0116 -0.0028 -0.3226 -0.0867 0.2065 16 N :fzzz -0.0301 -0.3092 -0.0000 -0.2997 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7027 -0.2016 -0.4002 -3.1928 -0.0000 -0.0969 0.3500 2 N :px -0.0975 -1.0847 0.4374 4.9939 0.0000 0.2906 -3.1390 3 N :px 0.2487 1.4320 -0.5524 0.2456 0.0000 -0.2687 0.5233 4 N :dxz 0.0058 0.0134 -0.0229 0.0025 0.0000 -0.8435 0.0927 5 N :dxz 0.0115 -0.0502 1.1494 -0.2499 -0.0000 0.6452 -0.4287 6 N :fxxx 0.0075 0.0713 -0.0333 -0.3150 -0.1457 -0.0530 0.3924 7 N :fxyy 0.0075 0.0713 -0.0333 -0.3150 0.4371 -0.0530 0.3924 8 N :fxzz 0.0054 0.0775 -0.0317 -0.3772 -0.0000 0.0146 0.8776 Orbital 8 1 N :px -1.6114 2 N :px 5.3617 3 N :px 0.0537 4 N :dxz 0.1769 5 N :dxz -0.7653 6 N :fxxx -0.7229 7 N :fxyy -0.7229 8 N :fxzz -0.1381 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7027 -0.2016 -0.4002 -3.1928 0.0000 -0.0969 0.3500 2 N :py -0.0975 -1.0847 0.4374 4.9939 0.0000 0.2906 -3.1390 3 N :py 0.2487 1.4320 -0.5524 0.2456 0.0000 -0.2687 0.5233 4 N :dyz 0.0058 0.0134 -0.0229 0.0025 0.0000 -0.8435 0.0927 5 N :dyz 0.0115 -0.0502 1.1494 -0.2499 -0.0000 0.6452 -0.4287 6 N :fxxy 0.0075 0.0713 -0.0333 -0.3150 0.4371 -0.0530 0.3924 7 N :fyyy 0.0075 0.0713 -0.0333 -0.3150 -0.1457 -0.0530 0.3924 8 N :fyzz 0.0054 0.0775 -0.0317 -0.3772 -0.0000 0.0146 0.8776 Orbital 8 1 N :py -1.6114 2 N :py 5.3617 3 N :py 0.0537 4 N :dyz 0.1769 5 N :dyz -0.7653 6 N :fxxy -0.7229 7 N :fyyy -0.7229 8 N :fyzz -0.1381 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0119 -0.4141 0.7301 2 N :dxy 0.7867 0.1389 -0.4853 3 N :fxyz 0.0110 0.6451 0.4130 Total CPU time used in SIRIUS : 0.17 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 09:31:43 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7735 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7726 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -109.2631254966743768 Iter. 1: Coupled cluster CC2 energy : -109.2616868051756143 Iter. 2: Coupled cluster CC2 energy : -109.2832468834730832 Iter. 3: Coupled cluster CC2 energy : -109.2890137676306637 Iter. 4: Coupled cluster CC2 energy : -109.2890341576787989 Iter. 5: Coupled cluster CC2 energy : -109.2890608288923886 Iter. 6: Coupled cluster CC2 energy : -109.2890710797775711 Iter. 7: Coupled cluster CC2 energy : -109.2890735762071159 Iter. 8: Coupled cluster CC2 energy : -109.2890738562062296 Iter. 9: Coupled cluster CC2 energy : -109.2890735682328369 Iter. 10: Coupled cluster CC2 energy : -109.2890736080075129 Iter. 11: Coupled cluster CC2 energy : -109.2890735697282878 Iter. 12: Coupled cluster CC2 energy : -109.2890735674813953 CC2 energy converged to within 0.10D-07 is -109.289073567481 Final 2-norm of the CC vector function: 5.12524430D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7627433407 Total MP2 energy: -109.2631254967 Total CC2 energy: -109.2890735675 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6339197509 17.2498338996 2 0.7075159666 19.2524888028 3 0.7618771856 20.7317328178 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.655153816596780 @@ 1 2 -108.581557600844505 @@ 1 3 -108.527196381895294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8941 % Double Excitation Contribution : 7.1059 % ||T1||/||T2|| : 3.6156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.949175 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | -0.058427 | | 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | -0.058426 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.054150 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.115500 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.115500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192763 Printed all double excitations greater than 0.053314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3621 % Double Excitation Contribution : 11.6379 % ||T1||/||T2|| : 2.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.904667 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | 0.081361 | | 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.086082 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.162028 | | 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.086083 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.162028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.188002 Printed all double excitations greater than 0.068229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5132 % Double Excitation Contribution : 9.4868 % ||T1||/||T2|| : 3.0888 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 | 27 | | -0.669083 | | 3 3 | 1 1 | 34 | | 0.668921 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.147908 | | 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | 0.105934 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.147856 | | 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | -0.105905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.190277 Printed all double excitations greater than 0.061601 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.*** 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 0.6036550392 16.4262892008 2 0.6635870747 18.0571228458 3 0.7444570023 20.2577055163 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.685418528325414 @@ 1 2 -108.625486492804484 @@ 1 3 -108.544616565221446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5056 % Double Excitation Contribution (+/-): 0.9118 % / 1.5826 % ||T1||/||T2|| : 6.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.956956 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.042158 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.042158 | | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.032381 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.055174 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.055174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8290 % Double Excitation Contribution (+/-): 1.1280 % / 2.0429 % ||T1||/||T2|| : 5.5260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.890814 | | 5 5 | 2 1 | 42 | | -0.239908 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.041553 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.054000 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.064973 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.041553 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.054000 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.064973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3496 % Double Excitation Contribution (+/-): 1.6806 % / 0.9697 % ||T1||/||T2|| : 6.0606 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 | 27 | | -0.658722 | | 3 3 | 1 1 | 34 | | -0.658722 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.032685 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.032685 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.105912 | | 7 6 3 2 | 2 1 1 1 | 38 29 | (+) 3975 | 0.037422 | | 7 6 3 2 | 1 2 1 1 | 37 30 | (+) 3939 | 0.037422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.032560 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4667914999 12.7020428502 2 0.6622700849 18.0212857310 3 0.7487763669 20.3752414069 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.822282067562369 @@ 2 2 -108.626803482581380 @@ 2 3 -108.540297200586508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8280 % Double Excitation Contribution : 15.1720 % ||T1||/||T2|| : 2.3645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.905150 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.222497 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.181472 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.121084 | | 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | -0.081377 | | 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.089361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.184204 Printed all double excitations greater than 0.077903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0199 % Double Excitation Contribution : 3.9801 % ||T1||/||T2|| : 4.9117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.977633 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.065625 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046531 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.062493 | | 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.041376 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.067072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9193 % Double Excitation Contribution : 8.0807 % ||T1||/||T2|| : 3.3727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.937163 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.081409 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.070725 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.094860 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.081395 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.099149 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.097022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191749 Printed all double excitations greater than 0.056853 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3897641645 10.6060224325 2 0.6378730914 17.3574097661 3 0.7382711715 20.0893804982 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.899309402942421 @@ 2 2 -108.651200476124117 @@ 2 3 -108.550802396004400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8165 % Double Excitation Contribution (+/-): 0.8083 % / 2.3751 % ||T1||/||T2|| : 5.5147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.971967 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.062668 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.061828 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.080727 | | 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.037509 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.044347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8192 % Double Excitation Contribution (+/-): 0.3699 % / 0.8109 % ||T1||/||T2|| : 9.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.979116 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.022732 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.026949 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.029150 | | 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.026981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6485 % Double Excitation Contribution (+/-): 0.9846 % / 2.3669 % ||T1||/||T2|| : 5.3700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.961240 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.036910 | | 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.038586 | | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.065349 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.047243 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.049675 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.047218 | | 5 5 2 1 | 14 14 1 1 | 30 14 | (+) 3476 | 0.036862 | | 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.039331 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.048408 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.049737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196620 Printed all double excitations greater than 0.036614 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4667914999 12.7020428502 2 0.6622700849 18.0212857310 3 0.7487763669 20.3752414069 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.822282067562369 @@ 3 2 -108.626803482581366 @@ 3 3 -108.540297200586480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8280 % Double Excitation Contribution : 15.1720 % ||T1||/||T2|| : 2.3645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.905150 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.181472 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.222497 | | 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.089361 | | 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | -0.081377 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.121084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.184204 Printed all double excitations greater than 0.077903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0199 % Double Excitation Contribution : 3.9801 % ||T1||/||T2|| : 4.9117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.977633 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.065625 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046531 | | 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.041376 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.062493 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.067072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9193 % Double Excitation Contribution : 8.0807 % ||T1||/||T2|| : 3.3727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.937163 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.070725 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.081409 | | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.081395 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.094860 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.097022 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191749 Printed all double excitations greater than 0.056853 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3897641645 10.6060224325 2 0.6378730914 17.3574097661 3 0.7382711715 20.0893804982 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.899309402942421 @@ 3 2 -108.651200476124103 @@ 3 3 -108.550802396004386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8165 % Double Excitation Contribution (+/-): 0.8083 % / 2.3751 % ||T1||/||T2|| : 5.5147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.971967 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.080727 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.062668 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.044347 | | 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.037509 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.061828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8192 % Double Excitation Contribution (+/-): 0.3699 % / 0.8109 % ||T1||/||T2|| : 9.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.979116 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.022732 | | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.029150 | | 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.026981 | | 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.026949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6485 % Double Excitation Contribution (+/-): 0.9846 % / 2.3669 % ||T1||/||T2|| : 5.3700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.961240 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.036910 | | 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.038586 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.049675 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.065349 | | 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | -0.039331 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.047218 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.049737 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048408 | | 7 6 2 1 | 8 4 1 2 | 14 12 | (+) 5495 | -0.036862 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.047243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196620 Printed all double excitations greater than 0.036614 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** 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 0.7618768074 20.7317225265 2 0.7687277605 20.9181464451 3 1.0473743162 28.5005049299 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.527196760091826 @@ 4 2 -108.520345806936220 @@ 4 3 -108.241699251275477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4773 % Double Excitation Contribution : 13.5227 % ||T1||/||T2|| : 2.5288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.653930 | | 3 2 | 1 1 | 7 | | -0.653903 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.155915 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.074490 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.133190 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.155921 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.133195 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.074492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.185986 Printed all double excitations greater than 0.073547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7679 % Double Excitation Contribution : 12.2321 % ||T1||/||T2|| : 2.6787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.658949 | | 3 2 | 1 1 | 7 | | 0.658987 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.136804 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.136803 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.136794 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.136796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.187369 Printed all double excitations greater than 0.069949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6707 % Double Excitation Contribution : 85.3293 % ||T1||/||T2|| : 0.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.167626 | | 2 3 | 2 1 | 15 | | -0.211873 | | 3 2 | 1 1 | 7 | | -0.167604 | | 3 2 | 2 1 | 8 | | -0.211844 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.477624 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.442147 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.477695 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.442218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.076605 Printed all double excitations greater than 0.184748 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** 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 0.7567265601 20.5915771695 2 0.7683345354 20.9074462449 3 1.0470319599 28.4911889396 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.532347007355526 @@ 4 2 -108.520739032068576 @@ 4 3 -108.242041607629645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8919 % Double Excitation Contribution (+/-): 0.3614 % / 2.7467 % ||T1||/||T2|| : 5.5834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.692380 | | 3 2 | 1 1 | 7 | | 0.692548 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.068741 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.035331 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.057030 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.068722 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.057016 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.035318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1913 % Double Excitation Contribution (+/-): 0.3763 % / 3.4324 % ||T1||/||T2|| : 5.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.689856 | | 3 2 | 1 1 | 7 | | -0.689842 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.083761 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.039584 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.059324 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.083762 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.059325 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.039580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.2524 % Double Excitation Contribution (+/-): 0.1199 % / 62.6277 % ||T1||/||T2|| : 0.7705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.245040 | | 2 3 | 2 1 | 15 | | 0.352300 | | 3 2 | 1 1 | 7 | | 0.245088 | | 3 2 | 2 1 | 8 | | 0.352370 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.420890 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.366800 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.420802 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.366716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.122069 Printed all double excitations greater than 0.158427 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2762498912 7.5171419283 2 0.4034896988 10.9795132187 3 0.5861087352 15.9488299825 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.012823676248161 @@ 5 2 -108.885583868684733 @@ 5 3 -108.702964832276706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2620 % Double Excitation Contribution : 2.7380 % ||T1||/||T2|| : 5.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.692559 | | 7 3 | 1 1 | 37 | | 0.692559 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.035050 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.035050 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.040933 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.040933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.033094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6096 % Double Excitation Contribution : 3.3904 % ||T1||/||T2|| : 5.3380 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 | | -0.480867 | | 5 1 | 2 2 | 16 | | 0.261324 | | 6 2 | 1 1 | 29 | | 0.569060 | | 7 3 | 1 1 | 37 | | 0.569060 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.050584 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.050584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9358 % Double Excitation Contribution : 6.0642 % ||T1||/||T2|| : 3.9358 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 | | 0.865627 | | 6 2 | 1 1 | 29 | | 0.251500 | | 7 3 | 1 1 | 37 | | 0.251500 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.075000 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.102221 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.102221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.193841 Printed all double excitations greater than 0.049251 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1642204706 4.4686663195 2 0.2087400200 5.6801048846 3 0.4649777980 12.6526895108 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.124853096921484 @@ 5 2 -109.080333547467333 @@ 5 3 -108.824095769469423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3939 % Double Excitation Contribution (+/-): 0.2081 % / 0.3980 % ||T1||/||T2|| : 12.8058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.693694 | | 7 3 | 1 1 | 37 | | 0.693694 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005096 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005096 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004663 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005102 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007547 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005911 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003734 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.004663 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005102 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.007547 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005911 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003734 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006834 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004426 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.012868 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006776 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004330 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003115 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004088 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003236 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003255 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004113 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004411 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.015014 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003115 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003255 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004113 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004411 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003820 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003521 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.011655 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.012868 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011730 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006776 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.005185 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004330 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009866 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004725 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.015014 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006834 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004426 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004088 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003236 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004442 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004442 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005862 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003973 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003973 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003387 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009760 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003198 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003751 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009760 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003751 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003391 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003601 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004224 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006297 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006427 | | 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003503 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006748 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003576 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009999 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008877 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009999 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008200 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003576 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003283 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005862 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009760 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003973 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003387 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003751 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009760 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003198 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003751 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003601 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003391 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003973 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009999 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004224 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006748 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.006297 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006427 | | 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003503 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008200 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003576 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008877 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009999 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003576 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003283 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.011655 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011730 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.005185 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009866 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004725 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003820 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.003114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3582 % Double Excitation Contribution (+/-): 0.1574 % / 0.4844 % ||T1||/||T2|| : 12.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.696651 | | 7 3 | 1 1 | 37 | | -0.696651 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004767 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004767 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004680 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005463 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007703 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006114 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003798 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004680 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005463 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.007703 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.006114 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003798 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.007075 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004450 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.013047 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013705 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005512 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011777 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005395 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004015 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003372 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004164 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004745 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.015396 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004296 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004222 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004164 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004745 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003372 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004296 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004222 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012422 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.013047 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007903 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013705 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004530 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.005512 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011777 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005395 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.015396 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.007075 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.004450 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004015 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004121 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004121 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005767 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003541 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009678 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003306 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003759 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003517 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003743 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004206 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006250 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006663 | | 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003446 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.007051 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003939 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003551 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009680 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004765 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003525 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009904 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004005 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003238 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005767 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003541 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009678 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003306 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003759 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003743 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003517 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004005 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.004206 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.007051 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.006250 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.006663 | | 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | -0.003446 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003939 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.003551 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004765 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003525 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009904 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009680 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003238 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005146 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004824 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.003259 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.003667 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005091 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.005007 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005146 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004824 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.012422 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.003259 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007903 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004530 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.003667 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005091 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.005007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4733 % Double Excitation Contribution (+/-): 0.5048 % / 1.0219 % ||T1||/||T2|| : 8.0313 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 | | 0.923737 | | 5 1 | 2 2 | 16 | | -0.327413 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.045275 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.045275 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036294 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024712 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2431787052 6.6172291779 2 0.5427957454 14.7702235761 3 0.7667504247 20.8643403986 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.045894862318434 @@ 6 2 -108.746277822062197 @@ 6 3 -108.522323142821065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2000 % Double Excitation Contribution : 5.8000 % ||T1||/||T2|| : 4.0301 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 | | 0.961280 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.061453 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062335 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.126221 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194113 Printed all double excitations greater than 0.048166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3372 % Double Excitation Contribution : 2.6628 % ||T1||/||T2|| : 6.0460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.932689 | | 5 2 | 2 1 | 18 | | -0.279928 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.037913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8807 % Double Excitation Contribution : 6.1193 % ||T1||/||T2|| : 3.9169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.261597 | | 5 2 | 2 1 | 18 | | 0.927963 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 11 2 1 | 15 25 | 1383 | -0.093218 | | 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.068693 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.106109 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.067950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193784 Printed all double excitations greater than 0.049474 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2060227993 5.6061655469 2 0.4950074486 13.4698378705 3 0.7519008526 20.4602629881 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.083050768212587 @@ 6 2 -108.794066118888125 @@ 6 3 -108.537172714874444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4300 % Double Excitation Contribution (+/-): 0.4897 % / 1.0803 % ||T1||/||T2|| : 7.9180 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 | | 0.981099 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026105 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040072 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051291 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.040003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.1667 % / 0.5333 % ||T1||/||T2|| : 11.9107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.919340 | | 5 2 | 2 1 | 18 | | -0.321580 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004079 | | 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007441 | | 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008267 | | 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004526 | | 5 2 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004113 | | 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008267 | | 5 2 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.004085 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003624 | | 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.003820 | | 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.004500 | | 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.006541 | | 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006168 | | 5 2 1 1 | 8 4 2 2 | 22 11 | (-) 592 | 0.003381 | | 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.004096 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005015 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012967 | | 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003891 | | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005870 | | 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.005852 | | 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.003997 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011069 | | 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.008227 | | 5 1 1 2 | 3 6 1 1 | 3 20 | (-) 1086 | -0.004825 | | 5 1 1 2 | 9 6 1 1 | 9 20 | (-) 1092 | -0.003700 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016670 | | 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.004262 | | 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.004633 | | 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.004441 | | 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.003904 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.004431 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.004979 | | 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.004309 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.005405 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.007045 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | -0.010524 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | -0.012118 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.008357 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.007952 | | 5 1 1 2 | 8 11 2 1 | 22 25 | (+) 1390 | -0.004570 | | 5 1 1 2 | 8 11 2 1 | 22 25 | (-) 1390 | -0.006269 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.003971 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004045 | | 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.003735 | | 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007056 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.009178 | | 6 1 2 2 | 8 12 1 1 | 36 26 | (+) 1461 | 0.003368 | | 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004630 | | 7 1 3 2 | 2 6 1 1 | 38 20 | (-) 1121 | 0.003354 | | 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.003936 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.004453 | | 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006169 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.004419 | | 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.005868 | | 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | -0.010780 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.009279 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.003894 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.003447 | | 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | 0.004284 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.009576 | | 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004103 | | 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.003532 | | 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | 0.004594 | | 6 1 1 1 | 2 10 1 2 | 2 23 | (-) 3048 | 0.003887 | | 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.004339 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.007608 | | 6 1 1 1 | 4 10 2 2 | 12 23 | (-) 3058 | 0.003809 | | 6 1 1 1 | 2 11 1 2 | 2 24 | (-) 3088 | -0.003488 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (+) 3098 | -0.004162 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.005009 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.006568 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009363 | | 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.004395 | | 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | -0.008431 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (+) 3129 | -0.003487 | | 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | 0.003505 | | 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | 0.008251 | | 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | 0.008765 | | 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.004142 | | 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004397 | | 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.003903 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004058 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.004946 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003744 | | 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003398 | | 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005043 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | 0.006219 | | 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.003550 | | 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003854 | | 5 1 2 1 | 3 11 1 2 | 19 24 | (+) 3105 | -0.003835 | | 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006912 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | 0.005618 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | -0.008266 | | 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | -0.004548 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011324 | | 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.009822 | | 2 1 5 1 | 1 12 1 1 | 34 12 | (-) 2640 | -0.004323 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.004421 | | 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004637 | | 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.006791 | | 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | 0.006408 | | 6 2 1 2 | 7 2 2 1 | 15 28 | (-) 3261 | -0.003882 | | 6 2 1 2 | 1 4 1 1 | 1 30 | (-) 3327 | 0.003443 | | 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | 0.003869 | | 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.003663 | | 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.005276 | | 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.003768 | | 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.005276 | | 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.003634 | | 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.004296 | | 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.004045 | | 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.003417 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.004060 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.004861 | | 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | 0.006847 | | 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007987 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.004946 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003744 | | 3 2 5 3 | 6 1 1 1 | 39 14 | (+) 4885 | 0.003515 | | 8 3 1 1 | 1 3 2 2 | 4 10 | (-) 5475 | 0.003560 | | 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.003685 | | 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005609 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.011760 | | 7 3 2 1 | 4 4 1 2 | 10 11 | (+) 5506 | 0.003528 | | 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.004238 | | 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004723 | | 7 3 2 1 | 5 5 1 2 | 11 12 | (-) 5532 | 0.003826 | | 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.004530 | | 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.007209 | | 6 3 3 1 | 4 3 1 2 | 18 10 | (-) 5489 | -0.003785 | | 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.007818 | | 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.005835 | | 4 3 5 1 | 3 4 1 2 | 25 11 | (-) 5521 | 0.003348 | | 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004035 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.004231 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004268 | | 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.004309 | | 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.003900 | | 4 1 5 3 | 1 8 1 1 | 23 25 | (+) 5869 | 0.003368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6329 % Double Excitation Contribution (+/-): 0.5744 % / 1.7927 % ||T1||/||T2|| : 6.4224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.320936 | | 5 2 | 2 1 | 18 | | 0.693081 | | 6 1 | 1 1 | 1 | | 0.581476 | | 6 1 | 2 2 | 10 | | 0.202653 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.032073 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.036879 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057198 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.032414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030770 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2431787052 6.6172291779 2 0.5427957454 14.7702235761 3 0.7667504247 20.8643403986 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.045894862318434 @@ 7 2 -108.746277822062197 @@ 7 3 -108.522323142821065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2000 % Double Excitation Contribution : 5.8000 % ||T1||/||T2|| : 4.0301 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 | | 0.961280 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.061453 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062335 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104564 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.126221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194113 Printed all double excitations greater than 0.048166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3372 % Double Excitation Contribution : 2.6628 % ||T1||/||T2|| : 6.0460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.932689 | | 5 3 | 2 1 | 21 | | -0.279928 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.037913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8807 % Double Excitation Contribution : 6.1193 % ||T1||/||T2|| : 3.9169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.261597 | | 5 3 | 2 1 | 21 | | 0.927963 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.106109 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.067950 | | 1 1 5 3 | 12 2 1 1 | 56 19 | 1082 | -0.093218 | | 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.068693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193784 Printed all double excitations greater than 0.049474 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2060227993 5.6061655469 2 0.4950074486 13.4698378705 3 0.7519008526 20.4602629881 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.083050768212587 @@ 7 2 -108.794066118888125 @@ 7 3 -108.537172714874458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4300 % Double Excitation Contribution (+/-): 0.4897 % / 1.0803 % ||T1||/||T2|| : 7.9180 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 | | 0.981099 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026105 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.040003 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051291 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.1667 % / 0.5333 % ||T1||/||T2|| : 11.9107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.919340 | | 5 3 | 2 1 | 21 | | -0.321580 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004079 | | 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007441 | | 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008267 | | 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008267 | | 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004526 | | 5 3 1 1 | 11 1 2 1 | 25 1 | (-) 25 | 0.004113 | | 5 3 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.004085 | | 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003624 | | 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.003820 | | 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.004500 | | 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | 0.006541 | | 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006168 | | 5 3 1 1 | 11 4 2 2 | 25 11 | (-) 595 | 0.003381 | | 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.004096 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005015 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012967 | | 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003891 | | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005870 | | 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | -0.005852 | | 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.003997 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011069 | | 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.007045 | | 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | -0.012118 | | 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.007952 | | 5 1 1 3 | 6 3 1 1 | 6 20 | (-) 1089 | -0.006269 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.004231 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.009178 | | 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004630 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.004453 | | 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006169 | | 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.004309 | | 5 1 1 3 | 1 8 2 1 | 15 25 | (-) 1383 | -0.003700 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.004419 | | 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.005868 | | 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | -0.010780 | | 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.008227 | | 5 1 1 3 | 11 8 2 1 | 25 25 | (-) 1393 | -0.004825 | | 5 1 1 3 | 3 9 1 1 | 3 26 | (-) 1428 | 0.003354 | | 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.003936 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.009279 | | 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.004441 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016670 | | 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.004262 | | 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.004633 | | 6 1 2 3 | 6 9 1 1 | 34 26 | (+) 1459 | -0.003368 | | 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.003904 | | 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.003447 | | 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | 0.004284 | | 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004045 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.004979 | | 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.003735 | | 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007056 | | 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.004045 | | 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.003417 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.004946 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003744 | | 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.004861 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.009576 | | 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004103 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011324 | | 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.003903 | | 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.005276 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004058 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.004946 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003744 | | 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003398 | | 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.004142 | | 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004397 | | 3 1 5 1 | 1 12 1 1 | 34 12 | (-) 3560 | -0.004323 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.004421 | | 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.003532 | | 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | 0.004594 | | 7 2 1 2 | 4 1 1 1 | 4 27 | (-) 4130 | 0.003887 | | 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.004339 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.004060 | | 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004637 | | 7 2 1 2 | 4 2 1 1 | 4 28 | (-) 4170 | -0.003488 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (+) 4180 | -0.004162 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.005009 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.006568 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009363 | | 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.006791 | | 7 2 1 2 | 5 3 1 1 | 5 29 | (+) 4211 | -0.003487 | | 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | 0.003505 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | -0.006847 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | 0.008251 | | 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | 0.006408 | | 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | 0.008765 | | 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.004395 | | 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | -0.008431 | | 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003854 | | 8 2 2 2 | 1 6 1 1 | 17 32 | (-) 4343 | -0.003882 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.007608 | | 5 2 3 2 | 2 1 1 1 | 21 27 | (-) 4147 | 0.003809 | | 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005043 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | 0.006219 | | 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.003550 | | 5 2 3 2 | 2 2 1 1 | 21 28 | (+) 4187 | -0.003835 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007987 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.009822 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | 0.005618 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | -0.008266 | | 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | -0.004548 | | 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.005276 | | 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.003768 | | 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006912 | | 7 3 1 3 | 3 1 1 1 | 3 34 | (+) 4409 | -0.003515 | | 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | 0.003869 | | 7 3 1 3 | 2 1 2 1 | 10 34 | (-) 4416 | 0.003443 | | 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.003663 | | 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.003634 | | 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.004296 | | 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.003900 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004268 | | 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | 0.010524 | | 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.008357 | | 8 1 1 2 | 1 9 2 1 | 4 23 | (+) 5800 | 0.004570 | | 8 1 1 2 | 1 10 2 1 | 4 24 | (-) 5825 | 0.003348 | | 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.007818 | | 7 1 2 2 | 2 8 1 1 | 8 22 | (-) 5779 | 0.003560 | | 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.003685 | | 7 1 2 2 | 4 9 1 1 | 10 23 | (-) 5806 | -0.003785 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.011760 | | 7 1 2 2 | 8 9 1 1 | 14 23 | (+) 5810 | 0.003528 | | 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.004238 | | 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.003894 | | 7 1 2 2 | 6 10 1 1 | 12 24 | (-) 5833 | -0.003826 | | 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.007209 | | 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005609 | | 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.004431 | | 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004723 | | 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.003971 | | 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.004530 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.004309 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.005835 | | 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.005405 | | 4 1 5 2 | 3 11 1 1 | 25 25 | (+) 5871 | 0.003368 | | 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6329 % Double Excitation Contribution (+/-): 0.5744 % / 1.7927 % ||T1||/||T2|| : 6.4224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.320936 | | 5 3 | 2 1 | 21 | | 0.693081 | | 7 1 | 1 1 | 1 | | 0.581476 | | 7 1 | 2 2 | 10 | | 0.202653 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057198 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.032414 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.036879 | | 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.032073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030770 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2493229906 6.7844236888 2 0.2762499984 7.5171448446 3 0.8918551240 24.2686124381 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.039750576910407 @@ 8 2 -109.012823569077128 @@ 8 3 -108.397218443507185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7322 % Double Excitation Contribution : 2.2678 % ||T1||/||T2|| : 6.5648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.693028 | | 7 2 | 1 1 | 7 | | 0.693034 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.030470 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.030471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2620 % Double Excitation Contribution : 2.7380 % ||T1||/||T2|| : 5.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.692562 | | 7 2 | 1 1 | 7 | | 0.692557 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040931 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.033094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1335 % Double Excitation Contribution : 6.8665 % ||T1||/||T2|| : 3.6829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.676786 | | 7 2 | 2 1 | 8 | | 0.676767 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.077855 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.091684 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.091679 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.077859 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.057277 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.057282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193011 Printed all double excitations greater than 0.052408 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2087395155 5.6800911553 2 0.2465650736 6.7093769497 3 0.8857567769 24.1026679736 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.080334052008226 @@ 8 2 -109.042508493911825 @@ 8 3 -108.403316790551045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3582 % Double Excitation Contribution (+/-): 0.1574 % / 0.4844 % ||T1||/||T2|| : 12.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.696650 | | 7 2 | 1 1 | 7 | | 0.696652 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004767 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004767 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004680 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005463 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004680 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005463 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007703 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006114 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003799 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007703 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006114 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003799 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.012974 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.009602 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004773 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.015469 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.011178 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.005189 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004957 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006621 | | 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003334 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006621 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003334 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004957 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.012422 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.015469 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007903 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.011178 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004530 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.005190 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.012974 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009602 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004773 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.004121 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.004121 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005767 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009678 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003759 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003306 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003517 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003743 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003541 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.004206 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.006251 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006663 | | 6 4 1 2 | 8 3 2 1 | 16 17 | (+) 1967 | 0.003447 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.007051 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004764 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003525 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009903 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009680 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004006 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005090 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003939 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003551 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003238 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005767 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003541 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003306 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009678 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003759 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003743 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003517 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.004207 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.007051 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.006251 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006663 | | 7 1 1 2 | 2 6 2 1 | 10 20 | (+) 3601 | 0.003447 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004764 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003939 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003525 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009903 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004005 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005090 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009680 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003551 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003238 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005146 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004824 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003428 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005010 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003667 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006967 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.005006 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004163 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004745 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004015 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005146 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004823 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.012422 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007903 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004530 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003667 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003428 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.005006 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004163 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004745 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004015 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006967 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1550 % Double Excitation Contribution (+/-): 0.1905 % / 0.6545 % ||T1||/||T2|| : 10.8326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697963 | | 7 2 | 1 1 | 7 | | -0.697948 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.020348 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.020348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2092 % Double Excitation Contribution (+/-): 0.3509 % / 1.4400 % ||T1||/||T2|| : 7.4054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.692269 | | 7 2 | 2 1 | 8 | | 0.692262 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.033706 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.040589 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.040591 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.033704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198201 Printed all double excitations greater than 0.026764 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.2890735674813953 Iter. 1: Coupled cluster CCSD energy : -109.1495224338273573 Iter. 2: Coupled cluster CCSD energy : -109.1983089246487566 Iter. 3: Coupled cluster CCSD energy : -109.2032381130928087 Iter. 4: Coupled cluster CCSD energy : -109.2075571560322942 Iter. 5: Coupled cluster CCSD energy : -109.2086057735327671 Iter. 6: Coupled cluster CCSD energy : -109.2088220769464471 Iter. 7: Coupled cluster CCSD energy : -109.2088896863802177 Iter. 8: Coupled cluster CCSD energy : -109.2089054929414118 Iter. 9: Coupled cluster CCSD energy : -109.2089043808102389 Iter. 10: Coupled cluster CCSD energy : -109.2089050979907370 Iter. 11: Coupled cluster CCSD energy : -109.2089044452440021 Iter. 12: Coupled cluster CCSD energy : -109.2089047359130802 Iter. 13: Coupled cluster CCSD energy : -109.2089046135228187 Iter. 14: Coupled cluster CCSD energy : -109.2089046473659124 Iter. 15: Coupled cluster CCSD energy : -109.2089046560608523 CCSD energy converged to within 0.10D-07 is -109.208904656061 Final 2-norm of the CC vector function: 7.42881592D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7627433407 Total RSTAR energy: -109.2890735675 Total CCSD energy: -109.2089046561 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3866141635 10.5203065437 2 0.4479649648 12.1897467686 3 0.5268622837 14.3366520285 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.822290492573558 @@ 1 2 -108.760939691303292 @@ 1 3 -108.682042372324801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0875 % Double Excitation Contribution : 98.9125 % ||T1||/||T2|| : 0.1049 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 | 27 | | 0.062718 | | 2 2 | 2 1 | 28 | | -0.024790 | | 3 3 | 1 1 | 34 | | 0.062719 | | 3 3 | 2 1 | 35 | | -0.024788 | | 5 5 | 1 1 | 41 | | -0.032683 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.385271 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.385272 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.764191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.020857 Printed all double excitations greater than 0.198910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0263 % Double Excitation Contribution : 99.9737 % ||T1||/||T2|| : 0.0162 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 | 31 | | 0.011470 | | 3 3 | 5 1 | 38 | | 0.011470 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281572 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.563150 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281576 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281575 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.563151 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.003244 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1706 % Double Excitation Contribution : 96.8294 % ||T1||/||T2|| : 0.1810 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 | 27 | | -0.118581 | | 2 2 | 2 1 | 28 | | 0.039454 | | 3 3 | 1 1 | 34 | | 0.118581 | | 3 3 | 2 1 | 35 | | -0.039454 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.253033 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.253034 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.619256 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.619257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.035612 Printed all double excitations greater than 0.196804 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5787417233 15.7483633915 2 0.6126700351 16.6715997180 3 0.6529888673 17.7687309522 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.630162932744511 @@ 1 2 -108.596234621000733 @@ 1 3 -108.555915788787971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2880 % Double Excitation Contribution (+/-): 71.5071 % / 10.2049 % ||T1||/||T2|| : 0.4731 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 | 27 | | 0.257691 | | 3 3 | 1 1 | 34 | | 0.257691 | | 5 5 | 1 1 | 41 | | 0.177240 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.802622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8991 Printed all single excitations greater than 0.085529 Printed all double excitations greater than 0.180789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2740 % Double Excitation Contribution (+/-): 0.3406 % / 1.3854 % ||T1||/||T2|| : 7.5456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.961392 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.041082 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.041082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8737 % Double Excitation Contribution (+/-): 0.9062 % / 9.2201 % ||T1||/||T2|| : 2.9791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.872001 | | 5 5 | 2 1 | 42 | | -0.278650 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.065033 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.065033 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.067734 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.171291 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.171291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.189603 Printed all double excitations greater than 0.063644 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4223023887 11.4914325522 2 0.5476333947 14.9018627088 3 0.5818338615 15.8325047522 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.786602267343468 @@ 2 2 -108.661271261384002 @@ 2 3 -108.627070794540600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.1001 % Double Excitation Contribution : 46.8999 % ||T1||/||T2|| : 1.0640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.715541 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.514655 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.179522 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.338563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.145740 Printed all double excitations greater than 0.136967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6587 % Double Excitation Contribution : 63.3413 % ||T1||/||T2|| : 0.7608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.597152 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.275465 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.368643 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.573810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.121093 Printed all double excitations greater than 0.159174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4749 % Double Excitation Contribution : 86.5251 % ||T1||/||T2|| : 0.3946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.153967 | | 2 1 | 1 2 | 8 | | -0.085457 | | 6 5 | 1 1 | 31 | | 0.316848 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.482645 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.193981 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.725959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.073416 Printed all double excitations greater than 0.186038 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3771805755 10.2636055552 2 0.4459883843 12.1359612783 3 0.5072211008 13.8021882543 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.831724080606676 @@ 2 2 -108.762916271763018 @@ 2 3 -108.701683555222900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5532 % Double Excitation Contribution (+/-): 0.1252 % / 4.3216 % ||T1||/||T2|| : 4.6355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.964198 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047630 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.125913 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.046810 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.097195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3366 % Double Excitation Contribution (+/-): 12.3146 % / 84.3488 % ||T1||/||T2|| : 0.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.047383 | | 2 1 | 1 2 | 8 | | 0.144124 | | 2 1 | 2 2 | 9 | | -0.047358 | | 6 5 | 1 1 | 31 | | 0.071375 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.609239 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.339023 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.643576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.036533 Printed all double excitations greater than 0.196635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2586 % Double Excitation Contribution (+/-): 37.4839 % / 47.2574 % ||T1||/||T2|| : 0.4243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.380534 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.596905 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.516369 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.411006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.078125 Printed all double excitations greater than 0.184110 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4223023887 11.4914325522 2 0.5476333947 14.9018627088 3 0.5818338615 15.8325047522 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.786602267343468 @@ 3 2 -108.661271261384002 @@ 3 3 -108.627070794540600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.1001 % Double Excitation Contribution : 46.8999 % ||T1||/||T2|| : 1.0640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.715541 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.179522 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.514655 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.338563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.145740 Printed all double excitations greater than 0.136967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6587 % Double Excitation Contribution : 63.3413 % ||T1||/||T2|| : 0.7608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.597152 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.275465 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.573810 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.368643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.121093 Printed all double excitations greater than 0.159174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4749 % Double Excitation Contribution : 86.5251 % ||T1||/||T2|| : 0.3946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.153967 | | 3 1 | 1 2 | 8 | | -0.085457 | | 7 5 | 1 1 | 31 | | 0.316848 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.193981 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482645 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.725959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.073416 Printed all double excitations greater than 0.186038 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3771805755 10.2636055552 2 0.4459883843 12.1359612783 3 0.5072211008 13.8021882543 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.831724080606676 @@ 3 2 -108.762916271763018 @@ 3 3 -108.701683555222900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5532 % Double Excitation Contribution (+/-): 0.1252 % / 4.3216 % ||T1||/||T2|| : 4.6355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.964198 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.125913 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047630 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.046810 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.097195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3366 % Double Excitation Contribution (+/-): 12.3146 % / 84.3488 % ||T1||/||T2|| : 0.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.047383 | | 3 1 | 1 2 | 8 | | 0.144124 | | 3 1 | 2 2 | 9 | | -0.047358 | | 7 5 | 1 1 | 31 | | 0.071375 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.609239 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.339023 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.643576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.036533 Printed all double excitations greater than 0.196635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2586 % Double Excitation Contribution (+/-): 37.4839 % / 47.2574 % ||T1||/||T2|| : 0.4243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.380534 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.516369 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.596905 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.411006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.078125 Printed all double excitations greater than 0.184110 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5268622847 14.3366520550 2 0.5306906145 14.4408262068 3 0.5721060906 15.5677986409 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.682042371350320 @@ 4 2 -108.678214041597116 @@ 4 3 -108.636798565435640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6653 % Double Excitation Contribution : 98.3347 % ||T1||/||T2|| : 0.1301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.085938 | | 2 3 | 2 1 | 15 | | -0.028593 | | 3 2 | 1 1 | 7 | | 0.085938 | | 3 2 | 2 1 | 8 | | -0.028593 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.632104 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.265342 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.632172 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.265410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.025809 Printed all double excitations greater than 0.198328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1807 % Double Excitation Contribution : 94.8193 % ||T1||/||T2|| : 0.2337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.151159 | | 2 3 | 2 1 | 15 | | -0.050979 | | 3 2 | 1 1 | 7 | | 0.151159 | | 3 2 | 2 1 | 8 | | -0.050979 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.231760 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.605770 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.231714 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.605816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.045522 Printed all double excitations greater than 0.194750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2946 % Double Excitation Contribution : 92.7054 % ||T1||/||T2|| : 0.2805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.182154 | | 3 2 | 1 1 | 7 | | -0.182154 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.461998 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.461993 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.461998 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.461993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.054017 Printed all double excitations greater than 0.192567 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3848820760 10.4731740447 2 0.4440828174 12.0841081647 3 0.5480063692 14.9120118607 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.824022580093896 @@ 4 2 -108.764821838684895 @@ 4 3 -108.660898286903105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2977 % Double Excitation Contribution (+/-): 0.0726 % / 99.6297 % ||T1||/||T2|| : 0.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.035461 | | 3 2 | 1 1 | 7 | | -0.035461 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.492188 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.482281 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.492188 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.482281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.010912 Printed all double excitations greater than 0.199702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1763 % Double Excitation Contribution (+/-): 0.1734 % / 98.6503 % ||T1||/||T2|| : 0.1091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.072984 | | 3 2 | 1 1 | 7 | | -0.072984 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.500245 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.470532 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.500245 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.470532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.021691 Printed all double excitations greater than 0.198820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8534 % Double Excitation Contribution (+/-): 4.8659 % / 80.2807 % ||T1||/||T2|| : 0.4177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.255723 | | 2 3 | 2 1 | 15 | | 0.088589 | | 3 2 | 1 1 | 7 | | 0.255723 | | 3 2 | 2 1 | 8 | | -0.088589 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.386361 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.369763 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.395393 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.369763 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.395393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.077080 Printed all double excitations greater than 0.184550 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2273249111 6.1858254963 2 0.3857417584 10.4965671931 3 0.6090383306 16.5727760135 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.981579744964762 @@ 5 2 -108.823162897680604 @@ 5 3 -108.599866325426277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6670 % Double Excitation Contribution : 4.3330 % ||T1||/||T2|| : 4.6988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.685959 | | 7 3 | 1 1 | 37 | | 0.685959 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.048351 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.060033 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.060033 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.048351 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.045845 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.055777 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.045845 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.055777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195619 Printed all double excitations greater than 0.041632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9581 % Double Excitation Contribution : 4.0419 % ||T1||/||T2|| : 4.8725 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 | | -0.512902 | | 5 1 | 2 2 | 16 | | 0.291906 | | 6 2 | 1 1 | 29 | | 0.542698 | | 7 3 | 1 1 | 37 | | 0.542698 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.041042 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.041042 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.050493 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.050493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7018 % Double Excitation Contribution : 6.2982 % ||T1||/||T2|| : 3.8571 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 | | 0.818540 | | 6 2 | 1 1 | 29 | | 0.281596 | | 7 3 | 1 1 | 37 | | 0.281596 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.066515 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.077799 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.077799 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.055072 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.056641 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055072 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.056641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.193599 Printed all double excitations greater than 0.050192 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0988347214 2.6894295775 2 0.1573967332 4.2829829793 3 0.4433998638 12.0655240537 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.110069934652785 @@ 5 2 -109.051507922904051 @@ 5 3 -108.765504792217499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4147 % Double Excitation Contribution (+/-): 0.1664 % / 0.4189 % ||T1||/||T2|| : 13.0333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.693356 | | 7 3 | 1 1 | 37 | | 0.693356 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005397 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005397 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003598 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004690 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006914 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005573 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003332 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003598 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004690 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006914 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005573 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003332 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005789 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003427 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003387 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004681 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003774 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003141 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003783 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004353 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004786 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008080 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003141 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003387 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003783 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004353 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004786 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003455 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003078 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009028 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005789 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009974 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003946 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008951 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004013 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008080 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004681 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003774 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003427 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004258 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004258 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003222 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003259 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007020 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003724 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005422 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003209 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005422 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004278 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011501 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003700 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003790 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004023 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011501 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004023 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003554 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004283 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003215 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003693 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003427 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003997 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004891 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005679 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003268 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005880 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003941 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011957 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003293 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013522 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003991 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011957 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003268 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007986 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003941 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004095 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004155 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003222 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003259 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007020 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011501 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003427 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003997 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005422 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003209 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004278 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004023 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003724 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011501 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003700 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003790 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004023 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004283 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003215 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003554 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003693 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005422 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003268 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011957 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005880 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004891 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005679 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003268 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007986 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003941 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013522 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011957 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003293 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003941 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003991 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004095 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004155 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009028 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009974 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003946 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008951 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004013 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003455 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3287 % Double Excitation Contribution (+/-): 0.0916 % / 0.5798 % ||T1||/||T2|| : 12.1637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.696250 | | 7 3 | 1 1 | 37 | | -0.696250 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.016904 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.016904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6267 % Double Excitation Contribution (+/-): 0.2203 % / 1.1530 % ||T1||/||T2|| : 8.4744 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 | | 0.905423 | | 5 1 | 2 2 | 16 | | -0.369178 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.036625 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.036625 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.024358 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.024358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023438 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2247968693 6.1170339805 2 0.4954445274 13.4817313888 3 0.6714741868 18.2717420829 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.984107786732508 @@ 6 2 -108.713460128697861 @@ 6 3 -108.537430469305875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3722 % Double Excitation Contribution : 5.6278 % ||T1||/||T2|| : 4.0950 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 | | 0.962196 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049933 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.053522 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.131320 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.078183 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.050976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5791 % Double Excitation Contribution : 4.4209 % ||T1||/||T2|| : 4.6497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.911564 | | 5 2 | 2 1 | 18 | | -0.305664 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.078681 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8826 % Double Excitation Contribution : 49.1174 % ||T1||/||T2|| : 1.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.673165 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.510777 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181638 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.358199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.142664 Printed all double excitations greater than 0.140168 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1808067665 4.9200023906 2 0.4467019985 12.1553797086 3 0.6682491282 18.1839837761 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.028097889575832 @@ 6 2 -108.762202657559385 @@ 6 3 -108.540655527837302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7388 % Double Excitation Contribution (+/-): 0.2054 % / 1.0558 % ||T1||/||T2|| : 8.8481 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 | | 0.981960 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023867 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031024 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046579 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024066 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.022590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0329 % Double Excitation Contribution (+/-): 0.1292 % / 0.8379 % ||T1||/||T2|| : 10.1193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.908599 | | 5 2 | 2 1 | 18 | | -0.347240 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.029843 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.0756 % Double Excitation Contribution (+/-): 3.2351 % / 32.6893 % ||T1||/||T2|| : 1.3355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.767784 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.280317 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.167939 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.437910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.160094 Printed all double excitations greater than 0.119874 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2247968693 6.1170339805 2 0.4954445274 13.4817313888 3 0.6714741868 18.2717420829 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.984107786732508 @@ 7 2 -108.713460128697847 @@ 7 3 -108.537430469305875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3722 % Double Excitation Contribution : 5.6278 % ||T1||/||T2|| : 4.0950 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 | | 0.962196 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049933 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.053522 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.078183 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.131320 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.050976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5791 % Double Excitation Contribution : 4.4209 % ||T1||/||T2|| : 4.6497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.911564 | | 5 3 | 2 1 | 21 | | -0.305664 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.078681 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.049871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8826 % Double Excitation Contribution : 49.1174 % ||T1||/||T2|| : 1.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.673165 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181638 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.510777 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.358199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.142664 Printed all double excitations greater than 0.140168 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1808067665 4.9200023906 2 0.4467019985 12.1553797086 3 0.6682491282 18.1839837761 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.028097889575832 @@ 7 2 -108.762202657559385 @@ 7 3 -108.540655527837302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7388 % Double Excitation Contribution (+/-): 0.2054 % / 1.0558 % ||T1||/||T2|| : 8.8481 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 | | 0.981960 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023867 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.022590 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046579 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024066 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0329 % Double Excitation Contribution (+/-): 0.1292 % / 0.8379 % ||T1||/||T2|| : 10.1193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.908599 | | 5 3 | 2 1 | 21 | | -0.347240 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.029843 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.024538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.0756 % Double Excitation Contribution (+/-): 3.2351 % / 32.6893 % ||T1||/||T2|| : 1.3355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.767784 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.167939 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.280317 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.437910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.160094 Printed all double excitations greater than 0.119874 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2058836285 5.6023785176 2 0.2273249656 6.1858269800 3 0.8459553046 23.0196148168 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.003021027561886 @@ 8 2 -108.981579690440398 @@ 8 3 -108.362949351502280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0324 % Double Excitation Contribution : 2.9676 % ||T1||/||T2|| : 5.7181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.690018 | | 7 2 | 1 1 | 7 | | 0.690018 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009805 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009805 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008997 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008997 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.013291 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010522 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.013291 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010522 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012598 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.033094 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.018798 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.008446 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009216 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.027543 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024102 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.009667 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009216 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014071 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.015150 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013305 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013305 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.015150 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012598 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.027543 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024102 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.009667 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009216 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.033094 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.018798 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.008446 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009216 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014071 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007458 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007458 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013486 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023076 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010313 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007969 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008011 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023076 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008011 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007184 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007257 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010313 | | 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.007406 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011403 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011403 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007116 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007116 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024196 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007953 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024196 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007953 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007861 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008690 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013486 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010313 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010313 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007969 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023076 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008011 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023076 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008011 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007184 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007257 | | 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.007406 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011403 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007116 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011403 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007116 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024196 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024196 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007953 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007953 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007861 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008690 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012598 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.015948 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.021430 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | 0.007149 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009216 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016884 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.021499 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.016126 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009216 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018729 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014071 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007288 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009962 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009114 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007101 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012598 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.021499 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.016126 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009216 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.015948 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.021430 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | -0.007149 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009216 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014071 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007288 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009962 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009114 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007101 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018729 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197010 Printed all double excitations greater than 0.006891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6671 % Double Excitation Contribution : 4.3329 % ||T1||/||T2|| : 4.6988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.685959 | | 7 2 | 1 1 | 7 | | 0.685959 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.045846 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.055776 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.045846 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.055776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195619 Printed all double excitations greater than 0.041631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5527 % Double Excitation Contribution : 17.4473 % ||T1||/||T2|| : 2.1752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.635689 | | 7 2 | 2 1 | 8 | | 0.635681 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.099249 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.122725 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.122724 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.099250 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.086481 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.086480 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.114162 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.135423 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.135424 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.114164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.181717 Printed all double excitations greater than 0.083540 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1573964333 4.2829748192 2 0.1944322023 5.2907693597 3 0.7508853307 20.4326292307 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.051508222781720 @@ 8 2 -109.014472453757691 @@ 8 3 -108.458019325382836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3286 % Double Excitation Contribution (+/-): 0.0916 % / 0.5798 % ||T1||/||T2|| : 12.1635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.696249 | | 7 2 | 1 1 | 7 | | 0.696249 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005316 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005316 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.003692 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004741 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.003692 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004741 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007191 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005543 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003437 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007191 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005543 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003437 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009182 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007505 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014916 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009353 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004049 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004106 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006993 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006993 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004106 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014916 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009353 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004049 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009182 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007505 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003959 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003959 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003329 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006822 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011721 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003729 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003913 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003838 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004093 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003714 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003762 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003834 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003822 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003932 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003325 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003522 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004926 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004112 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005516 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005826 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005603 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003445 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014045 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004051 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003545 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011838 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004176 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003298 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005051 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003331 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003975 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003951 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003902 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004116 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003329 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006822 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003714 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004926 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003838 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003762 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003834 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011721 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004093 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003932 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003325 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003822 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003522 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003729 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003913 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005826 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004112 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005516 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003545 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003298 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005603 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003445 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003975 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014045 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004176 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005051 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003331 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011838 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003951 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004051 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003902 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004116 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005333 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006312 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006880 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003441 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005301 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.008596 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006487 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004832 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008761 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003430 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006961 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003688 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004180 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005032 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004511 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003543 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005333 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006312 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.008596 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006487 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004832 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003441 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006880 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003430 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006961 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003688 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004180 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005032 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004511 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003543 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008761 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.003277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9183 % Double Excitation Contribution (+/-): 0.1097 % / 0.9720 % ||T1||/||T2|| : 9.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.696514 | | 7 2 | 1 1 | 7 | | -0.696514 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.022731 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.027892 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.022731 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.027892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2562 % Double Excitation Contribution (+/-): 0.6043 % / 96.1396 % ||T1||/||T2|| : 0.1835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.073260 | | 6 3 | 2 1 | 16 | | -0.039766 | | 7 2 | 2 1 | 8 | | -0.039771 | | 8 1 | 1 2 | 4 | | -0.150741 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.675265 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.675262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.036090 Printed all double excitations greater than 0.196717 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.2089046560608523 Iter. 1: Coupled cluster CC3 energy : -109.2568355507249294 Iter. 2: Coupled cluster CC3 energy : -109.2456495396905467 Iter. 3: Coupled cluster CC3 energy : -109.2472334807834216 Iter. 4: Coupled cluster CC3 energy : -109.2476375440621865 Iter. 5: Coupled cluster CC3 energy : -109.2478047167991377 Iter. 6: Coupled cluster CC3 energy : -109.2479035325951600 Iter. 7: Coupled cluster CC3 energy : -109.2479302711033711 Iter. 8: Coupled cluster CC3 energy : -109.2479368456903757 Iter. 9: Coupled cluster CC3 energy : -109.2479377444506810 Iter. 10: Coupled cluster CC3 energy : -109.2479375604594765 Iter. 11: Coupled cluster CC3 energy : -109.2479378277755444 Iter. 12: Coupled cluster CC3 energy : -109.2479378062803335 Iter. 13: Coupled cluster CC3 energy : -109.2479378253205482 Iter. 14: Coupled cluster CC3 energy : -109.2479378275561999 CC3 energy converged to within 0.10D-07 is -109.247937827556 Final 2-norm of the CC vector function: 3.48107410D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7627433407 Total RSTAR energy: -109.2089046561 Total CC3 energy: -109.2479378276 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.526862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3077741852 8.3749616046 2 0.3781160305 10.2890605806 3 0.4393221398 11.9545635369 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.940163642313252 @@ 1 2 -108.869821797104677 @@ 1 3 -108.808615687797584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7365 % Double Excitation Contribution : 99.2635 % ||T1||/||T2|| : 0.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.019604 | | 2 2 | 1 1 | 27 | | 0.052021 | | 2 2 | 2 1 | 28 | | -0.021146 | | 3 3 | 1 1 | 34 | | 0.052021 | | 3 3 | 2 1 | 35 | | -0.021146 | | 5 5 | 1 1 | 41 | | -0.018768 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.379886 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.379886 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.017164 Printed all double excitations greater than 0.199262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0249 % Double Excitation Contribution : 99.9751 % ||T1||/||T2|| : 0.0158 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 | 31 | | 0.011165 | | 3 3 | 5 1 | 38 | | 0.011165 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281478 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.562958 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281478 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281479 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.562958 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.003158 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1668 % Double Excitation Contribution : 99.8332 % ||T1||/||T2|| : 0.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 16 | | -0.014040 | | 2 2 | 1 1 | 27 | | 0.022362 | | 2 2 | 2 1 | 28 | | -0.010977 | | 3 3 | 1 1 | 34 | | -0.022362 | | 3 3 | 2 1 | 35 | | 0.010977 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.211902 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.211901 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.617134 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.617135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.008168 Printed all double excitations greater than 0.199833 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= 0.439322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310508 8.449343 2 0.380568 10.355778 3 0.442823 12.049832 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= 0.442823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310395 8.446287 2 0.380473 10.353198 3 0.442691 12.046236 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= 0.442691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310399 8.446392 2 0.380477 10.353296 3 0.442696 12.046370 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 -108.805241853853033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7469 % Double Excitation Contribution : 99.2531 % ||T1||/||T2|| : 0.0867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.019350 | | 2 2 | 1 1 | 27 | | 0.052410 | | 2 2 | 2 1 | 28 | | -0.021275 | | 3 3 | 1 1 | 34 | | 0.052410 | | 3 3 | 2 1 | 35 | | -0.021275 | | 5 5 | 1 1 | 41 | | -0.019257 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.380013 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.380013 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.017285 Printed all double excitations greater than 0.199252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0250 % Double Excitation Contribution : 99.9750 % ||T1||/||T2|| : 0.0158 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 | 31 | | 0.011179 | | 3 3 | 5 1 | 38 | | 0.011179 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281462 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.562920 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281462 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281461 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.562918 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.003162 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1549 % Double Excitation Contribution : 99.8451 % ||T1||/||T2|| : 0.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 16 | | -0.013313 | | 2 2 | 1 1 | 27 | | 0.021577 | | 2 2 | 2 1 | 28 | | -0.010447 | | 2 2 | 5 1 | 31 | | 0.007969 | | 3 3 | 1 1 | 34 | | -0.021577 | | 3 3 | 2 1 | 35 | | 0.010447 | | 3 3 | 5 1 | 38 | | -0.007969 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.623441 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.623441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8825 Printed all single excitations greater than 0.007872 Printed all double excitations greater than 0.199845 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= 0.380477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312249 8.496722 2 0.382139 10.398526 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= 0.382139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312202 8.495450 2 0.382096 10.397348 Converged root to diff. 0.000043 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.865842300714405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7541 % Double Excitation Contribution : 99.2459 % ||T1||/||T2|| : 0.0872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.019178 | | 2 2 | 1 1 | 27 | | 0.052676 | | 2 2 | 2 1 | 28 | | -0.021366 | | 3 3 | 1 1 | 34 | | 0.052676 | | 3 3 | 2 1 | 35 | | -0.021366 | | 5 5 | 1 1 | 41 | | -0.019587 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.380121 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.380121 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.017368 Printed all double excitations greater than 0.199244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0250 % Double Excitation Contribution : 99.9750 % ||T1||/||T2|| : 0.0158 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 | 31 | | 0.011185 | | 3 3 | 5 1 | 38 | | 0.011185 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281448 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.562895 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281448 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281448 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.562895 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.003164 Printed all double excitations greater than 0.199975 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314191 8.549561 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314137 8.548102 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.933800835450825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7619 % Double Excitation Contribution : 99.2381 % ||T1||/||T2|| : 0.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.019005 | | 2 2 | 1 1 | 27 | | 0.052958 | | 2 2 | 2 1 | 28 | | -0.021465 | | 3 3 | 1 1 | 34 | | 0.052958 | | 3 3 | 2 1 | 35 | | -0.021465 | | 5 5 | 1 1 | 41 | | -0.019936 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.380235 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.380235 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.017457 Printed all double excitations greater than 0.199237 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.652989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4783459231 13.0164546994 2 0.5939086817 16.1610773222 3 0.6002159207 16.3327060284 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.769591904433867 @@ 1 2 -108.654029145899926 @@ 1 3 -108.647721906806865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3016 % Double Excitation Contribution (+/-): 84.1854 % / 12.5130 % ||T1||/||T2|| : 0.1848 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 | 27 | | 0.085073 | | 2 2 | 2 1 | 28 | | -0.043680 | | 3 3 | 1 1 | 34 | | 0.085073 | | 3 3 | 2 1 | 35 | | -0.043680 | | 5 5 | 1 1 | 41 | | 0.103450 | | 5 5 | 2 1 | 42 | | -0.041037 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.864062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8816 Printed all single excitations greater than 0.036341 Printed all double excitations greater than 0.196671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.3140 % Double Excitation Contribution (+/-): 0.6474 % / 37.0386 % ||T1||/||T2|| : 1.2859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.618775 | | 5 5 | 1 1 | 41 | | 0.452395 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.388941 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.135077 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.388941 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.135077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.157878 Printed all double excitations greater than 0.122778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0112 % Double Excitation Contribution (+/-): 0.4526 % / 5.5362 % ||T1||/||T2|| : 3.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.914002 | | 5 5 | 1 1 | 41 | | -0.212027 | | 5 5 | 2 1 | 42 | | 0.199285 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.049536 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.049536 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.114453 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.062085 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.114453 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.062085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048944 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= 0.600216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480732 13.081394 2 0.595483 16.203930 3 0.600920 16.351871 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= 0.600920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480704 13.080614 2 0.595470 16.203567 3 0.600915 16.351739 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.647022443960424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4637 % Double Excitation Contribution (+/-): 84.0522 % / 12.4842 % ||T1||/||T2|| : 0.1894 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 | 27 | | 0.088871 | | 2 2 | 2 1 | 28 | | -0.044199 | | 3 3 | 1 1 | 34 | | 0.088871 | | 3 3 | 2 1 | 35 | | -0.044199 | | 5 5 | 1 1 | 41 | | 0.104085 | | 5 5 | 2 1 | 42 | | -0.041201 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.863413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8819 Printed all single excitations greater than 0.037222 Printed all double excitations greater than 0.196506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.2417 % Double Excitation Contribution (+/-): 0.6035 % / 31.1548 % ||T1||/||T2|| : 1.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.690397 | | 5 5 | 1 1 | 41 | | 0.414138 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.355893 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.121536 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.355893 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.121536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.165217 Printed all double excitations greater than 0.112709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4699 % Double Excitation Contribution (+/-): 0.4644 % / 7.0658 % ||T1||/||T2|| : 3.5043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.895339 | | 5 5 | 1 1 | 41 | | -0.246360 | | 5 5 | 2 1 | 42 | | 0.207860 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.138398 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.070816 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.138398 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.070816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192323 Printed all double excitations greater than 0.054882 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= 0.595470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307946 8.379637 2 0.480941 13.087082 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= 0.480941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311542 8.477498 2 0.485756 13.218094 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= 0.485756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311398 8.473566 2 0.485563 13.212838 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= 0.485563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311404 8.473725 2 0.485570 13.213031 Converged root to diff. -0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.762367845297689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2429 % Double Excitation Contribution (+/-): 0.0656 % / 99.6916 % ||T1||/||T2|| : 0.0493 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 | 27 | | -0.031853 | | 3 3 | 1 1 | 34 | | 0.031853 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.974374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.009856 Printed all double excitations greater than 0.199757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8150 % Double Excitation Contribution (+/-): 83.7620 % / 12.4230 % ||T1||/||T2|| : 0.1992 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 | 27 | | 0.096554 | | 2 2 | 2 1 | 28 | | -0.045277 | | 3 3 | 1 1 | 34 | | 0.096556 | | 3 3 | 2 1 | 35 | | -0.045278 | | 5 5 | 1 1 | 41 | | 0.105565 | | 5 5 | 2 1 | 42 | | -0.041539 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.862024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8824 Printed all single excitations greater than 0.039064 Printed all double excitations greater than 0.196148 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316373 8.608957 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316239 8.605298 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316243 8.605397 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.931695281654257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2454 % Double Excitation Contribution (+/-): 0.0655 % / 99.6891 % ||T1||/||T2|| : 0.0496 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 | 27 | | -0.032030 | | 3 3 | 1 1 | 34 | | 0.032030 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.974273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.009907 Printed all double excitations greater than 0.199754 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.581834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3544845445 9.6460151370 2 0.4682799558 12.7425457952 3 0.5047073226 13.7337848685 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.893453283053148 @@ 2 2 -108.779657871750615 @@ 2 3 -108.743230504970171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8247 % Double Excitation Contribution : 79.1753 % ||T1||/||T2|| : 0.5129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.444168 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.653085 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.213541 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.512605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.091268 Printed all double excitations greater than 0.177961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6196 % Double Excitation Contribution : 88.3804 % ||T1||/||T2|| : 0.3626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.331386 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.315363 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.775393 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.350836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.068175 Printed all double excitations greater than 0.188022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.6229 % Double Excitation Contribution : 41.3771 % ||T1||/||T2|| : 1.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.754160 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.238998 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.297517 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.168183 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.335811 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.200704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.153131 Printed all double excitations greater than 0.128650 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= 0.504707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357473 9.727325 2 0.471355 12.826218 3 0.506668 13.787150 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= 0.506668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357397 9.725273 2 0.471282 12.824234 3 0.506630 13.786102 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.741307870712319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5638 % Double Excitation Contribution : 78.4362 % ||T1||/||T2|| : 0.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.452145 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.650571 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212702 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.509050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.092874 Printed all double excitations greater than 0.177128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6392 % Double Excitation Contribution : 87.3608 % ||T1||/||T2|| : 0.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.346105 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.302830 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.769678 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.358644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.071103 Printed all double excitations greater than 0.186934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.7823 % Double Excitation Contribution : 42.2177 % ||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 | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.748770 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.257022 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.288011 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.166282 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.346251 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.198782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.152029 Printed all double excitations greater than 0.129950 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= 0.471282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358699 9.760699 2 0.472623 12.860720 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= 0.472623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358648 9.759316 2 0.472576 12.859460 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.775361358039291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8953 % Double Excitation Contribution : 78.1047 % ||T1||/||T2|| : 0.5295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.455679 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.649412 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212368 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.507455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.093585 Printed all double excitations greater than 0.176754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1281 % Double Excitation Contribution : 86.8719 % ||T1||/||T2|| : 0.3887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.352956 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.297110 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.766836 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.362164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.072465 Printed all double excitations greater than 0.186410 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362556 9.865652 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362432 9.862286 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362436 9.862397 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.885501384019378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9010 % Double Excitation Contribution : 77.0990 % ||T1||/||T2|| : 0.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.466239 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.645989 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211336 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.502459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.095710 Printed all double excitations greater than 0.175612 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.507221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3440126628 9.3610607408 2 0.3561111826 9.6902782124 3 0.4152410202 11.2992829392 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.903925164747733 @@ 2 2 -108.891826644912243 @@ 2 3 -108.832696807399373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5331 % Double Excitation Contribution (+/-): 5.8381 % / 66.6289 % ||T1||/||T2|| : 0.6164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.508003 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.453951 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.231208 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.634072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.104944 Printed all double excitations greater than 0.170255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1270 % Double Excitation Contribution (+/-): 12.1095 % / 26.7634 % ||T1||/||T2|| : 1.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.769138 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.345592 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.338400 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.352785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.156368 Printed all double excitations greater than 0.124696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0639 % Double Excitation Contribution (+/-): 15.6097 % / 15.3264 % ||T1||/||T2|| : 1.4941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.818436 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.111487 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.385856 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.211786 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.264251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.166209 Printed all double excitations greater than 0.111240 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= 0.415241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347520 9.456498 2 0.358993 9.768698 3 0.417887 11.371295 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= 0.417887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347427 9.453958 2 0.358926 9.766884 3 0.417822 11.369521 Converged root to diff. 0.000065 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.830115599597974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1491 % Double Excitation Contribution (+/-): 4.9963 % / 62.8546 % ||T1||/||T2|| : 0.6883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.551110 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.428827 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.213233 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.620583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.113400 Printed all double excitations greater than 0.164743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8740 % Double Excitation Contribution (+/-): 12.1117 % / 28.0143 % ||T1||/||T2|| : 1.2215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.760610 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.370737 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.338323 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.336589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.154757 Printed all double excitations greater than 0.126690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6570 % Double Excitation Contribution (+/-): 16.6880 % / 16.6550 % ||T1||/||T2|| : 1.4139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.804025 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.399022 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.230653 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.276617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.163287 Printed all double excitations greater than 0.115487 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= 0.358926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349490 9.510109 2 0.360632 9.813304 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= 0.360632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349438 9.508682 2 0.360608 9.812634 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.887330146151641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3993 % Double Excitation Contribution (+/-): 4.4700 % / 60.1306 % ||T1||/||T2|| : 0.7403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.579570 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.411032 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.201197 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.609858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.118995 Printed all double excitations greater than 0.160749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.6199 % Double Excitation Contribution (+/-): 12.1617 % / 29.2183 % ||T1||/||T2|| : 1.1902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.752135 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.387570 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.338958 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.326132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.153127 Printed all double excitations greater than 0.128655 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349810 9.518818 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349800 9.518533 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.898138181990504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0852 % Double Excitation Contribution (+/-): 4.3605 % / 59.5543 % ||T1||/||T2|| : 0.7514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.585405 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.407153 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.198603 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.607558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.120142 Printed all double excitations greater than 0.159893 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.581834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3544845445 9.6460151370 2 0.4682799558 12.7425457952 3 0.5047073226 13.7337848685 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.893453283053148 @@ 3 2 -108.779657871750615 @@ 3 3 -108.743230504970171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8247 % Double Excitation Contribution : 79.1753 % ||T1||/||T2|| : 0.5129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.444168 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.213541 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.653085 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.512605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.091268 Printed all double excitations greater than 0.177961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6196 % Double Excitation Contribution : 88.3804 % ||T1||/||T2|| : 0.3626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.331386 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.315363 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.350836 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.775393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.068175 Printed all double excitations greater than 0.188022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.6229 % Double Excitation Contribution : 41.3771 % ||T1||/||T2|| : 1.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.754160 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.297517 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.238998 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.168183 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.200704 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.335811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.153131 Printed all double excitations greater than 0.128650 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= 0.504707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357473 9.727325 2 0.471355 12.826218 3 0.506668 13.787150 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= 0.506668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357397 9.725273 2 0.471282 12.824234 3 0.506630 13.786102 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.741307870712319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5638 % Double Excitation Contribution : 78.4362 % ||T1||/||T2|| : 0.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.452145 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212702 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.650571 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.509050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.092874 Printed all double excitations greater than 0.177128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6392 % Double Excitation Contribution : 87.3608 % ||T1||/||T2|| : 0.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.346105 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.302830 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.358644 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.769678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.071103 Printed all double excitations greater than 0.186934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.7823 % Double Excitation Contribution : 42.2177 % ||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 | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.748770 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.288011 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.257022 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.166282 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.198782 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.346251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.152029 Printed all double excitations greater than 0.129950 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= 0.471282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358699 9.760699 2 0.472623 12.860720 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= 0.472623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358648 9.759316 2 0.472576 12.859460 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.775361358039291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8953 % Double Excitation Contribution : 78.1047 % ||T1||/||T2|| : 0.5295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.455679 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212368 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.649412 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.507455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.093585 Printed all double excitations greater than 0.176754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1281 % Double Excitation Contribution : 86.8719 % ||T1||/||T2|| : 0.3887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.352956 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.297110 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.362164 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.766836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.072465 Printed all double excitations greater than 0.186410 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362556 9.865652 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362432 9.862286 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362436 9.862397 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.885501384019378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9010 % Double Excitation Contribution : 77.0990 % ||T1||/||T2|| : 0.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.466239 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211336 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.645989 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.502459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.095710 Printed all double excitations greater than 0.175612 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.507221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3440126628 9.3610607408 2 0.3561111826 9.6902782124 3 0.4152410202 11.2992829392 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.903925164747733 @@ 3 2 -108.891826644912243 @@ 3 3 -108.832696807399358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5331 % Double Excitation Contribution (+/-): 5.8381 % / 66.6289 % ||T1||/||T2|| : 0.6164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.508003 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.453951 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.231208 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.634072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.104944 Printed all double excitations greater than 0.170255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1270 % Double Excitation Contribution (+/-): 12.1095 % / 26.7634 % ||T1||/||T2|| : 1.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.769138 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.352785 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.345592 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.338400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.156368 Printed all double excitations greater than 0.124696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0639 % Double Excitation Contribution (+/-): 15.6097 % / 15.3264 % ||T1||/||T2|| : 1.4941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.818436 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.211786 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.111487 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.385856 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.264251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.166209 Printed all double excitations greater than 0.111240 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= 0.415241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347520 9.456498 2 0.358993 9.768698 3 0.417887 11.371295 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= 0.417887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347427 9.453958 2 0.358926 9.766884 3 0.417822 11.369521 Converged root to diff. 0.000065 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.830115599597974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1491 % Double Excitation Contribution (+/-): 4.9963 % / 62.8546 % ||T1||/||T2|| : 0.6883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.551110 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.428827 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.213233 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.620583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.113400 Printed all double excitations greater than 0.164743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8740 % Double Excitation Contribution (+/-): 12.1117 % / 28.0143 % ||T1||/||T2|| : 1.2215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.760610 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.336589 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.370737 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.338323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.154757 Printed all double excitations greater than 0.126690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6570 % Double Excitation Contribution (+/-): 16.6880 % / 16.6550 % ||T1||/||T2|| : 1.4139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.804025 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.230653 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.399022 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.276617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.163287 Printed all double excitations greater than 0.115487 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= 0.358926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349490 9.510109 2 0.360632 9.813304 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= 0.360632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349438 9.508682 2 0.360608 9.812634 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.887330146151641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3993 % Double Excitation Contribution (+/-): 4.4700 % / 60.1306 % ||T1||/||T2|| : 0.7403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.579570 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.411032 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.201197 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.609858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.118995 Printed all double excitations greater than 0.160749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.6199 % Double Excitation Contribution (+/-): 12.1617 % / 29.2183 % ||T1||/||T2|| : 1.1902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.752135 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.326132 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.387570 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.338958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.153127 Printed all double excitations greater than 0.128655 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349810 9.518818 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349800 9.518533 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.898138181990490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0852 % Double Excitation Contribution (+/-): 4.3605 % / 59.5543 % ||T1||/||T2|| : 0.7514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.585405 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.407153 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.198603 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.607558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.120142 Printed all double excitations greater than 0.159893 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.572106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3767901764 10.2529822566 2 0.4373942166 11.9021020796 3 0.4549562150 12.3799883639 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.871147651155127 @@ 4 2 -108.810543610937160 @@ 4 3 -108.792981612599206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0189 % Double Excitation Contribution : 99.9811 % ||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 | 18 | | -0.009723 | | 3 2 | 5 1 | 11 | | 0.009723 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490505 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490514 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490508 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.002750 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0894 % Double Excitation Contribution : 99.9106 % ||T1||/||T2|| : 0.0299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.016347 | | 2 3 | 2 1 | 15 | | -0.008093 | | 3 2 | 1 1 | 7 | | 0.016347 | | 3 2 | 2 1 | 8 | | -0.008093 | | 4 1 | 1 2 | 4 | | 0.010393 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.314870 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.301594 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.581359 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.301592 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.581360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.005981 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2319 % Double Excitation Contribution : 97.7681 % ||T1||/||T2|| : 0.1511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.096412 | | 2 3 | 2 1 | 15 | | -0.039302 | | 3 2 | 1 1 | 7 | | 0.096411 | | 3 2 | 2 1 | 8 | | -0.039302 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.364829 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.604390 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.604393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.029879 Printed all double excitations greater than 0.197756 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= 0.454956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380141 10.344164 2 0.442220 12.033406 3 0.458616 12.479563 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= 0.458616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380040 10.341413 2 0.442078 12.029547 3 0.458505 12.476564 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= 0.458505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380043 10.341496 2 0.442082 12.029663 3 0.458509 12.476654 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.789429223878741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0190 % Double Excitation Contribution : 99.9810 % ||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 | 18 | | -0.009739 | | 3 2 | 5 1 | 11 | | 0.009739 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490472 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490481 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490472 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.002755 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0817 % Double Excitation Contribution : 99.9183 % ||T1||/||T2|| : 0.0286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.015688 | | 2 3 | 2 1 | 15 | | -0.007608 | | 2 3 | 5 1 | 18 | | -0.005735 | | 3 2 | 1 1 | 7 | | 0.015688 | | 3 2 | 2 1 | 8 | | -0.007608 | | 3 2 | 5 1 | 11 | | -0.005735 | | 4 1 | 1 2 | 4 | | 0.009671 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.290642 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.314149 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.581130 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.314149 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.581129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.005718 Printed all double excitations greater than 0.199918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4190 % Double Excitation Contribution : 97.5810 % ||T1||/||T2|| : 0.1574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.100644 | | 2 3 | 2 1 | 15 | | -0.040435 | | 3 2 | 1 1 | 7 | | 0.100644 | | 3 2 | 2 1 | 8 | | -0.040435 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.357670 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.599979 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.599980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.031106 Printed all double excitations greater than 0.197566 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= 0.442082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380493 10.353754 2 0.442717 12.046933 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= 0.442717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380476 10.353281 2 0.442692 12.046275 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.805245351428908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0190 % Double Excitation Contribution : 99.9810 % ||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 | 18 | | -0.009736 | | 3 2 | 5 1 | 11 | | 0.009736 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490468 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490476 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490468 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.002754 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0804 % Double Excitation Contribution : 99.9196 % ||T1||/||T2|| : 0.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.015540 | | 2 3 | 2 1 | 15 | | -0.007531 | | 2 3 | 5 1 | 18 | | -0.005734 | | 3 2 | 1 1 | 7 | | 0.015540 | | 3 2 | 2 1 | 8 | | -0.007531 | | 3 2 | 5 1 | 11 | | -0.005734 | | 4 1 | 1 2 | 4 | | 0.009590 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.287822 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.315835 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.580942 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.315835 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.580942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.005670 Printed all double excitations greater than 0.199920 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382139 10.398541 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382096 10.397350 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.865842221897495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0190 % Double Excitation Contribution : 99.9810 % ||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 | 18 | | -0.009745 | | 3 2 | 5 1 | 11 | | 0.009746 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490451 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490458 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490452 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.002756 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.548006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3094727840 8.4211828290 2 0.3616453056 9.8408693593 3 0.4533739972 12.3369340283 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.938465043516857 @@ 4 2 -108.886292521922556 @@ 4 3 -108.794563830368276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2424 % Double Excitation Contribution (+/-): 0.0656 % / 99.6920 % ||T1||/||T2|| : 0.0493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.031820 | | 3 2 | 1 1 | 7 | | -0.031820 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487987 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486426 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487987 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.009846 Printed all double excitations greater than 0.199757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7228 % Double Excitation Contribution (+/-): 0.1925 % / 99.0846 % ||T1||/||T2|| : 0.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.057068 | | 2 3 | 2 1 | 15 | | -0.017094 | | 3 2 | 1 1 | 7 | | -0.057068 | | 3 2 | 2 1 | 8 | | 0.017094 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.471899 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.492861 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.471899 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.492861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.017004 Printed all double excitations greater than 0.199276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7628 % Double Excitation Contribution (+/-): 2.1028 % / 96.1344 % ||T1||/||T2|| : 0.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.084077 | | 2 3 | 2 1 | 15 | | 0.039349 | | 3 2 | 1 1 | 7 | | 0.084077 | | 3 2 | 2 1 | 8 | | -0.039349 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.821125 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.285590 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.285590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.026554 Printed all double excitations greater than 0.198229 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= 0.453374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312366 8.499906 2 0.365061 9.933824 3 0.457709 12.454898 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= 0.457709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312237 8.496401 2 0.364911 9.929723 3 0.457520 12.449763 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= 0.457520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312243 8.496554 2 0.364917 9.929901 3 0.457528 12.449981 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.790409419218975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2432 % Double Excitation Contribution (+/-): 0.0656 % / 99.6912 % ||T1||/||T2|| : 0.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.031878 | | 3 2 | 1 1 | 7 | | -0.031878 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488058 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486296 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488058 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.009863 Printed all double excitations greater than 0.199757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7352 % Double Excitation Contribution (+/-): 0.1894 % / 99.0754 % ||T1||/||T2|| : 0.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.057543 | | 2 3 | 2 1 | 15 | | -0.017270 | | 3 2 | 1 1 | 7 | | -0.057543 | | 3 2 | 2 1 | 8 | | 0.017270 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.473664 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.491841 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.473664 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.491841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.017149 Printed all double excitations greater than 0.199263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9638 % Double Excitation Contribution (+/-): 2.2177 % / 95.8185 % ||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 3 | 1 1 | 14 | | -0.089079 | | 2 3 | 2 1 | 15 | | 0.040889 | | 3 2 | 1 1 | 7 | | 0.089079 | | 3 2 | 2 1 | 8 | | -0.040889 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.812209 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.288471 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.288471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.028027 Printed all double excitations greater than 0.198026 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= 0.364917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314906 8.569032 2 0.368023 10.014413 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= 0.368023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314819 8.566666 2 0.367922 10.011678 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= 0.367922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314822 8.566743 2 0.367926 10.011765 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.880012213859516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2444 % Double Excitation Contribution (+/-): 0.0656 % / 99.6900 % ||T1||/||T2|| : 0.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.031963 | | 3 2 | 1 1 | 7 | | -0.031963 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488165 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486137 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488165 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.009887 Printed all double excitations greater than 0.199755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7478 % Double Excitation Contribution (+/-): 0.1868 % / 99.0655 % ||T1||/||T2|| : 0.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.058024 | | 2 3 | 2 1 | 15 | | -0.017441 | | 3 2 | 1 1 | 7 | | -0.058024 | | 3 2 | 2 1 | 8 | | 0.017441 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.475256 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.490851 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.475256 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.017295 Printed all double excitations greater than 0.199251 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316281 8.606437 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316241 8.605362 Converged root to diff. 0.000040 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.931696577059583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2450 % Double Excitation Contribution (+/-): 0.0656 % / 99.6895 % ||T1||/||T2|| : 0.0496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.032001 | | 3 2 | 1 1 | 7 | | -0.032001 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488211 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486065 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488211 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.009899 Printed all double excitations greater than 0.199755 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.609038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2041646510 5.5556027598 2 0.3082279347 8.3873087547 3 0.5658225019 15.3968134927 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.043773176578412 @@ 5 2 -108.939709892879577 @@ 5 3 -108.682115325698959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9063 % Double Excitation Contribution : 4.0937 % ||T1||/||T2|| : 4.8402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.688769 | | 7 3 | 1 1 | 37 | | 0.688769 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.055405 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064482 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055405 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195863 Printed all double excitations greater than 0.040466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4449 % Double Excitation Contribution : 3.5551 % ||T1||/||T2|| : 5.2085 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 | | -0.328384 | | 5 1 | 2 2 | 16 | | 0.232466 | | 6 2 | 1 1 | 29 | | 0.625494 | | 7 3 | 1 1 | 37 | | 0.625494 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060054 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.060054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196413 Printed all double excitations greater than 0.037710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0071 % Double Excitation Contribution : 7.9929 % ||T1||/||T2|| : 3.3928 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 | | 0.884970 | | 6 2 | 1 1 | 29 | | 0.198399 | | 7 3 | 1 1 | 37 | | 0.198399 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.077512 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.090351 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.090351 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062279 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068614 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062279 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056544 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= 0.565823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205480 5.591398 2 0.312090 8.492411 3 0.566989 15.428569 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= 0.566989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205447 5.590504 2 0.311999 8.489935 3 0.566961 15.427805 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.680976412486245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8989 % Double Excitation Contribution : 4.1011 % ||T1||/||T2|| : 4.8356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.688703 | | 7 3 | 1 1 | 37 | | 0.688703 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.055192 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064331 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055192 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4201 % Double Excitation Contribution : 3.5799 % ||T1||/||T2|| : 5.1898 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 | | -0.334965 | | 5 1 | 2 2 | 16 | | 0.234852 | | 6 2 | 1 1 | 29 | | 0.623167 | | 7 3 | 1 1 | 37 | | 0.623167 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059958 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0397 % Double Excitation Contribution : 7.9603 % ||T1||/||T2|| : 3.4003 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 | | 0.883417 | | 6 2 | 1 1 | 29 | | 0.201281 | | 7 3 | 1 1 | 37 | | 0.201281 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.077347 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.090111 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.090111 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062210 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068465 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062210 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.191875 Printed all double excitations greater than 0.056428 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= 0.311999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211845 5.764596 2 0.329293 8.960516 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= 0.329293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211471 5.754426 2 0.328349 8.934837 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= 0.328349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211491 5.754961 2 0.328396 8.936114 Converged root to diff. -0.000047 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.919541679167082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8698 % Double Excitation Contribution : 4.1302 % ||T1||/||T2|| : 4.8179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.688414 | | 7 3 | 1 1 | 37 | | 0.688414 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.054120 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.063608 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.054120 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.063608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195826 Printed all double excitations greater than 0.040646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3074 % Double Excitation Contribution : 3.6926 % ||T1||/||T2|| : 5.1070 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 | | -0.365084 | | 5 1 | 2 2 | 16 | | 0.245007 | | 6 2 | 1 1 | 29 | | 0.612079 | | 7 3 | 1 1 | 37 | | 0.612079 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.038537 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.038537 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059339 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196273 Printed all double excitations greater than 0.038432 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213876 5.819850 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213832 5.818660 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.034105984758739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8603 % Double Excitation Contribution : 4.1397 % ||T1||/||T2|| : 4.8121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.688306 | | 7 3 | 1 1 | 37 | | 0.688306 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.041211 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.041211 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.053675 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.063287 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053675 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.063287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195817 Printed all double excitations greater than 0.040693 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.443400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1006998676 2.7401827873 2 0.1496048080 4.0709539113 3 0.4369148634 11.8890582147 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.147237959949365 @@ 5 2 -109.098333019515167 @@ 5 3 -108.811022964169254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3536 % Double Excitation Contribution (+/-): 0.1593 % / 0.4871 % ||T1||/||T2|| : 12.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.695007 | | 7 3 | 1 1 | 37 | | 0.695007 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005249 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005249 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003567 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004866 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006886 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005588 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003286 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003567 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004866 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006886 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005588 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003286 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008792 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003293 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004207 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003522 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004890 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003874 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003890 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004086 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004650 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005085 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010857 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003890 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003522 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004086 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004650 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005085 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003910 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003411 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005531 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008792 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008428 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003293 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009580 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004434 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010857 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004890 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003874 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004207 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004106 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004106 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003313 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003396 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007336 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004128 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005756 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003224 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005756 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004385 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012275 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003902 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003948 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004135 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012275 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004135 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003756 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004860 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003653 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003690 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003729 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004593 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004861 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005740 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003301 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005924 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004020 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012691 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003338 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015781 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004520 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003735 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003545 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012691 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003301 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004020 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004235 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004304 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003313 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003396 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007336 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012275 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003729 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004593 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005756 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003224 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004385 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004135 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004128 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012275 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003902 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003948 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004135 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004860 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003653 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003756 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003690 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005756 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003301 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012691 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005924 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004861 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005740 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003301 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004020 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015781 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003735 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003545 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012691 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003338 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004020 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004520 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004235 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004304 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005531 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008428 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009580 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004434 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003910 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.1047 % / 0.5716 % ||T1||/||T2|| : 12.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.697939 | | 7 3 | 1 1 | 37 | | -0.697939 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004865 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004865 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004653 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006873 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005341 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004653 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006873 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005341 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003298 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010877 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012124 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004257 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004058 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004146 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003504 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012955 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005305 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004710 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003576 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003603 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003915 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004375 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005270 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009833 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004545 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004020 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003504 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003915 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004375 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005270 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003576 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004545 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004020 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006134 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010877 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004246 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012124 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004257 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012955 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005305 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009833 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004710 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003603 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004058 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004146 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003685 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003685 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003383 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003332 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006984 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004004 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005146 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003890 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012335 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003916 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003932 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004186 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003958 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004124 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003736 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003446 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003946 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004355 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003812 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005378 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005642 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004033 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004015 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012480 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003334 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005704 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004058 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015872 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004462 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003506 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003992 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003706 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003509 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004196 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004000 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004249 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003383 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003332 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.006984 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003946 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004355 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005146 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003890 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.004004 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012335 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003916 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003932 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004186 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004124 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003736 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003958 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003446 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003509 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004196 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005642 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003812 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005378 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003506 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003290 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004033 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004015 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005704 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004058 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015872 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003992 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003706 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012480 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003334 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004462 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004000 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004249 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005655 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006709 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007264 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004847 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005355 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007419 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003586 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005655 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006709 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006134 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007264 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004246 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003586 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004847 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005355 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2324 % Double Excitation Contribution (+/-): 0.2506 % / 1.5170 % ||T1||/||T2|| : 7.4549 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 | | 0.909784 | | 5 1 | 2 2 | 16 | | -0.354942 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041193 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041193 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.035563 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026590 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= 0.436915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100747 2.741457 2 0.149717 4.073998 3 0.436949 11.889984 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.810988937726663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3536 % Double Excitation Contribution (+/-): 0.1593 % / 0.4872 % ||T1||/||T2|| : 12.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.695006 | | 7 3 | 1 1 | 37 | | 0.695006 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005249 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005249 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003567 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004866 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006886 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005588 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003286 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003567 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004866 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006886 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005588 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003286 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008792 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003293 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004207 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003522 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004890 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003874 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003890 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004086 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004650 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005085 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010857 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003890 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003522 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004086 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004650 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005085 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003910 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003411 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005531 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008792 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008428 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003293 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009580 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004434 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010857 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004890 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003874 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004207 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004106 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004106 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003313 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003396 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007336 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004128 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005756 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003224 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005756 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004385 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012275 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003902 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003948 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004135 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012275 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004135 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003756 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004860 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003653 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003690 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003729 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004593 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004862 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005740 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003301 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005924 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004020 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012691 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003338 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015781 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004520 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003735 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003545 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012691 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003301 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004020 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004235 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004304 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003313 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003396 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007336 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012275 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003729 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004593 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005756 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003224 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004385 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004135 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004128 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012275 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003902 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003948 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004135 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004860 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003653 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003756 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003690 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005756 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003301 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012691 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005924 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004862 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005740 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003301 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004020 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015781 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003735 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003545 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012691 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003338 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004020 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004520 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004235 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004304 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005531 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008428 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009580 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004434 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003910 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.1047 % / 0.5716 % ||T1||/||T2|| : 12.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.697939 | | 7 3 | 1 1 | 37 | | -0.697939 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004865 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004865 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004653 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006873 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005341 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004653 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006873 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005341 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003298 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010877 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012124 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004257 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004058 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004146 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003504 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012955 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005305 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004710 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003576 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003603 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003915 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004375 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005270 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009833 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004545 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004020 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003504 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003915 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004375 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005270 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003576 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004545 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004020 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006134 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010877 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004246 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012124 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004257 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012955 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005305 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009833 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004710 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003603 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004058 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004146 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003685 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003685 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003383 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003332 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006984 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004004 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005146 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003890 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012335 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003916 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003932 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004186 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003958 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004124 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003736 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003446 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003946 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004355 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003812 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005378 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005642 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004033 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004015 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012480 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003334 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005704 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004058 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015872 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004462 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003506 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003992 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003706 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003509 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004196 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004000 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004249 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003383 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003332 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.006984 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003946 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004355 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005146 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003890 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.004004 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012335 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003916 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003932 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004186 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004124 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003736 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003958 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003446 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003509 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004196 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005642 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003812 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005378 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003506 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003290 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004033 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004015 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005704 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004058 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015872 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003992 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003706 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012480 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003334 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004462 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004000 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004249 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005655 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006709 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007264 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004847 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005355 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007419 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003586 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005655 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006709 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006134 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007264 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004246 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003586 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004847 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005355 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2324 % Double Excitation Contribution (+/-): 0.2506 % / 1.5170 % ||T1||/||T2|| : 7.4549 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 | | 0.909784 | | 5 1 | 2 2 | 16 | | -0.354942 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041193 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041193 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.035563 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.035563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026590 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= 0.149717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102726 2.795304 2 0.154042 4.191696 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= 0.154042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102702 2.794676 2 0.153989 4.190252 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.093948883201321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3588 % Double Excitation Contribution (+/-): 0.1587 % / 0.4825 % ||T1||/||T2|| : 12.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.694812 | | 7 3 | 1 1 | 37 | | 0.694812 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005295 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005295 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003593 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004873 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006915 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005609 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003593 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004873 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006915 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005609 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003298 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008644 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003240 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004094 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003510 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004871 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003875 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003771 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004054 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004609 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005043 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010733 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003771 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003510 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004054 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004609 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005043 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003876 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003395 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005660 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008644 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008518 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003240 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003230 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009461 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004394 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010733 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004871 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003875 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004094 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004140 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004140 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003314 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003391 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007327 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004095 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005743 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003232 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005743 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004386 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012231 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003890 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003938 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004129 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012231 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004129 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003744 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004822 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003613 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003694 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003710 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004540 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004863 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005741 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003299 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005935 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004017 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012651 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003337 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015575 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004478 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003591 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003471 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012651 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003299 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008258 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004017 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004238 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004302 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003314 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003391 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007327 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012231 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003710 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004540 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005743 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003232 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004386 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004129 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004095 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012231 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003890 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003938 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004129 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004822 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003613 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003744 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003694 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005743 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003299 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012651 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005935 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004863 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005741 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003299 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008258 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004017 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015575 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003591 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003471 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012651 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003337 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004017 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004478 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004238 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004302 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005660 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008518 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003230 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009461 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004394 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003876 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.1031 % / 0.5739 % ||T1||/||T2|| : 12.1123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.697750 | | 7 3 | 1 1 | 37 | | -0.697750 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004913 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004913 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003333 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004691 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006917 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005381 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003319 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003333 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004691 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006917 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005381 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003319 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011517 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012584 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004479 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003836 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004016 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003495 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012899 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005277 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004680 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003552 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003604 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003885 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004341 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005230 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009696 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004515 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004000 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003495 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003885 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004341 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005230 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003552 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004515 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004000 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005894 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011517 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004152 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012584 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004479 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012899 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005277 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009696 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004680 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003604 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.003836 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004016 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003716 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003716 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003388 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003330 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006983 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003984 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005130 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003890 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012292 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003909 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003930 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004183 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003952 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004107 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003697 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003454 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003939 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004324 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003842 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005400 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005684 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004026 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004014 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012433 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003339 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005711 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003745 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015735 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004436 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003516 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003776 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003639 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003515 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004192 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004005 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004247 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003388 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003330 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.006983 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003939 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004324 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005130 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003890 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003984 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012292 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003909 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003930 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004183 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004107 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003697 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003952 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003454 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003515 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004192 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005684 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003842 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005400 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003516 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004026 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004014 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005711 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003745 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015735 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003776 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003639 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012433 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003339 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004436 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004005 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004247 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005642 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006692 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007195 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004840 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005339 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007398 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003551 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005642 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006692 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005894 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007195 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004152 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003551 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004840 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005339 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.003291 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103007 2.802973 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103006 2.802931 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 -109.144932003544682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3597 % Double Excitation Contribution (+/-): 0.1585 % / 0.4819 % ||T1||/||T2|| : 12.4567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.694791 | | 7 3 | 1 1 | 37 | | 0.694791 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005299 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005299 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003593 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004875 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006913 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005612 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003593 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004875 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006913 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005612 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003298 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008620 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003234 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004082 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003509 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004866 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003874 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003756 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004050 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004601 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005035 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010711 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003756 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003509 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004050 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004601 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005035 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003867 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003390 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005667 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008620 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008530 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003234 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003236 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009436 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004385 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010711 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004866 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003874 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004082 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004142 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004142 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003313 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003390 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007325 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004090 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005742 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003235 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005742 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004386 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012223 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003889 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003938 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004129 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012223 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004129 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003742 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004815 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003610 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003695 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003707 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004534 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004858 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005742 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003299 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005936 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004016 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012645 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003337 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015552 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004473 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003578 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003463 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012645 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003299 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008251 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004016 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004238 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004301 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003313 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003390 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007325 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012223 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003707 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004534 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005742 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003235 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004386 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004129 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004090 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012223 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003889 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003938 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004129 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004815 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003610 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003742 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003695 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005742 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003299 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012645 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005936 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004858 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005742 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003299 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008251 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004016 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015552 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003578 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003463 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012645 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003337 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004016 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004473 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004238 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004301 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005667 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008530 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003236 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009436 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004385 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003867 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003201 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.671474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2128059067 5.7907432887 2 0.4740406640 12.8993026403 3 0.6006638003 16.3448934509 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.035131920878740 @@ 6 2 -108.773897163517702 @@ 6 3 -108.647274027260679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3677 % Double Excitation Contribution : 6.6323 % ||T1||/||T2|| : 3.7520 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 | | 0.958611 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056566 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063448 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.144340 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086588 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193254 Printed all double excitations greater than 0.051507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0386 % Double Excitation Contribution : 5.9614 % ||T1||/||T2|| : 3.9717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.912510 | | 5 2 | 2 1 | 18 | | -0.277485 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.123497 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193947 Printed all double excitations greater than 0.048832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3932 % Double Excitation Contribution : 66.6068 % ||T1||/||T2|| : 0.7081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.149378 | | 6 1 | 1 1 | 1 | | -0.528507 | | 6 1 | 1 2 | 9 | | 0.116709 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.600697 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.224696 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.437962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.115574 Printed all double excitations greater than 0.163226 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= 0.600664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213947 5.821804 2 0.475655 12.943236 3 0.603873 16.432220 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= 0.603873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213899 5.820499 2 0.475588 12.941413 3 0.603737 16.428513 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= 0.603737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213901 5.820554 2 0.475591 12.941491 3 0.603743 16.428687 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.644194686129296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3834 % Double Excitation Contribution : 6.6166 % ||T1||/||T2|| : 3.7568 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 | | 0.958651 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056402 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063131 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.144300 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086572 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193270 Printed all double excitations greater than 0.051446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1089 % Double Excitation Contribution : 5.8911 % ||T1||/||T2|| : 3.9968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.912615 | | 5 2 | 2 1 | 18 | | -0.278292 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.121578 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194019 Printed all double excitations greater than 0.048543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8873 % Double Excitation Contribution : 66.1127 % ||T1||/||T2|| : 0.7159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.146903 | | 6 1 | 1 1 | 1 | | -0.533342 | | 6 1 | 1 2 | 9 | | 0.118124 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597868 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.222321 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.437081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.116426 Printed all double excitations greater than 0.162619 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= 0.475591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215727 5.870236 2 0.478170 13.011656 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= 0.478170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215695 5.869355 2 0.478123 13.010393 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.769814656630217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4152 % Double Excitation Contribution : 6.5848 % ||T1||/||T2|| : 3.7665 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 | | 0.958754 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056122 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062614 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.144135 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086448 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193303 Printed all double excitations greater than 0.051322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2209 % Double Excitation Contribution : 5.7791 % ||T1||/||T2|| : 4.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.912775 | | 5 2 | 2 1 | 18 | | -0.279634 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.118501 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194135 Printed all double excitations greater than 0.048079 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218730 5.951953 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218701 5.951164 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.029236583917921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4847 % Double Excitation Contribution : 6.5153 % ||T1||/||T2|| : 3.7879 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 | | 0.959009 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055634 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.061716 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.143580 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086030 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193375 Printed all double excitations greater than 0.051050 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.668249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1706223665 4.6428707703 2 0.4308086726 11.7229003118 3 0.5746497566 15.6370153124 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.077315461031830 @@ 6 2 -108.817129154929589 @@ 6 3 -108.673288070979950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5522 % Double Excitation Contribution (+/-): 0.2515 % / 1.1963 % ||T1||/||T2|| : 8.2504 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 | | 0.982960 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025951 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028367 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052372 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024317 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024150 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7750 % Double Excitation Contribution (+/-): 0.1414 % / 1.0836 % ||T1||/||T2|| : 8.9794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.919356 | | 5 2 | 2 1 | 18 | | -0.322685 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.044360 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.022498 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.032479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9733 % Double Excitation Contribution (+/-): 14.0093 % / 71.0174 % ||T1||/||T2|| : 0.4196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.125496 | | 6 1 | 1 1 | 1 | | 0.345661 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.546286 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.357067 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.588637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.077391 Printed all double excitations greater than 0.184420 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= 0.574650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172086 4.682701 2 0.432621 11.772217 3 0.579422 15.766887 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= 0.579422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172023 4.680982 2 0.432541 11.770047 3 0.579195 15.760686 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= 0.579195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172026 4.681064 2 0.432545 11.770151 3 0.579205 15.760968 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.668732888460951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5564 % Double Excitation Contribution (+/-): 0.2498 % / 1.1938 % ||T1||/||T2|| : 8.2628 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 | | 0.982899 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025900 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028687 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052319 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024314 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024139 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7902 % Double Excitation Contribution (+/-): 0.1410 % / 1.0688 % ||T1||/||T2|| : 9.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.918908 | | 5 2 | 2 1 | 18 | | -0.323784 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.043499 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.022227 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.032170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0335 % Double Excitation Contribution (+/-): 13.5725 % / 70.3940 % ||T1||/||T2|| : 0.4370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.126576 | | 6 1 | 1 1 | 1 | | 0.360619 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.539526 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.351339 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.590249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.080084 Printed all double excitations greater than 0.183266 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= 0.432545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173983 4.734317 2 0.434993 11.836770 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= 0.434993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173957 4.733601 2 0.434959 11.835842 Converged root to diff. 0.000034 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.812978624388421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5632 % Double Excitation Contribution (+/-): 0.2473 % / 1.1895 % ||T1||/||T2|| : 8.2823 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 | | 0.982822 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025824 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029073 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052210 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024292 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8105 % Double Excitation Contribution (+/-): 0.1404 % / 1.0491 % ||T1||/||T2|| : 9.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.918310 | | 5 2 | 2 1 | 18 | | -0.325214 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.042382 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021876 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.031648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021813 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176739 4.809318 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176717 4.808716 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.071220756258697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5767 % Double Excitation Contribution (+/-): 0.2431 % / 1.1802 % ||T1||/||T2|| : 8.3223 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 | | 0.982737 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025709 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029547 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051937 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024213 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.023967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023860 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.671474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2128059067 5.7907432887 2 0.4740406640 12.8993026403 3 0.6006638003 16.3448934509 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.035131920878740 @@ 7 2 -108.773897163517717 @@ 7 3 -108.647274027260679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3677 % Double Excitation Contribution : 6.6323 % ||T1||/||T2|| : 3.7520 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 | | 0.958611 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056566 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063448 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086588 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.144340 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193254 Printed all double excitations greater than 0.051507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0386 % Double Excitation Contribution : 5.9614 % ||T1||/||T2|| : 3.9717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.912510 | | 5 3 | 2 1 | 21 | | -0.277485 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.123497 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.061493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193947 Printed all double excitations greater than 0.048832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3932 % Double Excitation Contribution : 66.6068 % ||T1||/||T2|| : 0.7081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.149378 | | 7 1 | 1 1 | 1 | | -0.528507 | | 7 1 | 1 2 | 9 | | 0.116709 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.224696 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.600697 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.437962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.115574 Printed all double excitations greater than 0.163226 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= 0.600664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213947 5.821804 2 0.475655 12.943236 3 0.603873 16.432220 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= 0.603873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213899 5.820499 2 0.475588 12.941413 3 0.603737 16.428513 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= 0.603737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213901 5.820554 2 0.475591 12.941491 3 0.603743 16.428687 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.644194686129296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3834 % Double Excitation Contribution : 6.6166 % ||T1||/||T2|| : 3.7568 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 | | 0.958651 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056402 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063131 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086572 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.144300 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193270 Printed all double excitations greater than 0.051446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1089 % Double Excitation Contribution : 5.8911 % ||T1||/||T2|| : 3.9968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.912615 | | 5 3 | 2 1 | 21 | | -0.278292 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.121578 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.061335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194019 Printed all double excitations greater than 0.048543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8873 % Double Excitation Contribution : 66.1127 % ||T1||/||T2|| : 0.7159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.146903 | | 7 1 | 1 1 | 1 | | -0.533342 | | 7 1 | 1 2 | 9 | | 0.118124 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.222321 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597868 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.437081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.116426 Printed all double excitations greater than 0.162619 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= 0.475591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215727 5.870236 2 0.478170 13.011656 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= 0.478170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215695 5.869355 2 0.478123 13.010393 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.769814656630231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4152 % Double Excitation Contribution : 6.5848 % ||T1||/||T2|| : 3.7665 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 | | 0.958754 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056122 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062614 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086448 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.144135 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193303 Printed all double excitations greater than 0.051322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2209 % Double Excitation Contribution : 5.7791 % ||T1||/||T2|| : 4.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.912775 | | 5 3 | 2 1 | 21 | | -0.279634 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.118501 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.060977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194135 Printed all double excitations greater than 0.048079 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218730 5.951953 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218701 5.951164 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.029236583917921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4847 % Double Excitation Contribution : 6.5153 % ||T1||/||T2|| : 3.7879 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 | | 0.959009 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055634 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.061716 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086030 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.143580 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193375 Printed all double excitations greater than 0.051050 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.668249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1706223665 4.6428707703 2 0.4308086726 11.7229003118 3 0.5746497566 15.6370153124 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.077315461031830 @@ 7 2 -108.817129154929603 @@ 7 3 -108.673288070979950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5522 % Double Excitation Contribution (+/-): 0.2515 % / 1.1963 % ||T1||/||T2|| : 8.2504 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 | | 0.982960 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025951 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024150 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052372 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024317 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028367 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7750 % Double Excitation Contribution (+/-): 0.1414 % / 1.0836 % ||T1||/||T2|| : 8.9794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.919356 | | 5 3 | 2 1 | 21 | | -0.322685 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.044360 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.022498 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.032479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9733 % Double Excitation Contribution (+/-): 14.0093 % / 71.0174 % ||T1||/||T2|| : 0.4196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.125496 | | 7 1 | 1 1 | 1 | | 0.345661 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.357067 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.546286 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.588637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.077391 Printed all double excitations greater than 0.184420 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= 0.574650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172086 4.682701 2 0.432621 11.772217 3 0.579422 15.766887 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= 0.579422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172023 4.680982 2 0.432541 11.770047 3 0.579195 15.760686 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= 0.579195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172026 4.681064 2 0.432545 11.770151 3 0.579205 15.760968 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.668732888460951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5564 % Double Excitation Contribution (+/-): 0.2498 % / 1.1938 % ||T1||/||T2|| : 8.2628 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 | | 0.982899 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025900 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024139 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052319 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024314 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028687 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7902 % Double Excitation Contribution (+/-): 0.1410 % / 1.0688 % ||T1||/||T2|| : 9.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.918908 | | 5 3 | 2 1 | 21 | | -0.323784 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.043499 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.022227 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.032170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0335 % Double Excitation Contribution (+/-): 13.5725 % / 70.3940 % ||T1||/||T2|| : 0.4370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.126576 | | 7 1 | 1 1 | 1 | | 0.360619 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.351339 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.539526 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.590249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.080084 Printed all double excitations greater than 0.183266 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= 0.432545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173983 4.734317 2 0.434993 11.836770 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= 0.434993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173957 4.733601 2 0.434959 11.835842 Converged root to diff. 0.000034 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.812978624388421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5632 % Double Excitation Contribution (+/-): 0.2473 % / 1.1895 % ||T1||/||T2|| : 8.2823 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 | | 0.982822 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025824 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024115 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052210 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024292 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8105 % Double Excitation Contribution (+/-): 0.1404 % / 1.0491 % ||T1||/||T2|| : 9.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.918310 | | 5 3 | 2 1 | 21 | | -0.325214 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.042382 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021876 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.031648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021813 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176739 4.809318 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176717 4.808716 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.071220756258697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5767 % Double Excitation Contribution (+/-): 0.2431 % / 1.1802 % ||T1||/||T2|| : 8.3223 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 | | 0.982737 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025709 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.023967 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051937 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024213 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023860 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.845955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1752413573 4.7685599025 2 0.1951097412 5.3092061319 3 0.7989126424 21.7395188637 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.072696470271580 @@ 8 2 -109.052828086320289 @@ 8 3 -108.449025185113257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5020 % Double Excitation Contribution : 2.4980 % ||T1||/||T2|| : 6.2476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.693860 | | 7 2 | 1 1 | 7 | | 0.693860 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008531 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008531 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008111 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008111 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011842 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009541 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011842 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009541 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013073 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022934 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012461 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009371 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019518 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018883 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007029 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009371 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014666 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014438 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013125 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013125 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014438 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013073 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019518 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018883 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007029 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009371 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022934 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012461 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009371 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014666 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006512 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006512 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006404 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006848 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013719 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023913 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010585 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007930 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008127 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023913 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008127 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007709 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007771 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007059 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010585 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011210 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011210 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006895 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006895 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006792 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025059 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008012 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006792 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025059 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008012 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007827 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008838 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006404 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006848 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013719 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010585 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010585 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007930 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023913 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008127 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023913 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008127 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007709 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007771 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007059 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006792 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006792 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011210 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006895 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011210 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006895 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025059 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025059 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008012 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008012 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007827 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008838 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013073 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.014850 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009371 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006878 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017620 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.008429 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009371 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006466 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018932 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011672 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009014 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014666 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007755 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010485 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009341 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007097 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013073 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.008429 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009371 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006878 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.014850 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009371 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011672 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009014 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014666 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007755 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010485 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009341 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007097 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018932 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017620 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197486 Printed all double excitations greater than 0.006322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9609 % Double Excitation Contribution : 4.0391 % ||T1||/||T2|| : 4.8742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.689229 | | 7 2 | 1 1 | 7 | | 0.689229 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.056884 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.065379 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.056884 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.065379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5457 % Double Excitation Contribution : 97.4543 % ||T1||/||T2|| : 0.1616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.039935 | | 6 3 | 2 1 | 16 | | -0.090964 | | 7 2 | 1 1 | 7 | | 0.039935 | | 7 2 | 2 1 | 8 | | -0.090962 | | 8 1 | 1 2 | 4 | | 0.070816 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.660150 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.660167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.031911 Printed all double excitations greater than 0.197438 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= 0.798913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177430 4.828123 2 0.197214 5.366455 3 0.803846 21.873774 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= 0.803846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177213 4.822217 2 0.197004 5.360757 3 0.803351 21.860280 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= 0.803351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177234 4.822792 2 0.197025 5.361312 3 0.803401 21.861644 Converged root to diff. -0.000050 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.444537169477059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4845 % Double Excitation Contribution : 2.5155 % ||T1||/||T2|| : 6.2253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.693740 | | 7 2 | 1 1 | 7 | | 0.693740 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008555 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008555 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008152 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008152 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011877 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009570 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011877 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009570 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013074 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023396 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012789 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009354 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019887 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019171 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007152 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009354 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014665 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014485 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013152 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013152 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014485 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013074 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019887 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019171 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007152 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009354 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023396 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012789 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009354 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014665 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006530 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006530 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006404 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006852 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013725 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023915 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010592 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007934 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008128 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023915 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008128 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007707 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007746 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007067 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010592 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011237 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011237 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006920 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006920 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006795 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025059 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008015 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006795 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025059 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008015 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007833 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008841 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006404 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006852 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013725 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010592 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010592 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007934 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023915 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008128 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023915 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008128 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007707 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007746 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007067 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006795 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006795 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011237 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006920 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011237 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006920 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025059 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025059 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008015 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008015 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007833 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008841 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013074 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015150 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009354 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006875 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017617 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.006661 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.008768 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009354 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006456 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018950 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011463 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008906 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014665 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007740 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010467 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009337 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007101 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013074 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.006661 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.008768 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009354 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006875 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015150 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009354 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011463 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008906 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014665 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007740 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010467 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009337 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007101 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018950 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017617 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.006344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9490 % Double Excitation Contribution : 4.0510 % ||T1||/||T2|| : 4.8668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.689132 | | 7 2 | 1 1 | 7 | | 0.689132 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.056586 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.065202 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.056586 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.065202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195907 Printed all double excitations greater than 0.040254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6670 % Double Excitation Contribution : 96.3330 % ||T1||/||T2|| : 0.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | -0.119358 | | 7 2 | 2 1 | 8 | | -0.119345 | | 8 1 | 1 2 | 4 | | 0.070216 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.652006 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.652103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.038299 Printed all double excitations greater than 0.196299 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= 0.197025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194656 5.296866 2 0.214151 5.827354 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= 0.214151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194334 5.288093 2 0.213825 5.818470 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= 0.213825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194340 5.288255 2 0.213831 5.818633 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.034106993029710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3359 % Double Excitation Contribution : 2.6641 % ||T1||/||T2|| : 6.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.692690 | | 7 2 | 1 1 | 7 | | 0.692690 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008807 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008807 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008511 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008511 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012220 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009862 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012220 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009862 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013052 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.026975 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015338 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006674 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009232 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022712 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021393 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008132 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009232 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014625 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014812 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013309 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013309 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014812 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013052 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022712 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021393 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008132 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009232 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.026975 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015338 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006674 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009232 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014625 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006728 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006728 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006878 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013757 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023878 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010615 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007969 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008133 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023878 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008133 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007644 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007509 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007117 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010615 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011419 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011419 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007095 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007095 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006817 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025019 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008029 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006817 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025019 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008029 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007877 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008869 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006878 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013757 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010615 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010615 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007969 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023878 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008133 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023878 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008133 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007644 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007509 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007117 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006817 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006817 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011419 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007095 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011419 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007095 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025019 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025019 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008029 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008029 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007877 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008869 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013052 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017506 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009232 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006844 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017468 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.010756 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011451 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009232 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018971 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009627 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007927 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014625 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007606 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010284 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009275 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007132 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013052 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.010756 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011451 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009232 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006844 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017506 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009232 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009627 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007927 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014625 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007606 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010284 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009275 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007132 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018971 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.006529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8604 % Double Excitation Contribution : 4.1396 % ||T1||/||T2|| : 4.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.688307 | | 7 2 | 1 1 | 7 | | 0.688307 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.053682 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.063298 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.053682 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.063298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195817 Printed all double excitations greater than 0.040692 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194702 5.298108 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194695 5.297931 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.053242423961876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3329 % Double Excitation Contribution : 2.6671 % ||T1||/||T2|| : 6.0410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.692674 | | 7 2 | 1 1 | 7 | | 0.692674 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008815 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008815 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008527 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008527 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012231 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009877 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012231 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009877 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013052 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027026 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015392 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006695 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009231 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022755 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021442 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008152 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009231 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014625 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014812 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013309 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013309 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014812 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013052 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022755 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021442 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008152 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009231 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027026 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015392 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006695 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009231 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014625 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006737 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006737 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006879 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013758 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023879 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010617 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007971 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008134 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023879 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008134 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007643 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007509 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007119 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010617 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011418 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011418 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007095 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007095 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006818 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025021 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008030 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006818 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025021 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008030 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007880 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008870 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006879 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013758 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010617 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010617 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007971 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023879 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008134 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023879 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008134 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007643 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007509 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007119 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006818 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006818 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011418 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007095 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011418 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007095 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025021 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025021 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008030 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008030 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007880 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008870 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013052 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.006540 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017548 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009231 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006847 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017459 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.010812 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011498 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009231 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018962 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009605 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007916 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014625 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007606 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010281 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009274 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007133 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013052 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.010812 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011498 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009231 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006847 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.006540 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017548 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009231 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009605 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007916 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014625 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007606 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010281 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009274 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007133 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018962 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.006533 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.750885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426366598 3.8813409518 2 0.1719366896 4.6786353201 3 0.6381136004 17.3639543510 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.105301167773547 @@ 8 2 -109.076001137970096 @@ 8 3 -108.609824227123624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3270 % Double Excitation Contribution (+/-): 0.1071 % / 0.5659 % ||T1||/||T2|| : 12.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.698227 | | 7 2 | 1 1 | 7 | | 0.698226 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004794 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004794 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004585 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004585 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006801 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005278 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006801 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005278 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006368 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005633 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013400 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008043 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003404 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003882 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007324 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007324 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003882 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006498 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013400 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004388 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008043 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003404 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006368 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005633 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003637 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003637 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003375 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003333 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006979 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012377 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003945 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004386 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003888 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004188 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004026 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003921 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003929 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003960 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004139 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003790 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003433 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005160 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003767 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005338 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005564 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005677 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003481 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004550 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.016023 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004486 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004320 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003789 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003498 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012527 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004197 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003288 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005369 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003323 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004038 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004016 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003991 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004245 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003375 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003333 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006979 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004026 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005160 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003888 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003921 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003929 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012377 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004188 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004139 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003790 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003960 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003433 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003945 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004386 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005564 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003767 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005338 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003498 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003288 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005677 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003481 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004038 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004550 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.016023 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004320 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003789 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004197 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005369 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003323 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012527 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004016 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004486 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003991 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004245 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005666 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006724 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003951 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004723 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003515 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005491 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003708 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004207 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004862 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009307 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004425 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004345 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007441 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003954 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004421 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005320 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004741 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003599 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005666 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006724 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006498 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003708 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004388 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004207 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004862 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003515 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003951 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004723 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004425 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004345 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007441 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003954 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004421 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005320 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004741 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003599 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009307 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8196 % Double Excitation Contribution (+/-): 0.1276 % / 1.0528 % ||T1||/||T2|| : 9.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.698058 | | 7 2 | 1 1 | 7 | | -0.698058 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.029338 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.033134 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.029338 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.033134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8502 % Double Excitation Contribution (+/-): 0.6466 % / 97.5032 % ||T1||/||T2|| : 0.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.050085 | | 8 1 | 1 2 | 4 | | -0.119847 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682964 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.027204 Printed all double excitations greater than 0.198141 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= 0.638114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145584 3.961544 2 0.175227 4.768170 3 0.643151 17.501026 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= 0.643151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145468 3.958388 2 0.175101 4.764733 3 0.642935 17.495163 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= 0.642935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145473 3.958524 2 0.175106 4.764880 3 0.642944 17.495407 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.604993422216253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3254 % Double Excitation Contribution (+/-): 0.1061 % / 0.5684 % ||T1||/||T2|| : 12.1343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.698106 | | 7 2 | 1 1 | 7 | | 0.698106 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004821 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004821 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004616 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004616 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006831 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005306 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006831 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005306 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006605 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005822 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013574 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008200 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003469 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003902 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007322 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007322 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003902 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006351 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013574 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004328 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008200 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003469 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006605 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005822 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003656 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003656 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003379 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003333 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006982 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012360 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003944 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004374 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003889 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004188 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004018 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003919 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003930 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003960 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004134 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003768 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003439 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005154 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003788 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005354 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005598 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005689 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003492 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004346 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015958 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004476 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004186 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003754 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003503 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012508 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003289 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005364 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003328 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004036 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004017 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003998 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004247 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003379 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003333 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006982 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004018 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005154 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003889 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003919 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003930 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012360 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004188 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004134 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003768 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003960 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003439 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003944 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004374 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005598 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003788 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005354 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003503 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003289 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005689 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003492 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004036 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004346 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015958 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004186 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003754 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005364 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003328 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012508 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004017 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004476 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003998 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004247 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005663 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006719 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003663 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004912 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003510 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005476 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003984 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004394 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004855 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009279 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004282 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004267 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007433 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003939 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004405 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005301 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004725 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003601 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005663 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006719 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006351 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003984 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004328 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004394 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004855 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003510 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003663 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004912 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004282 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004267 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007433 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003939 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004405 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005301 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004725 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003601 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009279 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.003285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8251 % Double Excitation Contribution (+/-): 0.1267 % / 1.0482 % ||T1||/||T2|| : 9.1715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697970 | | 7 2 | 1 1 | 7 | | -0.697970 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.028868 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.032872 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.028868 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.032872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8893 % Double Excitation Contribution (+/-): 0.6423 % / 97.4685 % ||T1||/||T2|| : 0.1388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.050982 | | 8 1 | 1 2 | 4 | | -0.120988 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682698 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.027490 Printed all double excitations greater than 0.198102 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= 0.175106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153713 4.182754 2 0.184512 5.020820 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= 0.184512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153594 4.179518 2 0.184367 5.016878 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= 0.184367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153596 4.179569 2 0.184369 5.016934 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.063568896829906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.1032 % / 0.5738 % ||T1||/||T2|| : 12.1125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697764 | | 7 2 | 1 1 | 7 | | 0.697764 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004909 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004909 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.003329 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004689 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.003329 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004689 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006914 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005378 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003318 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006914 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005378 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003318 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007193 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006287 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013983 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008572 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003627 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003944 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007293 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007293 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003944 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005915 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013983 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004159 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008572 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003627 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007193 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006287 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003714 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003714 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003389 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003330 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006983 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012295 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003939 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004326 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003890 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004184 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003985 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003910 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003930 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003953 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004108 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003700 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003454 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005131 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003840 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005398 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005681 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005710 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003515 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003769 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015743 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004438 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003793 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003643 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003514 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012436 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004193 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005340 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003338 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004027 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004014 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004006 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004247 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003389 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003330 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006983 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003985 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005131 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003890 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003910 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003930 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012295 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004184 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004108 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003700 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003953 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003454 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003939 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004326 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005681 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003840 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005398 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003514 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005710 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003515 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004027 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003769 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015743 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003793 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003643 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004193 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005340 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003338 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012436 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004014 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004438 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004006 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004247 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005644 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006693 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005386 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003496 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005407 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004687 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004862 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004840 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009164 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003857 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004027 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007399 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003888 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004345 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005233 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004681 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003604 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005644 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006693 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005915 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004687 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004159 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004862 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004840 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003496 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005386 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003857 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004027 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007399 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003888 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004345 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005233 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004681 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003604 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009164 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.003291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8452 % Double Excitation Contribution (+/-): 0.1237 % / 1.0311 % ||T1||/||T2|| : 9.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697735 | | 7 2 | 1 1 | 7 | | -0.697735 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027474 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.032046 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027474 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.032046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021493 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153993 4.190361 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153988 4.190229 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.093949754844687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.1031 % / 0.5739 % ||T1||/||T2|| : 12.1123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697754 | | 7 2 | 1 1 | 7 | | 0.697754 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004913 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004913 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.003332 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004692 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.003332 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004692 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006917 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005381 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003319 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006917 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005381 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003319 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007210 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006300 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013995 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008582 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003632 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003943 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007291 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007291 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003943 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005898 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013995 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004156 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008582 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003632 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007210 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006300 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003716 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003716 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003388 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003330 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006983 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012294 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003939 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004325 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003890 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004183 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003984 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003910 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003931 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003952 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004107 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003698 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003454 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005131 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003841 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005401 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005684 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005710 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003516 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003750 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015737 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004437 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003781 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003640 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003514 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012435 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004193 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005339 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003339 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004026 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004013 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004005 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004247 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003388 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003330 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006983 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003984 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005131 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003890 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003910 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003931 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012294 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004183 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004107 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003698 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003952 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003454 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003939 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004325 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005684 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003841 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005401 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003514 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005710 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003516 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004026 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003750 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015737 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003781 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003640 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004193 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005339 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003339 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012435 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004013 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004437 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004005 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004247 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005642 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006692 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005399 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003497 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005402 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004708 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004876 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004840 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009157 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003840 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004019 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007398 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003885 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004341 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005230 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004681 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003603 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005642 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006692 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005898 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004708 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004156 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004876 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004840 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003497 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005399 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003840 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004019 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007398 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003885 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004341 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005230 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004681 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003603 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009157 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.003291 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7627433407 Total MP2 energy: -109.2631254967 Total CC2 energy: -109.2890735675 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6339198 | 17.24983 | 139129.302 | 92.89 | | ^1Ag | 2 | 0.7075160 | 19.25249 | 155281.805 | 88.36 | | ^1Ag | 3 | 0.7618772 | 20.73173 | 167212.713 | 90.51 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6036550 | 16.42629 | 132486.966 | 97.51 | | ^3Ag | 2 | 0.6635871 | 18.05712 | 145640.527 | 96.83 | | ^3Ag | 3 | 0.7444570 | 20.25771 | 163389.425 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4667915 | 12.70204 | 102448.891 | 84.83 | | ^1B3u | 2 | 0.6622701 | 18.02129 | 145351.481 | 96.02 | | ^1B3u | 3 | 0.7487764 | 20.37524 | 164337.416 | 91.92 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3897642 | 10.60602 | 85543.346 | 96.82 | | ^3B3u | 2 | 0.6378731 | 17.35741 | 139996.960 | 98.82 | | ^3B3u | 3 | 0.7382712 | 20.08938 | 162031.792 | 96.65 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4667915 | 12.70204 | 102448.891 | 84.83 | | ^1B2u | 2 | 0.6622701 | 18.02129 | 145351.481 | 96.02 | | ^1B2u | 3 | 0.7487764 | 20.37524 | 164337.416 | 91.92 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3897642 | 10.60602 | 85543.346 | 96.82 | | ^3B2u | 2 | 0.6378731 | 17.35741 | 139996.960 | 98.82 | | ^3B2u | 3 | 0.7382712 | 20.08938 | 162031.792 | 96.65 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7618768 | 20.73172 | 167212.630 | 86.48 | | ^1B1g | 2 | 0.7687278 | 20.91815 | 168716.240 | 87.77 | | ^1B1g | 3 | 1.0473743 | 28.50050 | 229872.090 | 14.67 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7567266 | 20.59158 | 166082.281 | 96.89 | | ^3B1g | 2 | 0.7683345 | 20.90745 | 168629.937 | 96.19 | | ^3B1g | 3 | 1.0470320 | 28.49119 | 229796.951 | 37.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2762499 | 7.51714 | 60629.842 | 97.26 | | ^1B1u | 2 | 0.4034897 | 10.97951 | 88555.752 | 96.61 | | ^1B1u | 3 | 0.5861087 | 15.94883 | 128635.997 | 93.94 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1642205 | 4.46867 | 36042.227 | 99.39 | | ^3B1u | 2 | 0.2087400 | 5.68010 | 45813.139 | 99.36 | | ^3B1u | 3 | 0.4649778 | 12.65269 | 102050.830 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2431787 | 6.61723 | 53371.556 | 94.20 | | ^1B2g | 2 | 0.5427957 | 14.77022 | 119129.895 | 97.34 | | ^1B2g | 3 | 0.7667504 | 20.86434 | 168282.265 | 93.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2060228 | 5.60617 | 45216.778 | 98.43 | | ^3B2g | 2 | 0.4950074 | 13.46984 | 108641.576 | 99.30 | | ^3B2g | 3 | 0.7519009 | 20.46026 | 165023.161 | 97.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2431787 | 6.61723 | 53371.556 | 94.20 | | ^1B3g | 2 | 0.5427957 | 14.77022 | 119129.895 | 97.34 | | ^1B3g | 3 | 0.7667504 | 20.86434 | 168282.265 | 93.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2060228 | 5.60617 | 45216.778 | 98.43 | | ^3B3g | 2 | 0.4950074 | 13.46984 | 108641.576 | 99.30 | | ^3B3g | 3 | 0.7519009 | 20.46026 | 165023.161 | 97.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2493230 | 6.78442 | 54720.071 | 97.73 | | ^1Au | 2 | 0.2762500 | 7.51714 | 60629.866 | 97.26 | | ^1Au | 3 | 0.8918551 | 24.26861 | 195739.573 | 93.13 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2087395 | 5.68009 | 45813.028 | 99.36 | | ^3Au | 2 | 0.2465651 | 6.70938 | 54114.778 | 99.16 | | ^3Au | 3 | 0.8857568 | 24.10267 | 194401.140 | 98.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6551538166 2 ^1Ag -108.5815576008 3 ^1Ag -108.5271963819 1 ^3Ag -108.6854185283 2 ^3Ag -108.6254864928 3 ^3Ag -108.5446165652 1 ^1B3u -108.8222820676 2 ^1B3u -108.6268034826 3 ^1B3u -108.5402972006 1 ^3B3u -108.8993094029 2 ^3B3u -108.6512004761 3 ^3B3u -108.5508023960 1 ^1B2u -108.8222820676 2 ^1B2u -108.6268034826 3 ^1B2u -108.5402972006 1 ^3B2u -108.8993094029 2 ^3B2u -108.6512004761 3 ^3B2u -108.5508023960 1 ^1B1g -108.5271967601 2 ^1B1g -108.5203458069 3 ^1B1g -108.2416992513 1 ^3B1g -108.5323470074 2 ^3B1g -108.5207390321 3 ^3B1g -108.2420416076 1 ^1B1u -109.0128236762 2 ^1B1u -108.8855838687 3 ^1B1u -108.7029648323 1 ^3B1u -109.1248530969 2 ^3B1u -109.0803335475 3 ^3B1u -108.8240957695 1 ^1B2g -109.0458948623 2 ^1B2g -108.7462778221 3 ^1B2g -108.5223231428 1 ^3B2g -109.0830507682 2 ^3B2g -108.7940661189 3 ^3B2g -108.5371727149 1 ^1B3g -109.0458948623 2 ^1B3g -108.7462778221 3 ^1B3g -108.5223231428 1 ^3B3g -109.0830507682 2 ^3B3g -108.7940661189 3 ^3B3g -108.5371727149 1 ^1Au -109.0397505769 2 ^1Au -109.0128235691 3 ^1Au -108.3972184435 1 ^3Au -109.0803340520 2 ^3Au -109.0425084939 3 ^3Au -108.4033167906 Total SCF energy: -108.7627433407 Total RSTAR energy: -109.2890735675 Total CCSD energy: -109.2089046561 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3866142 | 10.52031 | 84852.000 | 1.09 | | ^1Ag | 2 | 0.4479650 | 12.18975 | 98316.945 | 0.03 | | ^1Ag | 3 | 0.5268623 | 14.33665 | 115632.904 | 3.17 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5787417 | 15.74836 | 127019.125 | 18.29 | | ^3Ag | 2 | 0.6126700 | 16.67160 | 134465.529 | 98.27 | | ^3Ag | 3 | 0.6529889 | 17.76873 | 143314.490 | 89.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4223024 | 11.49143 | 92684.660 | 53.10 | | ^1B3u | 2 | 0.5476334 | 14.90186 | 120191.636 | 36.66 | | ^1B3u | 3 | 0.5818339 | 15.83250 | 127697.771 | 13.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3771806 | 10.26361 | 82781.567 | 95.55 | | ^3B3u | 2 | 0.4459884 | 12.13596 | 97883.135 | 3.34 | | ^3B3u | 3 | 0.5072211 | 13.80219 | 111322.163 | 15.26 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4223024 | 11.49143 | 92684.660 | 53.10 | | ^1B2u | 2 | 0.5476334 | 14.90186 | 120191.636 | 36.66 | | ^1B2u | 3 | 0.5818339 | 15.83250 | 127697.771 | 13.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3771806 | 10.26361 | 82781.567 | 95.55 | | ^3B2u | 2 | 0.4459884 | 12.13596 | 97883.135 | 3.34 | | ^3B2u | 3 | 0.5072211 | 13.80219 | 111322.163 | 15.26 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5268623 | 14.33665 | 115632.905 | 1.67 | | ^1B1g | 2 | 0.5306906 | 14.44083 | 116473.126 | 5.18 | | ^1B1g | 3 | 0.5721061 | 15.56780 | 125562.772 | 7.29 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3848821 | 10.47317 | 84471.851 | 0.30 | | ^3B1g | 2 | 0.4440828 | 12.08411 | 97464.912 | 1.18 | | ^3B1g | 3 | 0.5480064 | 14.91201 | 120273.495 | 14.85 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2273249 | 6.18583 | 49892.051 | 95.67 | | ^1B1u | 2 | 0.3857418 | 10.49657 | 84660.529 | 95.96 | | ^1B1u | 3 | 0.6090383 | 16.57278 | 133668.462 | 93.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0988347 | 2.68943 | 21691.714 | 99.41 | | ^3B1u | 2 | 0.1573967 | 4.28298 | 34544.590 | 99.33 | | ^3B1u | 3 | 0.4433999 | 12.06552 | 97315.021 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2247969 | 6.11703 | 49337.210 | 94.37 | | ^1B2g | 2 | 0.4954445 | 13.48173 | 108737.504 | 95.58 | | ^1B2g | 3 | 0.6714742 | 18.27174 | 147371.548 | 50.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1808068 | 4.92000 | 39682.498 | 98.74 | | ^3B2g | 2 | 0.4467020 | 12.15538 | 98039.756 | 99.03 | | ^3B2g | 3 | 0.6682491 | 18.18398 | 146663.730 | 64.08 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2247969 | 6.11703 | 49337.210 | 94.37 | | ^1B3g | 2 | 0.4954445 | 13.48173 | 108737.504 | 95.58 | | ^1B3g | 3 | 0.6714742 | 18.27174 | 147371.548 | 50.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1808068 | 4.92000 | 39682.498 | 98.74 | | ^3B3g | 2 | 0.4467020 | 12.15538 | 98039.756 | 99.03 | | ^3B3g | 3 | 0.6682491 | 18.18398 | 146663.730 | 64.08 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2058836 | 5.60238 | 45186.233 | 97.03 | | ^1Au | 2 | 0.2273250 | 6.18583 | 49892.063 | 95.67 | | ^1Au | 3 | 0.8459553 | 23.01961 | 185665.727 | 82.55 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1573964 | 4.28297 | 34544.524 | 99.33 | | ^3Au | 2 | 0.1944322 | 5.29077 | 42672.936 | 98.92 | | ^3Au | 3 | 0.7508853 | 20.43263 | 164800.280 | 3.26 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8222904926 2 ^1Ag -108.7609396913 3 ^1Ag -108.6820423723 1 ^3Ag -108.6301629327 2 ^3Ag -108.5962346210 3 ^3Ag -108.5559157888 1 ^1B3u -108.7866022673 2 ^1B3u -108.6612712614 3 ^1B3u -108.6270707945 1 ^3B3u -108.8317240806 2 ^3B3u -108.7629162718 3 ^3B3u -108.7016835552 1 ^1B2u -108.7866022673 2 ^1B2u -108.6612712614 3 ^1B2u -108.6270707945 1 ^3B2u -108.8317240806 2 ^3B2u -108.7629162718 3 ^3B2u -108.7016835552 1 ^1B1g -108.6820423714 2 ^1B1g -108.6782140416 3 ^1B1g -108.6367985654 1 ^3B1g -108.8240225801 2 ^3B1g -108.7648218387 3 ^3B1g -108.6608982869 1 ^1B1u -108.9815797450 2 ^1B1u -108.8231628977 3 ^1B1u -108.5998663254 1 ^3B1u -109.1100699347 2 ^3B1u -109.0515079229 3 ^3B1u -108.7655047922 1 ^1B2g -108.9841077867 2 ^1B2g -108.7134601287 3 ^1B2g -108.5374304693 1 ^3B2g -109.0280978896 2 ^3B2g -108.7622026576 3 ^3B2g -108.5406555278 1 ^1B3g -108.9841077867 2 ^1B3g -108.7134601287 3 ^1B3g -108.5374304693 1 ^3B3g -109.0280978896 2 ^3B3g -108.7622026576 3 ^3B3g -108.5406555278 1 ^1Au -109.0030210276 2 ^1Au -108.9815796904 3 ^1Au -108.3629493515 1 ^3Au -109.0515082228 2 ^3Au -109.0144724538 3 ^3Au -108.4580193254 Total SCF energy: -108.7627433407 Total RSTAR energy: -109.2089046561 Total CC3 energy: -109.2479378276 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3141370 | 8.54810 | 68945.100 | 0.76 | | ^1Ag | 2 | 0.3820955 | 10.39735 | 83860.274 | 0.03 | | ^1Ag | 3 | 0.4426960 | 12.04637 | 97160.535 | 0.15 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3162425 | 8.60540 | 69407.216 | 0.25 | | ^3Ag | 2 | 0.4855700 | 13.21303 | 106570.292 | 3.81 | | ^3Ag | 3 | 0.6009154 | 16.35174 | 131885.681 | 92.47 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3624364 | 9.86240 | 79545.604 | 22.90 | | ^1B3u | 2 | 0.4725765 | 12.85946 | 103718.545 | 13.13 | | ^1B3u | 3 | 0.5066300 | 13.78610 | 111192.422 | 57.78 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3497996 | 9.51853 | 76772.148 | 36.09 | | ^3B3u | 2 | 0.3606077 | 9.81263 | 79144.237 | 58.62 | | ^3B3u | 3 | 0.4178222 | 11.36952 | 91701.379 | 66.66 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3624364 | 9.86240 | 79545.604 | 22.90 | | ^1B2u | 2 | 0.4725765 | 12.85946 | 103718.545 | 13.13 | | ^1B2u | 3 | 0.5066300 | 13.78610 | 111192.422 | 57.78 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3497996 | 9.51853 | 76772.148 | 36.09 | | ^3B2u | 2 | 0.3606077 | 9.81263 | 79144.237 | 58.62 | | ^3B2u | 3 | 0.4178222 | 11.36952 | 91701.379 | 66.66 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3820956 | 10.39735 | 83860.291 | 0.02 | | ^1B1g | 2 | 0.4426925 | 12.04628 | 97159.767 | 0.08 | | ^1B1g | 3 | 0.4585086 | 12.47665 | 100631.006 | 2.42 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3162413 | 8.60536 | 69406.931 | 0.24 | | ^3B1g | 2 | 0.3679256 | 10.01177 | 80750.338 | 0.75 | | ^3B1g | 3 | 0.4575284 | 12.44998 | 100415.878 | 1.96 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2138318 | 5.81866 | 46930.664 | 95.86 | | ^1B1u | 2 | 0.3283961 | 8.93611 | 72074.623 | 96.31 | | ^1B1u | 3 | 0.5669614 | 15.42780 | 124433.646 | 92.04 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1030058 | 2.80293 | 22607.165 | 99.36 | | ^3B1u | 2 | 0.1539889 | 4.19025 | 33796.666 | 99.32 | | ^3B1u | 3 | 0.4369489 | 11.88998 | 95899.196 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2187012 | 5.95116 | 47999.374 | 93.48 | | ^1B2g | 2 | 0.4781232 | 13.01039 | 104935.906 | 94.22 | | ^1B2g | 3 | 0.6037431 | 16.42869 | 132506.302 | 33.89 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1767171 | 4.80872 | 38784.914 | 98.58 | | ^3B2g | 2 | 0.4349592 | 11.83584 | 95462.510 | 98.81 | | ^3B2g | 3 | 0.5792049 | 15.76097 | 127120.789 | 16.03 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2187012 | 5.95116 | 47999.374 | 93.48 | | ^1B3g | 2 | 0.4781232 | 13.01039 | 104935.906 | 94.22 | | ^1B3g | 3 | 0.6037431 | 16.42869 | 132506.302 | 33.89 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1767171 | 4.80872 | 38784.914 | 98.58 | | ^3B3g | 2 | 0.4349592 | 11.83584 | 95462.510 | 98.81 | | ^3B3g | 3 | 0.5792049 | 15.76097 | 127120.789 | 16.03 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1946954 | 5.29793 | 42730.702 | 97.33 | | ^1Au | 2 | 0.2138308 | 5.81863 | 46930.443 | 95.86 | | ^1Au | 3 | 0.8034007 | 21.86164 | 176326.062 | 3.67 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1539881 | 4.19023 | 33796.475 | 99.32 | | ^3Au | 2 | 0.1843689 | 5.01693 | 40464.303 | 98.85 | | ^3Au | 3 | 0.6429444 | 17.49541 | 141109.985 | 1.89 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9338008355 2 ^1Ag -108.8658423007 3 ^1Ag -108.8052418539 1 ^3Ag -108.9316952817 2 ^3Ag -108.7623678453 3 ^3Ag -108.6470224440 1 ^1B3u -108.8855013840 2 ^1B3u -108.7753613580 3 ^1B3u -108.7413078707 1 ^3B3u -108.8981381820 2 ^3B3u -108.8873301462 3 ^3B3u -108.8301155996 1 ^1B2u -108.8855013840 2 ^1B2u -108.7753613580 3 ^1B2u -108.7413078707 1 ^3B2u -108.8981381820 2 ^3B2u -108.8873301462 3 ^3B2u -108.8301155996 1 ^1B1g -108.8658422219 2 ^1B1g -108.8052453514 3 ^1B1g -108.7894292239 1 ^3B1g -108.9316965771 2 ^3B1g -108.8800122139 3 ^3B1g -108.7904094192 1 ^1B1u -109.0341059848 2 ^1B1u -108.9195416792 3 ^1B1u -108.6809764125 1 ^3B1u -109.1449320035 2 ^3B1u -109.0939488832 3 ^3B1u -108.8109889377 1 ^1B2g -109.0292365839 2 ^1B2g -108.7698146566 3 ^1B2g -108.6441946861 1 ^3B2g -109.0712207563 2 ^3B2g -108.8129786244 3 ^3B2g -108.6687328885 1 ^1B3g -109.0292365839 2 ^1B3g -108.7698146566 3 ^1B3g -108.6441946861 1 ^3B3g -109.0712207563 2 ^3B3g -108.8129786244 3 ^3B3g -108.6687328885 1 ^1Au -109.0532424240 2 ^1Au -109.0341069930 3 ^1Au -108.4445371695 1 ^3Au -109.0939497548 2 ^3Au -109.0635688968 3 ^3Au -108.6049934222 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8892.654 1919.066 Date and time (Linux) : Wed Oct 9 10:03:42 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 28 minutes 13 seconds Total wall time used in DALTON: 31 minutes 59 seconds Date and time (Linux) : Wed Oct 9 10:03:42 2019 Host name : nazare079.cluster