************************************************************************ *************** 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 09:22:23 2019 Host name : nazare089.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.90000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.352441 0.000000 1.000000 0.000000 IC 6.352441 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79556.66 MHz ( 2.653724 cm-1) @ Nuclear repulsion energy : 27.222222222222 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 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.10 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 -15.739570 -1.408941 -0.438186 Huckel EHT eigenvalues for symmetry : 2 -0.678470 Huckel EHT eigenvalues for symmetry : 3 -0.678470 Huckel EHT eigenvalues for symmetry : 5 -15.712937 -0.799365 -0.178601 Huckel EHT eigenvalues for symmetry : 6 -0.338930 Huckel EHT eigenvalues for symmetry : 7 -0.338930 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:22:23 2019 Host name : nazare089.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 -108.436312215 3.64D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.000365 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.902772618 8.07D-01 -4.66D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.980737 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.925536188 1.40D-01 -2.28D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990228 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.926995761 3.00D-02 -1.46D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989633 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.927077821 3.66D-03 -8.21D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989843 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.927079197 3.29D-04 -1.38D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989833 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.927079205 4.57D-05 -8.48D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989837 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.927079205 6.48D-06 -2.61D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989837 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.927079205 5.16D-07 -4.43D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.927079205452 5.16D-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 -15.62928065 -1.57662675 -0.64528917 0.41517525 0.52247787 1.04421376 1.55334700 2.01700534 3.14281390 3.89601496 4.47114744 4.81382712 5.78382935 7.98723836 9.26882046 11.77500984 2 B3u -0.68433520 0.50225561 1.43871542 2.54055091 3.88931824 4.17043081 5.40744915 5.68969708 3 B2u -0.68433520 0.50225561 1.43871542 2.54055091 3.88931824 4.17043081 5.40744915 5.68969708 4 B1g 1.04421376 3.89601496 4.81382712 5 B1u -15.61959342 -0.72825195 0.42849253 0.76210076 1.33354696 1.56932547 1.94756331 2.66808126 4.63320264 4.90676743 5.38076348 5.69074262 6.38158277 11.76769183 12.07251276 34.37479219 6 B2g 0.23580538 0.74535364 1.94608825 3.39571281 4.57970081 4.65305313 6.48341556 7.57928310 7 B3g 0.23580538 0.74535364 1.94608825 3.39571281 4.57970081 4.65305313 6.48341556 7.57928310 8 Au 1.56932547 4.90676743 5.69074262 E(LUMO) : 0.23580538 au (symmetry 6) - E(HOMO) : -0.64528917 au (symmetry 1) ------------------------------------------ gap : 0.88109455 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.165 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.927079205452 @ Nuclear repulsion: 27.222222222222 @ Electronic energy: -136.149301427674 @ Final gradient norm: 0.000000515601 Date and time (Linux) : Wed Oct 9 09:22:23 2019 Host name : nazare089.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 0.7033 -0.0398 0.0160 0.0450 -0.0543 -0.0000 -0.1856 2 N :s -0.0084 0.6034 0.2623 -0.1332 -0.1779 -0.0000 -1.1006 3 N :s 0.0052 -0.0097 -0.0170 -0.5461 -0.1045 -0.0000 0.8841 4 N :s -0.0001 -0.1455 0.2112 2.1192 -0.0716 0.0000 -1.2952 5 N :pz -0.0064 -0.4481 0.7335 -0.1467 0.1370 0.0000 0.2911 6 N :pz 0.0037 0.1238 -0.1004 -0.1126 0.7139 -0.0000 -0.8760 7 N :pz 0.0024 0.1324 -0.1081 -0.1407 -1.5442 -0.0000 1.0443 8 N :dxx 0.0004 -0.0053 0.0041 -0.0588 0.0064 -0.0020 0.1037 9 N :dyy 0.0004 -0.0053 0.0041 -0.0588 0.0064 0.0020 0.1037 10 N :dzz 0.0011 0.0158 -0.0137 -0.0684 -0.0332 -0.0000 0.1084 11 N :dxx 0.0015 -0.0094 -0.0036 -0.4034 -0.0702 0.2926 0.8235 12 N :dyy 0.0015 -0.0094 -0.0036 -0.4034 -0.0702 -0.2926 0.8235 13 N :dzz 0.0011 0.0001 -0.0116 -0.4556 0.0679 0.0000 0.0551 14 N :fxxz -0.0000 -0.0022 0.0006 0.0033 -0.0452 -0.0009 0.0284 15 N :fyyz -0.0000 -0.0022 0.0006 0.0033 -0.0452 0.0009 0.0284 16 N :fzzz -0.0000 -0.0060 0.0035 0.0089 -0.0691 0.0000 0.0895 Orbital 8 9 10 11 12 13 1 N :s 0.5437 -0.2627 -0.0000 0.3383 0.0000 -0.7629 2 N :s 2.4741 -1.1133 -0.0000 1.2148 0.0000 -2.3676 3 N :s -0.2989 -0.2672 0.0000 -0.9971 0.0000 1.2051 4 N :s 0.1126 0.8674 0.0000 0.1216 -0.0000 0.0840 5 N :pz 1.1168 2.0048 0.0000 0.1721 -0.0000 -0.2668 6 N :pz -1.8922 -3.6424 -0.0000 1.2467 0.0000 4.2990 7 N :pz 0.4715 -0.6625 0.0000 -0.7981 0.0000 -0.2550 8 N :dxx -0.0661 -0.0020 -0.1397 0.0834 0.3853 0.1017 9 N :dyy -0.0661 -0.0020 0.1397 0.0834 -0.3853 0.1017 10 N :dzz -0.0470 -0.0357 0.0000 -0.5255 0.0000 0.3288 11 N :dxx -0.2854 -0.2573 0.1181 -0.4633 -0.1503 0.4580 12 N :dyy -0.2854 -0.2573 -0.1181 -0.4633 0.1503 0.4580 13 N :dzz -0.9747 0.5463 0.0000 0.3012 0.0000 0.0824 14 N :fxxz 0.1105 0.1575 0.2716 -0.1263 0.1352 -0.6315 15 N :fyyz 0.1105 0.1575 -0.2716 -0.1263 -0.1352 -0.6315 16 N :fzzz 0.1869 0.3578 0.0000 -0.3235 -0.0000 -0.6534 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6597 -0.0663 -0.0249 -2.9501 0.0000 -0.8126 -0.4603 2 N :px -0.0331 -0.9848 0.6664 4.6044 -0.0000 0.7628 4.1547 3 N :px -0.0721 0.8010 -0.1705 0.3831 -0.0000 0.2211 -0.3099 4 N :dxz -0.0264 0.0227 -0.0026 0.0455 0.0000 -0.6312 -0.2696 5 N :dxz -0.0368 0.0405 0.7106 0.0018 -0.0000 0.3992 0.1661 6 N :fxxx -0.0005 0.0718 -0.0314 -0.3249 -0.1334 -0.0537 -0.6023 7 N :fxyy -0.0005 0.0718 -0.0314 -0.3249 0.4003 -0.0537 -0.6023 8 N :fxzz 0.0066 0.0693 -0.0314 -0.3884 -0.0000 0.1151 -0.6930 Orbital 8 1 N :px 1.0915 2 N :px -2.2022 3 N :px -0.2039 4 N :dxz -0.4920 5 N :dxz 0.4006 6 N :fxxx 0.3997 7 N :fxyy 0.3997 8 N :fxzz -0.2164 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6597 -0.0663 -0.0249 -2.9501 0.0000 -0.8126 -0.4603 2 N :py -0.0331 -0.9848 0.6664 4.6044 -0.0000 0.7628 4.1547 3 N :py -0.0721 0.8010 -0.1705 0.3831 -0.0000 0.2211 -0.3099 4 N :dyz -0.0264 0.0227 -0.0026 0.0455 0.0000 -0.6312 -0.2696 5 N :dyz -0.0368 0.0405 0.7106 0.0018 -0.0000 0.3992 0.1661 6 N :fxxy -0.0005 0.0718 -0.0314 -0.3249 0.4003 -0.0537 -0.6023 7 N :fyyy -0.0005 0.0718 -0.0314 -0.3249 -0.1334 -0.0537 -0.6023 8 N :fyzz 0.0066 0.0693 -0.0314 -0.3884 -0.0000 0.1151 -0.6930 Orbital 8 1 N :py 1.0915 2 N :py -2.2022 3 N :py -0.2039 4 N :dyz -0.4920 5 N :dyz 0.4006 6 N :fxxy 0.3997 7 N :fyyy 0.3997 8 N :fyzz -0.2164 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0041 -0.2793 0.7706 2 N :dxy 0.5852 0.2362 -0.3006 3 N :fxyz -0.0018 0.5431 0.2704 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7053 0.0002 -0.0388 -0.0515 0.0664 0.0000 -0.1592 2 N :s -0.0056 0.6120 -0.4134 -0.0503 -0.2118 0.0000 -1.0601 3 N :s 0.0045 0.0023 -0.1509 0.8889 -0.0562 -0.0000 1.7098 4 N :s -0.0037 0.0359 -7.4316 -20.6689 9.7842 0.0000 -10.7133 5 N :pz -0.0054 0.3595 -0.0443 0.1700 0.4309 0.0000 -0.7399 6 N :pz 0.0027 -0.0206 0.0652 1.1348 -0.3733 -0.0000 -0.1410 7 N :pz 0.0023 -0.0174 3.7999 6.3873 -3.7685 -0.0000 2.6924 8 N :dxx 0.0003 0.0021 -0.0225 0.0928 -0.0202 0.0124 0.1887 9 N :dyy 0.0003 0.0021 -0.0225 0.0928 -0.0202 -0.0124 0.1887 10 N :dzz 0.0014 -0.0014 -0.0063 0.0523 0.0318 0.0000 0.1424 11 N :dxx 0.0014 0.0062 -0.0361 0.8355 -0.3512 -0.4999 1.3813 12 N :dyy 0.0014 0.0062 -0.0361 0.8355 -0.3512 0.4999 1.3813 13 N :dzz 0.0019 -0.0018 -0.2351 0.4487 0.4470 -0.0000 1.4321 14 N :fxxz 0.0000 0.0012 0.0166 -0.0363 -0.0149 0.0135 -0.0385 15 N :fyyz 0.0000 0.0012 0.0166 -0.0363 -0.0149 -0.0135 -0.0385 16 N :fzzz -0.0004 0.0013 0.0228 0.0020 -0.0425 0.0000 -0.0276 Orbital 8 9 10 11 12 1 N :s 0.3354 -0.1901 -0.0000 -0.0598 -0.0000 2 N :s 1.8506 -0.2280 -0.0000 -0.2402 -0.0000 3 N :s -0.1591 2.6153 0.0000 0.4446 -0.0000 4 N :s 8.5452 -2.0878 -0.0000 2.7220 -0.0000 5 N :pz -1.6594 1.1926 0.0000 -0.9912 -0.0000 6 N :pz 0.5004 -3.5040 0.0000 -0.1391 0.0000 7 N :pz -2.5595 -0.5462 0.0000 -0.5254 0.0000 8 N :dxx 0.0161 0.3233 -0.3759 0.1112 -0.2063 9 N :dyy 0.0161 0.3233 0.3759 0.1112 0.2063 10 N :dzz -0.1298 0.3462 -0.0000 0.0274 -0.0000 11 N :dxx -0.6720 0.8356 0.3527 -0.2347 -0.1311 12 N :dyy -0.6720 0.8356 -0.3527 -0.2347 0.1311 13 N :dzz 0.2606 1.8297 0.0000 0.2195 -0.0000 14 N :fxxz -0.1204 -0.0550 -0.2152 0.4375 0.5102 15 N :fyyz -0.1204 -0.0550 0.2152 0.4375 -0.5102 16 N :fzzz -0.0612 -0.2209 0.0000 -0.1639 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6196 -0.3818 0.6881 -3.3648 -0.0000 -0.2642 -2.6421 2 N :px -0.1264 -0.7377 0.8081 5.9701 0.0000 1.0107 9.5490 3 N :px 0.7801 1.9171 1.0955 0.6557 0.0000 0.9380 0.2530 4 N :dxz 0.0147 -0.0080 -0.0182 -0.0139 -0.0000 0.2583 0.0296 5 N :dxz -0.0374 -0.3852 -2.1604 -1.1525 0.0000 -1.8592 -1.6491 6 N :fxxx 0.0125 0.0503 0.0120 -0.2903 -0.1585 0.0317 -0.9869 7 N :fxyy 0.0125 0.0503 0.0120 -0.2903 0.4754 0.0317 -0.9869 8 N :fxzz 0.0181 0.1010 0.1777 -0.3354 -0.0000 0.7650 -0.5631 Orbital 8 1 N :px 0.3032 2 N :px 0.6904 3 N :px 0.3271 4 N :dxz -1.2265 5 N :dxz -1.2347 8 N :fxzz 0.9665 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6196 -0.3818 0.6881 -3.3648 -0.0000 -0.2642 -2.6421 2 N :py -0.1264 -0.7377 0.8081 5.9701 -0.0000 1.0107 9.5490 3 N :py 0.7801 1.9171 1.0955 0.6557 -0.0000 0.9380 0.2530 4 N :dyz 0.0147 -0.0080 -0.0182 -0.0139 -0.0000 0.2583 0.0296 5 N :dyz -0.0374 -0.3852 -2.1604 -1.1525 0.0000 -1.8592 -1.6491 6 N :fxxy 0.0125 0.0503 0.0120 -0.2903 0.4754 0.0317 -0.9869 7 N :fyyy 0.0125 0.0503 0.0120 -0.2903 -0.1585 0.0317 -0.9869 8 N :fyzz 0.0181 0.1010 0.1777 -0.3354 -0.0000 0.7650 -0.5631 Orbital 8 1 N :py 0.3032 2 N :py 0.6904 3 N :py 0.3271 4 N :dyz -1.2265 5 N :dyz -1.2347 8 N :fyzz 0.9665 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0248 -0.7518 0.4125 2 N :dxy 0.9999 0.7054 0.2622 3 N :fxyz -0.0270 -0.4304 -1.0204 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:22:23 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6293 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6196 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 : -109.2689910504587374 Iter. 1: Coupled cluster CC2 energy : -109.2688855510779575 Iter. 2: Coupled cluster CC2 energy : -109.2720527592061899 Iter. 3: Coupled cluster CC2 energy : -109.2724471444198144 Iter. 4: Coupled cluster CC2 energy : -109.2723978445512785 Iter. 5: Coupled cluster CC2 energy : -109.2723970271725165 Iter. 6: Coupled cluster CC2 energy : -109.2723983227993756 Iter. 7: Coupled cluster CC2 energy : -109.2723982956025992 Iter. 8: Coupled cluster CC2 energy : -109.2723982552622601 Iter. 9: Coupled cluster CC2 energy : -109.2723982564818641 CC2 energy converged to within 0.10D-07 is -109.272398256482 Final 2-norm of the CC vector function: 2.79899017D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9270792055 Total MP2 energy: -109.2689910505 Total CC2 energy: -109.2723982565 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6980721192 18.9955086411 2 0.7869193948 21.4131659943 3 0.8166298403 22.2216283426 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.574326137307651 @@ 1 2 -108.485478861678104 @@ 1 3 -108.455768416147876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3054 % Double Excitation Contribution : 4.6946 % ||T1||/||T2|| : 4.5057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.962486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.044266 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.087664 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.044508 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.087664 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.044508 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.045867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9068 % Double Excitation Contribution : 3.0932 % ||T1||/||T2|| : 5.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.669706 | | 2 2 | 1 1 | 27 | | 0.299224 | | 3 3 | 1 1 | 34 | | 0.299224 | | 5 5 | 1 1 | 41 | | -0.571272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.036855 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.051049 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.039977 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.039977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2718 % Double Excitation Contribution : 6.7282 % ||T1||/||T2|| : 3.7233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.627345 | | 5 5 | 1 1 | 41 | | 0.729868 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.100102 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.100102 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.082107 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.082107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.193155 Printed all double excitations greater than 0.051877 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6430719596 17.4988781679 2 0.7368194787 20.0498779281 3 0.8076031458 21.9759994883 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.629326296862118 @@ 1 2 -108.535578777789482 @@ 1 3 -108.464795110725674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8000 % Double Excitation Contribution (+/-): 0.4031 % / 0.7969 % ||T1||/||T2|| : 9.0737 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 | | 0.951127 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.026871 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.026871 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.037498 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.037498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0249 % Double Excitation Contribution (+/-): 0.2767 % / 0.6984 % ||T1||/||T2|| : 10.0774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.710832 | | 5 5 | 1 1 | 41 | | -0.656090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 1 | 17 2 | (-) 138 | -0.004008 | | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.016726 | | 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | 0.006397 | | 2 1 2 1 | 1 2 1 1 | 27 2 | (+) 353 | 0.004452 | | 2 1 2 1 | 1 2 1 1 | 27 2 | (-) 353 | 0.004012 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.005899 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.012714 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.012876 | | 2 1 2 1 | 3 2 1 2 | 29 15 | (+) 421 | -0.004414 | | 2 1 2 1 | 3 2 1 2 | 29 15 | (-) 421 | -0.005218 | | 3 1 3 1 | 1 2 1 1 | 34 2 | (+) 563 | 0.004452 | | 3 1 3 1 | 1 2 1 1 | 34 2 | (-) 563 | 0.004012 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.005899 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.012714 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.012876 | | 3 1 3 1 | 3 2 1 2 | 36 15 | (+) 645 | -0.004414 | | 3 1 3 1 | 3 2 1 2 | 36 15 | (-) 645 | -0.005218 | | 5 1 5 1 | 1 2 1 1 | 41 2 | (+) 822 | 0.005400 | | 5 1 5 1 | 3 2 1 1 | 43 2 | (+) 905 | 0.005577 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.015897 | | 5 1 5 1 | 3 1 1 2 | 43 14 | (+) 917 | -0.004140 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.010796 | | 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | 0.009958 | | 5 1 5 1 | 5 2 1 2 | 45 15 | (-) 1005 | -0.007809 | | 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.005870 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.011113 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | -0.010662 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.011113 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | -0.010662 | | 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | -0.008161 | | 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | 0.007074 | | 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | -0.005013 | | 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | -0.004603 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.012219 | | 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.007356 | | 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | -0.010005 | | 6 1 5 2 | 1 2 1 1 | 31 16 | (-) 1966 | 0.009572 | | 6 1 5 2 | 2 2 1 1 | 32 16 | (+) 1997 | 0.009051 | | 6 1 5 2 | 2 2 1 1 | 32 16 | (-) 1997 | -0.004387 | | 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | -0.005013 | | 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | -0.004603 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.012219 | | 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.007356 | | 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | -0.010005 | | 7 1 5 3 | 1 2 1 1 | 31 19 | (-) 2710 | 0.009572 | | 7 1 5 3 | 2 2 1 1 | 32 19 | (+) 2741 | 0.009051 | | 7 1 5 3 | 2 2 1 1 | 32 19 | (-) 2741 | -0.004387 | | 5 5 1 1 | 3 1 2 1 | 17 1 | (+) 3380 | -0.006423 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | -0.008100 | | 5 5 1 1 | 3 1 2 2 | 17 15 | (-) 3394 | -0.007285 | | 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | 0.005782 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (+) 3650 | -0.004630 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.008548 | | 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | 0.005396 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.011447 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.019379 | | 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | 0.008786 | | 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | 0.011997 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (+) 3910 | -0.004630 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.008548 | | 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | 0.005396 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.011447 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.019379 | | 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | 0.008786 | | 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | 0.011997 | | 1 5 5 1 | 1 1 1 1 | 45 1 | (-) 4234 | 0.005235 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.013915 | | 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | 0.004650 | | 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.005284 | | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | -0.005223 | | 1 5 5 1 | 2 2 1 2 | 46 16 | (-) 4294 | -0.007754 | | 1 5 5 1 | 1 3 1 2 | 45 17 | (-) 4250 | -0.006328 | | 1 5 5 1 | 2 3 1 2 | 46 17 | (-) 4295 | -0.007376 | | 1 5 5 1 | 2 5 1 2 | 46 19 | (-) 4297 | 0.005437 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.016277 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.018155 | | 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.007385 | | 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.011560 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.016277 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.018155 | | 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.007385 | | 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.011560 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | 0.012271 | | 1 1 5 5 | 4 2 1 1 | 48 46 | (-) 4417 | -0.004512 | | 1 1 5 5 | 5 2 1 1 | 49 46 | (-) 4465 | 0.004707 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.009067 | | 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | -0.004210 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.009067 | | 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | -0.004210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.003950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2467 % Double Excitation Contribution (+/-): 0.6018 % / 1.1516 % ||T1||/||T2|| : 7.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.544545 | | 2 2 | 1 1 | 27 | | 0.474301 | | 3 3 | 1 1 | 34 | | 0.474301 | | 5 5 | 1 1 | 41 | | 0.452651 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | -0.026858 | | 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | -0.026858 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.028284 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.038508 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.028284 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.038508 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.030379 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.030379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026483 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5626301056 15.3099439723 2 0.7516027245 20.4521505095 3 0.7767298444 21.1358942246 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.709768150855467 @@ 2 2 -108.520795531986622 @@ 2 3 -108.495668412032785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7666 % Double Excitation Contribution : 5.2334 % ||T1||/||T2|| : 4.2554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.956770 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.119429 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048990 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.094126 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046065 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.047022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194696 Printed all double excitations greater than 0.045753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7421 % Double Excitation Contribution : 4.2579 % ||T1||/||T2|| : 4.7419 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 | | 0.961602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.058667 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.044009 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.078601 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.080019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9833 % Double Excitation Contribution : 3.0167 % ||T1||/||T2|| : 5.6699 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 | | 0.971009 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070670 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.051764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034738 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4630417642 12.6000073521 2 0.7270115736 19.7829912555 3 0.7678706298 20.8948227318 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.809356492238933 @@ 2 2 -108.545386682839791 @@ 2 3 -108.504527626653513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8645 % Double Excitation Contribution (+/-): 0.2930 % / 0.8425 % ||T1||/||T2|| : 9.3311 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 | | 0.967934 | | 6 5 | 2 1 | 32 | | -0.211943 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.030281 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030294 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.042174 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8341 % Double Excitation Contribution (+/-): 0.3780 % / 0.7879 % ||T1||/||T2|| : 9.2072 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 | | 0.527834 | | 2 1 | 1 2 | 8 | | 0.832793 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.031020 | | 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.023365 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034491 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8991 % Double Excitation Contribution (+/-): 0.2885 % / 0.8124 % ||T1||/||T2|| : 9.4781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.831551 | | 2 1 | 1 2 | 8 | | -0.530805 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.021952 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.021905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020985 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5626301056 15.3099439723 2 0.7516027245 20.4521505095 3 0.7767298444 21.1358942246 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.709768150855467 @@ 3 2 -108.520795531986607 @@ 3 3 -108.495668412032771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7666 % Double Excitation Contribution : 5.2334 % ||T1||/||T2|| : 4.2554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.956770 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.094126 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046065 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.119429 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048990 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.047022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194696 Printed all double excitations greater than 0.045753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7421 % Double Excitation Contribution : 4.2579 % ||T1||/||T2|| : 4.7419 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 | | 0.961602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.058667 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.044009 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.080019 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9833 % Double Excitation Contribution : 3.0167 % ||T1||/||T2|| : 5.6699 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 | | 0.971009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070670 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.051764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034738 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4630417642 12.6000073521 2 0.7270115736 19.7829912555 3 0.7678706298 20.8948227318 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.809356492238933 @@ 3 2 -108.545386682839776 @@ 3 3 -108.504527626653513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8645 % Double Excitation Contribution (+/-): 0.2930 % / 0.8425 % ||T1||/||T2|| : 9.3311 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 | | 0.967934 | | 7 5 | 2 1 | 32 | | -0.211943 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.042174 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.030281 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023441 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8341 % Double Excitation Contribution (+/-): 0.3780 % / 0.7879 % ||T1||/||T2|| : 9.2072 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 | | 0.527834 | | 3 1 | 1 2 | 8 | | 0.832793 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.031020 | | 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.023365 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.033468 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8991 % Double Excitation Contribution (+/-): 0.2885 % / 0.8124 % ||T1||/||T2|| : 9.4781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.831551 | | 3 1 | 1 2 | 8 | | -0.530805 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.021952 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.021905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020985 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8457273939 23.0134130515 2 0.8498620228 23.1259220271 3 1.2133325678 33.0164586771 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.426670862612681 @@ 4 2 -108.422536233711128 @@ 4 3 -108.059065688673371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2471 % Double Excitation Contribution : 2.7529 % ||T1||/||T2|| : 5.9435 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 | | 0.696353 | | 3 2 | 1 1 | 7 | | 0.696353 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.039858 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037559 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.037559 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.039858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4109 % Double Excitation Contribution : 2.5891 % ||T1||/||T2|| : 6.1338 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 | | -0.696948 | | 3 2 | 1 1 | 7 | | 0.696948 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.034903 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.034903 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.034903 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.034903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6648 % Double Excitation Contribution : 4.3352 % ||T1||/||T2|| : 4.6976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.977104 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.070749 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.076528 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.076528 | | 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | -0.041763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195617 Printed all double excitations greater than 0.041642 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8317879605 22.6341017745 2 0.8508781098 23.1535711622 3 1.2016749718 32.6992393542 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.440610295977706 @@ 4 2 -108.421520146659859 @@ 4 3 -108.070723284644188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2512 % Double Excitation Contribution (+/-): 0.1775 % / 0.5714 % ||T1||/||T2|| : 11.5125 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 | | 0.703098 | | 3 2 | 1 1 | 7 | | 0.703098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.003699 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.003484 | | 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | 0.003699 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.003484 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006731 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004806 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005186 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007813 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.003707 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004259 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005072 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009194 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.004748 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009196 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.003494 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005186 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007813 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004259 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.003707 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004806 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.006731 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005019 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007959 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.010025 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007959 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005019 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.008111 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.011335 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005072 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009194 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009196 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.004748 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.003494 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.008111 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.011335 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.004473 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004023 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005103 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | -0.003593 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.004225 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005871 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016008 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004408 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.004522 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003980 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004039 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.014855 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.005400 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.010061 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.009545 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011119 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004671 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.005423 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007549 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004822 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.007996 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.011202 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004719 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.005625 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004553 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003797 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.005400 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.010061 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.009545 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.011119 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.003980 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004039 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.004473 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004023 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004671 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.005423 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.007996 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.011202 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004719 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.005625 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004553 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003797 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004408 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.004522 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005103 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | 0.003593 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.004225 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005871 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.014855 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004822 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016008 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007549 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003644 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004145 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008797 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.003644 | | 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.003564 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.003958 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004145 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008797 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.003958 | | 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.003564 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004199 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004199 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008589 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.003827 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.010796 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005182 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.003800 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013472 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006162 | | 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | -0.003678 | | 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | -0.003740 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.004030 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.003827 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.003800 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008589 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013472 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006162 | | 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | -0.003678 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010796 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005182 | | 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | -0.003740 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.004030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.003461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1628 % Double Excitation Contribution (+/-): 0.1833 % / 0.6538 % ||T1||/||T2|| : 10.8834 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 | | -0.703203 | | 3 2 | 1 1 | 7 | | 0.703203 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018789 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.018789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7886 % Double Excitation Contribution (+/-): 0.3441 % / 0.8673 % ||T1||/||T2|| : 9.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.990504 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.027542 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.027542 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.037696 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.037696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 ******************************************************************************* -------------------------- 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 0.5204587201 14.1624021991 2 0.6700006000 18.2316437463 3 0.7193426158 19.5743082963 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.751939536343428 @@ 5 2 -108.602397656525909 @@ 5 3 -108.553055640712600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8996 % Double Excitation Contribution : 2.1004 % ||T1||/||T2|| : 6.8272 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 | | -0.685995 | | 7 3 | 1 1 | 37 | | 0.685995 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.029590 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.029590 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.034395 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.034395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0324 % Double Excitation Contribution : 2.9676 % ||T1||/||T2|| : 5.7182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.470279 | | 5 1 | 1 2 | 15 | | 0.282805 | | 6 2 | 1 1 | 29 | | 0.569420 | | 7 3 | 1 1 | 37 | | 0.569420 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.037941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197010 Printed all double excitations greater than 0.034453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9200 % Double Excitation Contribution : 5.0800 % ||T1||/||T2|| : 4.3226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.252473 | | 5 1 | 1 2 | 15 | | 0.907582 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.057628 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.055292 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084807 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194854 Printed all double excitations greater than 0.045078 ******************************************************************************* -------------------------- 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 0.4265134996 11.6060227094 2 0.4671974922 12.7130904620 3 0.6755841587 18.3835801098 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.845884756843731 @@ 5 2 -108.805200764287079 @@ 5 3 -108.596814097734864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5344 % Double Excitation Contribution (+/-): 0.1438 % / 0.3218 % ||T1||/||T2|| : 14.6209 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 | | 0.676408 | | 7 3 | 1 1 | 37 | | 0.676408 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.002789 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003463 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003463 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.002789 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.003310 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004036 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009572 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003692 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004021 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003290 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003438 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005240 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003007 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003737 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003317 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.002731 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005632 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003206 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004192 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003857 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004908 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003227 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011737 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.002741 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003584 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.003007 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003737 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003317 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003857 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004908 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003227 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.002731 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005632 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003206 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004192 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.002741 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003400 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.002810 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009572 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009253 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003692 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004021 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007445 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003792 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003438 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004259 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003571 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011737 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003310 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004036 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003584 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005240 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003290 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003455 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004148 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003455 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004148 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003895 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002848 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003037 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003384 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002845 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006053 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006053 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008434 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.002883 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.002740 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008434 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.002883 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.002740 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004489 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003513 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003159 | | 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.002951 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004660 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003367 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008156 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003891 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004535 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.002732 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004562 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006631 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008156 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007473 | | 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | 0.002782 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003367 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003941 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003155 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003895 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002848 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003037 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003384 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002845 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008434 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.002883 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.006053 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.002740 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008434 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.002883 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.002740 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004489 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003513 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003159 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006053 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008156 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003367 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004660 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007473 | | 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | -0.002782 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003367 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003891 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004535 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.002732 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004562 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006631 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008156 | | 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.002951 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003941 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003155 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003737 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003737 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009253 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007445 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003792 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004259 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003571 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003400 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.002810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.002729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5096 % Double Excitation Contribution (+/-): 0.1221 % / 0.3682 % ||T1||/||T2|| : 14.2455 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 | | -0.683001 | | 7 3 | 1 1 | 37 | | 0.683001 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003686 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003686 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.003349 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004120 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.003004 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011141 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004105 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003779 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004043 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.008930 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004356 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004719 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004848 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003101 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.002869 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003954 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003159 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003912 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003348 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003479 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005079 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003623 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004224 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004188 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.005594 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003378 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012102 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.002897 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003755 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.002838 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003403 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.003159 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003912 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003348 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004188 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005594 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003378 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003479 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005079 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003623 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004224 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.002897 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003954 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.002838 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003403 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008690 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003004 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004942 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011141 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004441 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.008930 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003951 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004356 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004719 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004105 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012102 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003349 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004120 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003755 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004848 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003779 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004043 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003101 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.002869 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004002 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004002 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003980 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.002894 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003115 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003421 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002902 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005814 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008453 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.002967 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004859 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.002808 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.002821 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004649 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003653 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003237 | | 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.002904 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004777 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003521 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003305 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005128 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.007805 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003872 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.005357 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003013 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004624 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007089 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.002897 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003641 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003850 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003200 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003980 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002894 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003115 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003421 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002902 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004859 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.002808 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005814 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008453 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.002967 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004649 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003653 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002821 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003237 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003641 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004777 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.003208 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005128 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003521 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003305 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003872 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005357 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004624 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007089 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002897 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007805 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003013 | | 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.002904 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003850 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003200 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004281 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004363 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.002806 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003315 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003650 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003765 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004430 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004281 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004363 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.002806 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003315 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008690 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004942 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004441 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003951 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003650 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003765 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.002801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0115 % Double Excitation Contribution (+/-): 0.3013 % / 0.6872 % ||T1||/||T2|| : 10.0081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.337594 | | 1 5 | 2 1 | 46 | | -0.217974 | | 5 1 | 1 2 | 15 | | 0.894563 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.031826 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.031826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019885 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4385470735 11.9334729118 2 0.8293837258 22.5686792204 3 0.8334489291 22.6792990293 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.833851182957872 @@ 6 2 -108.443014530675825 @@ 6 3 -108.438949327374317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9080 % Double Excitation Contribution : 4.0920 % ||T1||/||T2|| : 4.8413 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 | | 0.959593 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.042874 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.099858 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.078383 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.043474 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.042924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2012 % Double Excitation Contribution : 4.7988 % ||T1||/||T2|| : 4.4540 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 | | 0.968214 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.089035 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.088479 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.043972 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.060290 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.046311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5693 % Double Excitation Contribution : 3.4307 % ||T1||/||T2|| : 5.3056 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 | | 0.976268 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.038202 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.040900 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060490 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054190 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.060812 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.058157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037044 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3854426743 10.4884287015 2 0.8082141828 21.9926266514 3 0.8327406985 22.6600270933 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.886955582173627 @@ 6 2 -108.464184073706917 @@ 6 3 -108.439657558012499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0007 % Double Excitation Contribution (+/-): 0.2839 % / 0.7154 % ||T1||/||T2|| : 9.9534 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 | | 0.970005 | | 6 1 | 2 2 | 10 | | -0.211066 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026764 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.037681 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.020574 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8381 % Double Excitation Contribution (+/-): 0.3403 % / 0.8216 % ||T1||/||T2|| : 9.2233 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 | | 0.719121 | | 5 2 | 1 1 | 17 | | 0.645942 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.030208 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.026947 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.031044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6619 % Double Excitation Contribution (+/-): 0.3612 % / 0.9769 % ||T1||/||T2|| : 8.5869 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 | | -0.646782 | | 5 2 | 1 1 | 17 | | 0.746791 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.029923 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.027954 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.026736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023135 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4385470735 11.9334729118 2 0.8293837258 22.5686792204 3 0.8334489291 22.6792990293 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.833851182957872 @@ 7 2 -108.443014530675811 @@ 7 3 -108.438949327374317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9080 % Double Excitation Contribution : 4.0920 % ||T1||/||T2|| : 4.8413 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 | | 0.959593 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.042874 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.078383 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.043474 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.099858 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.042924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2012 % Double Excitation Contribution : 4.7988 % ||T1||/||T2|| : 4.4540 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 | | 0.968214 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.043972 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.088479 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.060290 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.089035 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.046311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5693 % Double Excitation Contribution : 3.4307 % ||T1||/||T2|| : 5.3056 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 | | 0.976268 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.040900 | | 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.038202 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.058157 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054190 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060490 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.060812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037044 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3854426743 10.4884287015 2 0.8082141828 21.9926266514 3 0.8327406985 22.6600270933 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.886955582173627 @@ 7 2 -108.464184073706917 @@ 7 3 -108.439657558012499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0007 % Double Excitation Contribution (+/-): 0.2839 % / 0.7154 % ||T1||/||T2|| : 9.9534 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 | | 0.970005 | | 7 1 | 2 2 | 10 | | -0.211066 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026649 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.037681 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026764 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.020574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8381 % Double Excitation Contribution (+/-): 0.3403 % / 0.8216 % ||T1||/||T2|| : 9.2233 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 | | 0.719121 | | 5 3 | 1 1 | 20 | | 0.645942 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.026947 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.031044 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.030208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6619 % Double Excitation Contribution (+/-): 0.3612 % / 0.9769 % ||T1||/||T2|| : 8.5869 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 | | -0.646782 | | 5 3 | 1 1 | 20 | | 0.746791 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.027954 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.029923 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.026736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023135 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5039255383 13.7125114365 2 0.5204586844 14.1624012270 3 1.0580026211 28.7897158176 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.768472718159927 @@ 8 2 -108.751939572068196 @@ 8 3 -108.214395635393757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2209 % Double Excitation Contribution : 1.7791 % ||T1||/||T2|| : 7.4302 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 | | -0.683834 | | 7 2 | 1 1 | 7 | | 0.683849 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008837 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006775 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009568 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014113 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007331 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007495 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019008 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.005662 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007331 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.005581 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007495 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009010 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.008996 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007919 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007499 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009384 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007498 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009384 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.008997 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007920 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008133 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008838 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006776 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019008 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.005662 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007331 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.005582 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009565 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014114 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007331 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009011 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.005565 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008133 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.005565 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008133 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005949 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.006342 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007099 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.005934 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.017788 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.006015 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.012834 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.005610 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.017789 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.006015 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.005610 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009703 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007661 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006689 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012834 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.016872 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010193 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.010193 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.006762 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.016872 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006762 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007994 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008133 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005949 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.006342 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007100 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.005934 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.012834 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012835 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.017789 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.006015 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.005610 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.017789 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.006015 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.005610 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009703 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007661 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006690 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.010194 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.006762 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010194 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.016872 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.016872 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006762 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007993 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.008837 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.017731 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011894 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007331 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011847 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011884 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.012865 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007000 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007331 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013344 | | 7 1 2 1 | 3 6 1 2 | 9 19 | 4810 | 0.005392 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.006776 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.006886 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008117 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008243 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009010 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010548 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008956 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006012 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010228 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006403 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.005544 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005897 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.008838 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.012867 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007000 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007331 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011886 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.006776 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.017733 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011894 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007331 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008118 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.006885 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008242 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009011 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010547 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008955 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006011 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010226 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006403 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005896 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013342 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011844 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.005545 | | 4 3 5 3 | 1 3 1 1 | 23 36 | 5249 | -0.005393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198213 Printed all double excitations greater than 0.005335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8996 % Double Excitation Contribution : 2.1004 % ||T1||/||T2|| : 6.8272 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 | | 0.685993 | | 7 2 | 1 1 | 7 | | 0.685997 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.034396 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.034396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1045 % Double Excitation Contribution : 3.8955 % ||T1||/||T2|| : 4.9670 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 | | 0.679103 | | 7 2 | 2 1 | 8 | | 0.679616 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.043753 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.043782 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040144 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.045151 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.045124 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.040115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196066 Printed all double excitations greater than 0.039474 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4671982248 12.7131103962 2 0.5032523987 13.6941943748 3 1.0429776019 28.3808642469 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.805200031721171 @@ 8 2 -108.769145857810557 @@ 8 3 -108.229420654612568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5096 % Double Excitation Contribution (+/-): 0.1221 % / 0.3682 % ||T1||/||T2|| : 14.2454 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 | | 0.683018 | | 7 2 | 1 1 | 7 | | 0.682983 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003913 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004171 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006537 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003686 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.004926 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007956 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003686 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.002947 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003738 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004255 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004375 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004255 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003952 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004375 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.002947 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003738 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004003 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003913 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008686 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.004925 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004942 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007955 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004442 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004172 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006537 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004002 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003981 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.002894 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003114 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003422 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.002902 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008456 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.002966 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.004860 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.002808 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.002821 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004650 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003655 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003238 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005814 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003869 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.005355 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003014 | | 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.002904 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004777 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007808 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.005129 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003642 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003766 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004625 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007091 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.002897 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003521 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003305 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003851 | | 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003201 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003981 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.002894 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003114 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003422 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.002901 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005814 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004860 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.002807 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008456 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.002966 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004650 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003654 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.002821 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003238 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004778 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | 0.003209 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.005130 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003521 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003869 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.005356 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004625 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007092 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.002898 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003643 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003767 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007807 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003305 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003012 | | 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.002905 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003851 | | 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003201 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.003160 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004282 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004364 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003349 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009108 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004391 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004293 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004185 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.005591 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.005990 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003402 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003649 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006369 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.002805 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003316 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003379 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003776 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004044 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004431 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003479 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005080 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003625 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004225 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.002898 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004849 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003102 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.002870 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.003160 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004283 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004364 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003349 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008686 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.005988 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004943 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003402 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004441 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003650 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004185 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.005590 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.002806 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003316 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009106 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004391 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003776 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003379 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004044 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004432 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003478 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005079 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003623 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004224 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.002898 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004848 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003101 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.002869 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006367 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003952 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.002801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3473 % Double Excitation Contribution (+/-): 0.1520 % / 0.5007 % ||T1||/||T2|| : 12.3372 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 | | 0.687689 | | 7 2 | 1 1 | 7 | | -0.687667 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016882 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8662 % Double Excitation Contribution (+/-): 0.2581 % / 0.8757 % ||T1||/||T2|| : 9.3380 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 | | 0.680914 | | 7 2 | 2 1 | 8 | | 0.680912 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.014013 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.017747 | | 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004717 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007567 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008444 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.017608 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008444 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005850 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007566 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.017746 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.014013 | | 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004717 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007397 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.007038 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009391 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.009876 | | 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | 0.006455 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005426 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.009627 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005426 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005305 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004596 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005109 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007862 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.008235 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004432 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.007827 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.004308 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.005119 | | 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | -0.005129 | | 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | -0.006455 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009391 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.009877 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005305 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007396 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.009627 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.007037 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004596 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | -0.005573 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.006926 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005110 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007862 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.007828 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.004308 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.005119 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.008235 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004432 | | 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | -0.005128 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017094 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.014813 | | 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004808 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.006435 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.013400 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009916 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014977 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.019352 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004915 | | 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | -0.004606 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.012385 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.004777 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.006335 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.015086 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006906 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004472 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005534 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.006472 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005890 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.008334 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.010405 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | 0.004418 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.009325 | | 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004943 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005534 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.019353 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004916 | | 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | -0.004606 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.006434 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.013400 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009917 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014978 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017095 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.015086 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.004777 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.006336 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006907 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004471 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.006472 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005891 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.008334 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.010405 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | 0.004419 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.009325 | | 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004944 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.017608 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.012385 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005849 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.014813 | | 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.004259 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 : -109.2723982564818641 Iter. 1: Coupled cluster CCSD energy : -109.2685955210457394 Iter. 2: Coupled cluster CCSD energy : -109.2750634715160203 Iter. 3: Coupled cluster CCSD energy : -109.2756383042723911 Iter. 4: Coupled cluster CCSD energy : -109.2758231469827308 Iter. 5: Coupled cluster CCSD energy : -109.2758488942131407 Iter. 6: Coupled cluster CCSD energy : -109.2758533982993328 Iter. 7: Coupled cluster CCSD energy : -109.2758543972032470 Iter. 8: Coupled cluster CCSD energy : -109.2758544391741964 Iter. 9: Coupled cluster CCSD energy : -109.2758544238179326 Iter. 10: Coupled cluster CCSD energy : -109.2758544248877257 CCSD energy converged to within 0.10D-07 is -109.275854424888 Final 2-norm of the CC vector function: 2.76396604D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9270792055 Total RSTAR energy: -109.2723982565 Total CCSD energy: -109.2758544249 +--------------------------------------------+ ! 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 0.6996716610 19.0390343875 2 0.7796034995 21.2140903561 3 0.8284740999 22.5439270393 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.576182763918069 @@ 1 2 -108.496250925395188 @@ 1 3 -108.447380325029044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2562 % Double Excitation Contribution : 5.7438 % ||T1||/||T2|| : 4.0509 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 | | 0.957419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.052565 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.048060 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.048060 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.088236 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.088236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194171 Printed all double excitations greater than 0.047933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8257 % Double Excitation Contribution : 5.1743 % ||T1||/||T2|| : 4.2809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.633078 | | 2 2 | 1 1 | 27 | | 0.307011 | | 3 3 | 1 1 | 34 | | 0.307011 | | 5 5 | 1 1 | 41 | | -0.588656 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.060076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194757 Printed all double excitations greater than 0.045494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0511 % Double Excitation Contribution : 7.9489 % ||T1||/||T2|| : 3.4030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.650646 | | 5 5 | 1 1 | 41 | | 0.700132 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.098106 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.098106 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.078635 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.078635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191887 Printed all double excitations greater than 0.056387 -------------------------- 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 0.6430553209 17.4984254050 2 0.7343180170 19.9818096942 3 0.8036421341 21.8682148779 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.632799103997755 @@ 1 2 -108.541536407837768 @@ 1 3 -108.472212290802659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6834 % Double Excitation Contribution (+/-): 0.3248 % / 0.9918 % ||T1||/||T2|| : 8.6576 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 | | 0.943384 | | 5 5 | 1 1 | 41 | | 0.214479 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.039180 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.039180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7203 % Double Excitation Contribution (+/-): 0.2102 % / 1.0695 % ||T1||/||T2|| : 8.7831 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 | | 0.218210 | | 1 1 | 2 2 | 15 | | 0.719174 | | 5 5 | 1 1 | 41 | | -0.639076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.021606 | | 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | 0.007549 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.006337 | | 2 1 2 1 | 2 1 1 2 | 28 14 | (-) 392 | 0.004675 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.013662 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.015273 | | 2 1 2 1 | 3 2 1 2 | 29 15 | (-) 421 | -0.005715 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.006337 | | 3 1 3 1 | 2 1 1 2 | 35 14 | (-) 609 | 0.004675 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.013662 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.015273 | | 3 1 3 1 | 3 2 1 2 | 36 15 | (-) 645 | -0.005715 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.020429 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.014095 | | 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | 0.012380 | | 5 1 5 1 | 5 2 1 2 | 45 15 | (-) 1005 | -0.009469 | | 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.007079 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.011979 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | -0.012462 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.011979 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | -0.012462 | | 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | -0.009887 | | 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | 0.008217 | | 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | -0.007515 | | 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | -0.006486 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.008566 | | 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.005349 | | 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | -0.005979 | | 6 1 5 2 | 1 2 1 1 | 31 16 | (-) 1966 | 0.018866 | | 6 1 5 2 | 2 2 1 1 | 32 16 | (+) 1997 | 0.007141 | | 6 1 5 2 | 2 2 1 1 | 32 16 | (-) 1997 | -0.009218 | | 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | -0.007515 | | 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | -0.006486 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.008566 | | 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.005349 | | 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | -0.005979 | | 7 1 5 3 | 1 2 1 1 | 31 19 | (-) 2710 | 0.018866 | | 7 1 5 3 | 2 2 1 1 | 32 19 | (+) 2741 | 0.007141 | | 7 1 5 3 | 2 2 1 1 | 32 19 | (-) 2741 | -0.009218 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | -0.009075 | | 5 5 1 1 | 3 1 2 2 | 17 15 | (-) 3394 | -0.007087 | | 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | 0.006606 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.009208 | | 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | 0.006154 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.004718 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.021324 | | 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | 0.005741 | | 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | 0.013854 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.009208 | | 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | 0.006154 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.004718 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.021324 | | 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | 0.005741 | | 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | 0.013854 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.013344 | | 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | 0.005141 | | 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.005702 | | 1 5 5 1 | 2 2 1 2 | 46 16 | (-) 4294 | -0.008915 | | 1 5 5 1 | 1 3 1 2 | 45 17 | (-) 4250 | -0.005751 | | 1 5 5 1 | 2 3 1 2 | 46 17 | (-) 4295 | -0.007856 | | 1 5 5 1 | 2 5 1 2 | 46 19 | (-) 4297 | 0.006301 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.018127 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.021818 | | 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.008500 | | 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.013984 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.018127 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.021818 | | 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.008500 | | 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.013984 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | 0.012870 | | 1 1 5 5 | 4 2 1 1 | 48 46 | (-) 4417 | -0.005211 | | 1 1 5 5 | 5 2 1 1 | 49 46 | (-) 4465 | 0.005328 | | 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | 0.006712 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.020621 | | 5 6 2 1 | 1 2 1 2 | 17 10 | (-) 5042 | -0.009607 | | 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | -0.005644 | | 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | 0.006712 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.020621 | | 5 7 3 1 | 1 2 1 2 | 20 10 | (-) 5916 | -0.009607 | | 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | -0.005644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.004525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9287 % Double Excitation Contribution (+/-): 0.2941 % / 0.7772 % ||T1||/||T2|| : 9.6097 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 | | 0.676232 | | 3 3 | 1 1 | 34 | | 0.676232 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.026371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020701 ******************************************************************************* -------------------------- 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 0.5533085701 15.0562920878 2 0.7509760463 20.4350977288 3 0.7685799244 20.9141236192 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.722545854784087 @@ 2 2 -108.524878378572680 @@ 2 3 -108.507274500478218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0754 % Double Excitation Contribution : 8.9246 % ||T1||/||T2|| : 3.1945 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 | | 0.936543 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.182551 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061195 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.109938 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.071916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.190867 Printed all double excitations greater than 0.059748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4837 % Double Excitation Contribution : 5.5163 % ||T1||/||T2|| : 4.1386 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 | | 0.955007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.071563 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.078251 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.081790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194405 Printed all double excitations greater than 0.046974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9271 % Double Excitation Contribution : 4.0729 % ||T1||/||T2|| : 4.8531 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 | | 0.970252 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071371 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.049503 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048354 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040363 ******************************************************************************* -------------------------- 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 0.4590383090 12.4910677920 2 0.7252419948 19.7348385667 3 0.7586526081 20.6439876017 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.816816115933719 @@ 2 2 -108.550612430051942 @@ 2 3 -108.517201816757321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5154 % Double Excitation Contribution (+/-): 0.2227 % / 1.2619 % ||T1||/||T2|| : 8.1461 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 | | 0.965131 | | 6 5 | 2 1 | 32 | | -0.216068 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.031641 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.028321 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.056015 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024731 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027776 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.026245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6922 % Double Excitation Contribution (+/-): 0.2952 % / 1.0126 % ||T1||/||T2|| : 8.6871 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 | | 0.563776 | | 2 1 | 1 2 | 8 | | 0.805879 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.025371 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.035886 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4641 % Double Excitation Contribution (+/-): 0.2480 % / 1.2879 % ||T1||/||T2|| : 8.0069 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 | | 0.803624 | | 2 1 | 1 2 | 8 | | -0.568774 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.030484 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031881 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.025630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024786 ******************************************************************************* -------------------------- 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 0.5533085701 15.0562920878 2 0.7509760463 20.4350977288 3 0.7685799244 20.9141236192 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.722545854784101 @@ 3 2 -108.524878378572680 @@ 3 3 -108.507274500478204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0754 % Double Excitation Contribution : 8.9246 % ||T1||/||T2|| : 3.1945 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 | | 0.936543 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.109938 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.182551 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061195 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.071916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.190867 Printed all double excitations greater than 0.059748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4837 % Double Excitation Contribution : 5.5163 % ||T1||/||T2|| : 4.1386 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 | | 0.955007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.071563 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.081790 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194405 Printed all double excitations greater than 0.046974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9271 % Double Excitation Contribution : 4.0729 % ||T1||/||T2|| : 4.8531 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 | | 0.970252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071371 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.049503 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048354 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040363 ******************************************************************************* -------------------------- 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 0.4590383090 12.4910677920 2 0.7252419948 19.7348385667 3 0.7586526081 20.6439876017 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.816816115933719 @@ 3 2 -108.550612430051942 @@ 3 3 -108.517201816757307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5154 % Double Excitation Contribution (+/-): 0.2227 % / 1.2619 % ||T1||/||T2|| : 8.1461 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 | | 0.965131 | | 7 5 | 2 1 | 32 | | -0.216068 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.056015 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024731 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.031641 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027776 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.028321 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.026245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6922 % Double Excitation Contribution (+/-): 0.2952 % / 1.0126 % ||T1||/||T2|| : 8.6871 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 | | 0.563776 | | 3 1 | 1 2 | 8 | | 0.805879 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.025371 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.033040 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.035886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4641 % Double Excitation Contribution (+/-): 0.2480 % / 1.2879 % ||T1||/||T2|| : 8.0069 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 | | 0.803624 | | 3 1 | 1 2 | 8 | | -0.568774 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.030484 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031881 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.025630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024786 ******************************************************************************* -------------------------- 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 0.8333450791 22.6764731277 2 0.8376977959 22.7949165773 3 0.9526791013 25.9237170538 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.442509345759021 @@ 4 2 -108.438156628941528 @@ 4 3 -108.323175323604431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4167 % Double Excitation Contribution : 4.5833 % ||T1||/||T2|| : 4.5627 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 | | 0.689683 | | 3 2 | 1 1 | 7 | | 0.689683 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015347 | | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011525 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011525 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.016105 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.012820 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010508 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.013554 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.021763 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.012755 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.029094 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.013221 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.013554 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.012820 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.016105 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010508 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016261 | | 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.022053 | | 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.010195 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.008950 | | 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.010195 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.008950 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.016261 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.034122 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.021763 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.029094 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.012755 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.013221 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.034122 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010660 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010133 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.041967 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009619 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009804 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040443 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.025823 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.023782 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.008671 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012064 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.008888 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.027200 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012258 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.011508 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.009799 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.025823 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.023782 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.008671 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.009804 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010660 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012064 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.027200 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012258 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.011508 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.009799 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009619 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010133 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040443 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.008888 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.041967 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.015187 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013127 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012105 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.030341 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.014010 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.015187 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.013127 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010282 | | 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.008894 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.008895 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012105 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.030341 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.014010 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010282 | | 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008894 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008895 | | 3 2 5 5 | 1 1 1 1 | 34 34 | 4040 | -0.009540 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012796 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012796 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.027061 | | 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.025262 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.031553 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018402 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.012170 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.009102 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.042035 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.022276 | | 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009125 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.020818 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.021247 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012022 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.027061 | | 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.025262 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.012170 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.020818 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.021247 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.042035 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.022276 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009102 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.031553 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018402 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012022 | | 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | 0.009125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.008563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7745 % Double Excitation Contribution : 4.2255 % ||T1||/||T2|| : 4.7609 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 | | -0.691012 | | 3 2 | 1 1 | 7 | | 0.691012 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 9 1 | 9 | 0.008599 | | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012096 | | 3 2 1 1 | 1 2 1 2 | 1 9 | 305 | -0.008599 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012096 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.016820 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.011741 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010836 | | 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.008317 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016820 | | 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.008317 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.010836 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023929 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013553 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.032477 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.013358 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016820 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.010836 | | 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.008317 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.011741 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.016820 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.010836 | | 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.008317 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017210 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017210 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017210 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.017210 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.034535 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.008686 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023929 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.032477 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.013553 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.013358 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.034535 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.008686 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010511 | | 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009079 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009516 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010511 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.036745 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009550 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010511 | | 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009079 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009967 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.036745 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.024851 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.024283 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009079 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012094 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009132 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.027314 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.011884 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.011780 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010080 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.024851 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.024283 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009079 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009967 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009516 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012094 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.027314 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.011884 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.011780 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010080 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009550 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010511 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.036745 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.009132 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.036745 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010080 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010080 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.014440 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.012867 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.013411 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.008923 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.033481 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.014523 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.014440 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.012867 | | 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009145 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010019 | | 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009014 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009145 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.013411 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.008923 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.033481 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.014523 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010019 | | 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009014 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009145 | | 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009145 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013634 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013634 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.018319 | | 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.014697 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.030842 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016811 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013657 | | 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.011649 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.009062 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.034376 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016811 | | 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009146 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.018319 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.018232 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.009837 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.018319 | | 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.014697 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013657 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.018319 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.018232 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.034376 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016811 | | 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.011649 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.009062 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.030842 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016811 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.009837 | | 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.008222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0808 % Double Excitation Contribution : 97.9192 % ||T1||/||T2|| : 0.1458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.135789 | | 8 5 | 1 1 | 21 | | 0.044487 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.479294 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.810706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.028850 Printed all double excitations greater than 0.197908 ******************************************************************************* -------------------------- 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 0.8208203145 22.3356569454 2 0.8382923345 22.8110947944 3 0.9293392055 25.2886061810 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.455034110381177 @@ 4 2 -108.437562090384588 @@ 4 3 -108.346515219434124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8577 % Double Excitation Contribution (+/-): 0.1838 % / 0.9585 % ||T1||/||T2|| : 9.3027 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 | | 0.701686 | | 3 2 | 1 1 | 7 | | 0.701686 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005797 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005797 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006787 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005144 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004902 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008516 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005462 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005036 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011178 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006591 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014967 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.006355 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004902 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008516 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005462 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005144 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.006787 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004469 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.008707 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009131 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.008707 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004469 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.011369 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017813 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005036 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011178 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.014967 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006591 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.006355 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.011369 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017813 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005084 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005390 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005576 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016437 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004316 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.004968 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005567 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016020 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.006719 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.013109 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.009964 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.012417 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004589 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004734 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006226 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006246 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004558 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.008930 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.014039 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004768 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006308 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005890 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005047 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.006719 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.013109 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.009964 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.012417 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004589 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005567 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005084 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004734 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006226 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.008930 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.014039 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004768 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006308 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005890 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005047 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004316 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.004968 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005390 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005576 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016020 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004558 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016437 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006246 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008165 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.006616 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006667 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004404 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.016187 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.007060 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008165 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006616 | | 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004619 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005655 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006667 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004404 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.016187 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.007060 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005655 | | 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004619 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006606 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006606 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.012632 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008511 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008038 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011550 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005427 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007789 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007039 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005175 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.019196 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008577 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.005421 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.012632 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.008038 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007789 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008511 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.019196 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008577 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007039 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005175 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011550 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005427 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.004275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6786 % Double Excitation Contribution (+/-): 0.1987 % / 1.1227 % ||T1||/||T2|| : 8.6415 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 | | -0.701430 | | 3 2 | 1 1 | 7 | | 0.701430 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008027 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.006039 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.006039 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007097 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005415 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007097 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005759 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012233 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006849 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015875 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.006898 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007097 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005415 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007097 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004961 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.011699 | | 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.005469 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.004961 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.005469 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.004961 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006212 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004961 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013313 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018209 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005759 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.012233 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.015875 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.006849 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.006898 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013313 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018209 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005316 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005614 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005316 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005695 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018915 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.004904 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005316 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005623 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017711 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.006567 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.013394 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.009611 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.012247 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004646 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006168 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007265 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.008695 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.014053 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004672 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006306 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005995 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005117 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.006567 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.013394 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009611 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012247 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005623 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005614 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.004646 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.006168 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.008695 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.014053 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.004672 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006306 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005995 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005117 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.004904 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005316 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005695 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017711 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.018915 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.007265 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005117 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005117 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008038 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.006724 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.006317 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.016265 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.007359 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.008038 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006724 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005773 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006317 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.016265 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.007359 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005773 | | 3 2 5 5 | 1 1 1 1 | 34 34 | (-) 4040 | 0.005241 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006802 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006802 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.016497 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.010119 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.013439 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011320 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005885 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007020 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005062 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005176 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022290 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010977 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006367 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.016497 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.013439 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007020 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.010119 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.022290 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010977 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005062 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005176 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.011320 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005885 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.006367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.004598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0066 % Double Excitation Contribution (+/-): 0.7633 % / 99.2300 % ||T1||/||T2|| : 0.0081 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 | | -0.005429 | | 2 3 | 2 1 | 15 | | 0.001866 | | 3 2 | 1 1 | 7 | | 0.005429 | | 3 2 | 2 1 | 8 | | -0.001866 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.475298 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.816267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.001627 Printed all double excitations greater than 0.199993 ******************************************************************************* -------------------------- 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 0.5103575642 13.8875357634 2 0.6661621089 18.1271930920 3 0.7248099686 19.7230825346 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.765496860705611 @@ 5 2 -108.609692315966626 @@ 5 3 -108.551044456295898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6060 % Double Excitation Contribution : 3.3940 % ||T1||/||T2|| : 5.3351 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 | | -0.680757 | | 7 3 | 1 1 | 37 | | 0.680757 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.061276 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.061276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7540 % Double Excitation Contribution : 4.2460 % ||T1||/||T2|| : 4.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.483193 | | 5 1 | 1 2 | 15 | | 0.287261 | | 6 2 | 1 1 | 29 | | 0.556477 | | 7 3 | 1 1 | 37 | | 0.556477 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.045446 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.050745 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.050745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1571 % Double Excitation Contribution : 5.8429 % ||T1||/||T2|| : 4.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.231092 | | 5 1 | 1 2 | 15 | | 0.896532 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.049709 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.067572 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.062710 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.080016 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.080016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.194069 Printed all double excitations greater than 0.048344 ******************************************************************************* -------------------------- 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 0.4155540599 11.3078011828 2 0.4591150321 12.4931555364 3 0.6742890048 18.3483371789 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.860300365029460 @@ 5 2 -108.816739392739166 @@ 5 3 -108.601565420059572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4248 % Double Excitation Contribution (+/-): 0.1437 % / 0.4315 % ||T1||/||T2|| : 13.1474 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 | | 0.675357 | | 7 3 | 1 1 | 37 | | 0.675357 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003410 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003651 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003651 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003410 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008333 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004325 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005963 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003441 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003109 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003850 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003639 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006835 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003228 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004392 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003201 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004749 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003760 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011323 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003205 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003172 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003850 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003201 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004749 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003760 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003639 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006835 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003228 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004392 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003205 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003420 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008333 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009829 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006955 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004033 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004177 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003645 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011323 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003172 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005963 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004325 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003441 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003109 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003779 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004544 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003779 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004544 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003993 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003286 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003423 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003782 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003253 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003635 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008454 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008454 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009980 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003355 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003065 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009980 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003355 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003065 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003635 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005222 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004595 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004619 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004735 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003942 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010381 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008030 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003119 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004619 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003054 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004404 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008835 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003578 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003626 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010381 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003626 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007461 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003942 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005268 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003993 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003286 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003423 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003782 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003253 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009980 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003355 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003635 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004619 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008454 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003065 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003635 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009980 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003355 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003065 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005222 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004595 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008454 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010381 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003626 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003942 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004735 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007461 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003942 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008030 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003054 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004404 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008835 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003578 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010381 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003626 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003119 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004619 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005268 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003850 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003850 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009829 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006955 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004033 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004177 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003645 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.003034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3904 % Double Excitation Contribution (+/-): 0.1063 % / 0.5033 % ||T1||/||T2|| : 12.7690 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 | | -0.681977 | | 7 3 | 1 1 | 37 | | 0.681977 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003776 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003776 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012733 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004603 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003774 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005124 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.009589 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005042 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004971 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005458 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003819 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003435 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004392 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003804 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003235 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003769 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006389 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003592 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004084 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003448 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.005952 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004097 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011437 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003353 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003148 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003335 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003804 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003235 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003448 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005952 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004097 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003769 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006389 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003592 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004084 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003353 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004392 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003335 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006129 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003780 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012733 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003323 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.009589 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003270 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005042 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004971 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004603 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011437 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003148 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005458 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003774 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005124 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003819 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003435 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004152 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004152 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004135 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003340 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003556 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003751 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003374 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003663 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008435 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010216 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003562 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005117 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003300 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005200 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004790 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004538 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004777 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004688 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003537 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003915 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006107 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010185 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008710 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003342 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004853 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004451 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009070 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003608 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003542 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003852 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005168 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004135 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003340 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003556 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003751 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003374 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005117 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003300 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004777 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008435 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003663 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010216 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003562 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005200 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004790 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004538 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003852 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004688 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006107 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003537 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003915 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008710 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004451 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009070 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003608 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010185 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003542 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003342 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004853 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005168 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004395 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005863 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003357 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005341 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004056 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004928 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003874 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006614 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003312 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004395 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005863 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003357 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005341 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006129 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004056 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003780 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003323 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003312 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003270 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004928 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003874 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.003123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8315 % Double Excitation Contribution (+/-): 0.2187 % / 0.9497 % ||T1||/||T2|| : 9.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.389598 | | 1 5 | 2 1 | 46 | | -0.237255 | | 5 1 | 1 2 | 15 | | 0.866451 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.030110 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.030110 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.022811 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.022811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021619 ******************************************************************************* -------------------------- 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 0.4363913270 11.8748120662 2 0.8254269756 22.4610105697 3 0.8280210624 22.5315992625 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.839463097841147 @@ 6 2 -108.450427449310226 @@ 6 3 -108.447833362504511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4901 % Double Excitation Contribution : 5.5099 % ||T1||/||T2|| : 4.1412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.951833 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130227 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.082619 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.049009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194412 Printed all double excitations greater than 0.046946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5296 % Double Excitation Contribution : 5.4704 % ||T1||/||T2|| : 4.1570 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 | | -0.451212 | | 5 2 | 1 1 | 17 | | 0.853317 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049595 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | -0.047520 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | -0.052408 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.062528 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.052119 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.053007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6470 % Double Excitation Contribution : 6.3530 % ||T1||/||T2|| : 3.8394 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 | | 0.903878 | | 5 2 | 1 1 | 17 | | 0.312660 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.091179 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.084335 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.051630 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.053514 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.051178 | | 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.052536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.193543 Printed all double excitations greater than 0.050410 ******************************************************************************* -------------------------- 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 0.3832130611 10.4277578394 2 0.8041577659 21.8822459331 3 0.8245780731 22.4379107594 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.892641363804387 @@ 6 2 -108.471696658996393 @@ 6 3 -108.451276351743999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8208 % Double Excitation Contribution (+/-): 0.2274 % / 0.9518 % ||T1||/||T2|| : 9.1543 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 | | 0.967845 | | 6 1 | 2 2 | 10 | | -0.216013 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026642 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045958 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5856 % Double Excitation Contribution (+/-): 0.2344 % / 1.1800 % ||T1||/||T2|| : 8.3488 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 | | 0.678998 | | 5 2 | 1 1 | 17 | | 0.679719 | | 6 1 | 2 2 | 10 | | 0.206270 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031091 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.034135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0923 % Double Excitation Contribution (+/-): 0.2426 % / 1.6651 % ||T1||/||T2|| : 7.1708 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 | | -0.672709 | | 5 2 | 1 1 | 17 | | 0.713328 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.034845 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.030213 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.033130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027624 ******************************************************************************* -------------------------- 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 0.4363913270 11.8748120662 2 0.8254269756 22.4610105697 3 0.8280210624 22.5315992625 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.839463097841147 @@ 7 2 -108.450427449310212 @@ 7 3 -108.447833362504525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4901 % Double Excitation Contribution : 5.5099 % ||T1||/||T2|| : 4.1412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.951833 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.082619 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.049009 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194412 Printed all double excitations greater than 0.046946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5296 % Double Excitation Contribution : 5.4704 % ||T1||/||T2|| : 4.1570 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 | | -0.451212 | | 5 3 | 1 1 | 20 | | 0.853317 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049595 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | -0.052408 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | -0.047520 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.052119 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.053007 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.062528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6470 % Double Excitation Contribution : 6.3530 % ||T1||/||T2|| : 3.8394 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 | | 0.903878 | | 5 3 | 1 1 | 20 | | 0.312660 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.084335 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.051630 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.091179 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.053514 | | 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.052536 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.051178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.193543 Printed all double excitations greater than 0.050410 ******************************************************************************* -------------------------- 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 0.3832130611 10.4277578394 2 0.8041577659 21.8822459331 3 0.8245780731 22.4379107594 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.892641363804387 @@ 7 2 -108.471696658996393 @@ 7 3 -108.451276351743999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8208 % Double Excitation Contribution (+/-): 0.2274 % / 0.9518 % ||T1||/||T2|| : 9.1543 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 | | 0.967845 | | 7 1 | 2 2 | 10 | | -0.216013 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025293 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045958 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5856 % Double Excitation Contribution (+/-): 0.2344 % / 1.1800 % ||T1||/||T2|| : 8.3488 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 | | 0.678998 | | 5 3 | 1 1 | 20 | | 0.679719 | | 7 1 | 2 2 | 10 | | 0.206270 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.034135 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0923 % Double Excitation Contribution (+/-): 0.2426 % / 1.6651 % ||T1||/||T2|| : 7.1708 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 | | -0.672709 | | 5 3 | 1 1 | 20 | | 0.713328 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.030213 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.034845 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.033130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027624 ******************************************************************************* -------------------------- 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 0.4971512729 13.5281742973 2 0.5103577120 13.8875397867 3 1.0426713024 28.3725294131 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.778703151991408 @@ 8 2 -108.765496712852794 @@ 8 3 -108.233183122533632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6228 % Double Excitation Contribution : 2.3772 % ||T1||/||T2|| : 6.4083 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 | | -0.681230 | | 7 2 | 1 1 | 7 | | 0.681230 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011506 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010846 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012573 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013113 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009645 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007414 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020187 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009645 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007414 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013322 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011758 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007698 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008519 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009722 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008519 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009722 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011758 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007698 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008053 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011506 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010846 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020187 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009645 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012573 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013113 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009645 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013322 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008053 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008196 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006885 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007242 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007219 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006735 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020143 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007071 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006776 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017022 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.006176 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.020143 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007071 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006776 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009965 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009733 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009064 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017022 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021062 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007246 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012143 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012143 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007949 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021062 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007246 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007949 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011111 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008196 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006885 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007242 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007219 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006735 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006776 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017022 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017022 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.006176 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.020143 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007071 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020143 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007071 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009965 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009733 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006776 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009064 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012143 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007949 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012143 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021062 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007246 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021062 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007246 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007949 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011111 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011506 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014932 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017771 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009645 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.006248 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012106 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.012933 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007257 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010696 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009645 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006303 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.015344 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010846 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008376 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008461 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.010255 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013322 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012710 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008202 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006775 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011017 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007369 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006454 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006808 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011506 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007257 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010696 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009645 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.012933 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010846 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014932 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017771 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009645 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.006248 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008461 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008376 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.010255 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013322 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012710 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008202 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006775 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011017 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007369 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006808 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.015344 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012106 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006303 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.006167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6061 % Double Excitation Contribution : 3.3939 % ||T1||/||T2|| : 5.3352 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 | | 0.680754 | | 7 2 | 1 1 | 7 | | 0.680755 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.061272 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.061272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1819 % Double Excitation Contribution : 7.8181 % ||T1||/||T2|| : 3.4338 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 | | 0.664103 | | 7 2 | 2 1 | 8 | | 0.664583 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.065549 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.065584 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.061314 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.070708 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.070670 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.061275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192023 Printed all double excitations greater than 0.055922 ******************************************************************************* -------------------------- 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 0.4591157573 12.4931752683 2 0.4918914138 13.3850462506 3 0.9739306950 26.5020023350 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.816738667604639 @@ 8 2 -108.783963011083443 @@ 8 3 -108.301923729905695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3905 % Double Excitation Contribution (+/-): 0.1063 % / 0.5033 % ||T1||/||T2|| : 12.7695 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 | | 0.681973 | | 7 2 | 1 1 | 7 | | 0.681973 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003803 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003788 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006177 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003776 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006316 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007933 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003776 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003724 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005508 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004466 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005508 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003270 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004466 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003724 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004153 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003803 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006131 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006316 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003780 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007933 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003324 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003788 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006177 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004153 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004134 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003339 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003556 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003750 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003373 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010217 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003562 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003664 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004772 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005116 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003300 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005199 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004789 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004539 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008434 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008707 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003340 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004851 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004688 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010185 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003543 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006107 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003852 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003874 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004450 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009070 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003608 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003536 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003915 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005168 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004134 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003339 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003556 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003750 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003373 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008434 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005116 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003300 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010217 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003562 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005199 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004789 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003664 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004539 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004772 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004688 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006107 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003536 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008707 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004450 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009070 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003608 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003852 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003874 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010185 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003543 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003915 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003340 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004851 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005168 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004395 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005863 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003235 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009170 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006378 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003453 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003449 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.005948 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003595 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004979 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004927 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007391 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003358 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005342 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004097 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003770 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005124 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006615 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003768 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006390 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003591 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004084 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003353 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005459 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003819 | | 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003232 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003435 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004395 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005863 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003235 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006131 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003595 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003780 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004979 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003324 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004927 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003449 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.005948 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003358 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005342 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009170 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006378 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003770 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004097 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005124 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006615 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003768 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006390 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003591 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004084 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003353 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005459 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003819 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003435 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007391 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003270 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003453 | | 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.003123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0100 % Double Excitation Contribution (+/-): 0.1315 % / 0.8585 % ||T1||/||T2|| : 10.0007 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 | | 0.685657 | | 7 2 | 1 1 | 7 | | -0.685658 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.031104 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.031104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0288 % Double Excitation Contribution (+/-): 0.7177 % / 93.2535 % ||T1||/||T2|| : 0.2533 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 | | 0.191320 | | 8 1 | 1 2 | 4 | | -0.139279 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.652216 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.652201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.049107 Printed all double excitations greater than 0.193877 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 : -109.2758544248877257 Iter. 1: Coupled cluster CC3 energy : -109.2904773468446535 Iter. 2: Coupled cluster CC3 energy : -109.2899400896088480 Iter. 3: Coupled cluster CC3 energy : -109.2903183106390514 Iter. 4: Coupled cluster CC3 energy : -109.2903328872009041 Iter. 5: Coupled cluster CC3 energy : -109.2903339583727700 Iter. 6: Coupled cluster CC3 energy : -109.2903349796239354 Iter. 7: Coupled cluster CC3 energy : -109.2903354222351169 Iter. 8: Coupled cluster CC3 energy : -109.2903354680295536 Iter. 9: Coupled cluster CC3 energy : -109.2903354781856535 Iter. 10: Coupled cluster CC3 energy : -109.2903354816114785 CC3 energy converged to within 0.10D-07 is -109.290335481611 Final 2-norm of the CC vector function: 9.26693913D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9270792055 Total RSTAR energy: -109.2758544249 Total CC3 energy: -109.2903354816 +--------------------------------------------+ ! 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= 0.828474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6962342305 18.9454971467 2 0.7760469713 21.1173123021 3 0.8235498008 22.4099300468 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.594101251096433 @@ 1 2 -108.514288510273644 @@ 1 3 -108.466785680768297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4737 % Double Excitation Contribution : 7.5263 % ||T1||/||T2|| : 3.5052 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 | | 0.948967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063396 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056733 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056733 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.104018 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.104018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192326 Printed all double excitations greater than 0.054868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5533 % Double Excitation Contribution : 6.4467 % ||T1||/||T2|| : 3.8094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.624979 | | 2 2 | 1 1 | 27 | | 0.310347 | | 3 3 | 1 1 | 34 | | 0.310347 | | 5 5 | 1 1 | 41 | | -0.585200 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.065661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.193446 Printed all double excitations greater than 0.050781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9357 % Double Excitation Contribution : 13.0643 % ||T1||/||T2|| : 2.5796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.636393 | | 5 5 | 1 1 | 41 | | 0.676538 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.123150 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.123150 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.093738 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.093738 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.079516 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.079516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.186479 Printed all double excitations greater than 0.072289 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= 0.823550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696230 18.945393 2 0.776051 21.117421 3 0.823559 22.410172 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.466776777060602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4741 % Double Excitation Contribution : 7.5259 % ||T1||/||T2|| : 3.5053 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 | | 0.948966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063394 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056732 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056732 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.104015 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.104015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192327 Printed all double excitations greater than 0.054867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5535 % Double Excitation Contribution : 6.4465 % ||T1||/||T2|| : 3.8095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.625008 | | 2 2 | 1 1 | 27 | | 0.310349 | | 3 3 | 1 1 | 34 | | 0.310349 | | 5 5 | 1 1 | 41 | | -0.585165 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.065661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.193446 Printed all double excitations greater than 0.050780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9423 % Double Excitation Contribution : 13.0577 % ||T1||/||T2|| : 2.5804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.636391 | | 5 5 | 1 1 | 41 | | 0.676588 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.123107 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.123107 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.093705 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.093705 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.079496 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.079496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.186486 Printed all double excitations greater than 0.072271 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= 0.776051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696267 18.946380 2 0.776116 21.119188 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.514219593588834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5099 % Double Excitation Contribution : 7.4901 % ||T1||/||T2|| : 3.5144 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 | | 0.949158 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063130 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056575 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056575 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.103687 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.103687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192364 Printed all double excitations greater than 0.054736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5772 % Double Excitation Contribution : 6.4228 % ||T1||/||T2|| : 3.8170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.625164 | | 2 2 | 1 1 | 27 | | 0.310195 | | 3 3 | 1 1 | 34 | | 0.310195 | | 5 5 | 1 1 | 41 | | -0.585313 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.065564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.193471 Printed all double excitations greater than 0.050687 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696321 18.947860 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.594014413725958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5654 % Double Excitation Contribution : 7.4346 % ||T1||/||T2|| : 3.5285 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 | | 0.949455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062767 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056324 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056324 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.103211 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.103211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192422 Printed all double excitations greater than 0.054533 -------------------------- 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= 0.803642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6401523174 17.4194306603 2 0.7322178297 19.9246606885 3 0.7985713829 21.7302327190 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.650183164261293 @@ 1 2 -108.558117651942524 @@ 1 3 -108.491764098716871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3361 % Double Excitation Contribution (+/-): 0.4108 % / 1.2531 % ||T1||/||T2|| : 7.6876 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 | | 0.940386 | | 5 5 | 1 1 | 41 | | 0.218774 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045229 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3916 % Double Excitation Contribution (+/-): 0.2583 % / 1.3501 % ||T1||/||T2|| : 7.8214 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 | | 0.217097 | | 1 1 | 2 2 | 15 | | 0.717371 | | 5 5 | 1 1 | 41 | | -0.638478 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025446 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6654 % Double Excitation Contribution (+/-): 0.3691 % / 0.9655 % ||T1||/||T2|| : 8.5981 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 | | 0.679964 | | 3 3 | 1 1 | 34 | | 0.679964 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030735 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.024191 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.024191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023105 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= 0.798571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640145 17.419230 2 0.732212 19.924514 3 0.798576 21.730353 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.491759682763202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3360 % Double Excitation Contribution (+/-): 0.4108 % / 1.2532 % ||T1||/||T2|| : 7.6875 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 | | 0.940403 | | 5 5 | 1 1 | 41 | | 0.218732 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045231 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3917 % Double Excitation Contribution (+/-): 0.2583 % / 1.3500 % ||T1||/||T2|| : 7.8216 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 | | 0.217034 | | 1 1 | 2 2 | 15 | | 0.717375 | | 5 5 | 1 1 | 41 | | -0.638493 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025446 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6654 % Double Excitation Contribution (+/-): 0.3691 % / 0.9655 % ||T1||/||T2|| : 8.5981 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 | | 0.679964 | | 3 3 | 1 1 | 34 | | 0.679964 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030735 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.024191 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.024191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023105 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= 0.732212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640198 17.420676 2 0.732263 19.925881 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.558072804585578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3442 % Double Excitation Contribution (+/-): 0.4086 % / 1.2472 % ||T1||/||T2|| : 7.7067 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 | | 0.940526 | | 5 5 | 1 1 | 41 | | 0.218509 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045087 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3999 % Double Excitation Contribution (+/-): 0.2570 % / 1.3431 % ||T1||/||T2|| : 7.8420 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 | | 0.216924 | | 1 1 | 2 2 | 15 | | 0.717369 | | 5 5 | 1 1 | 41 | | -0.638598 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025347 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025299 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640267 17.422544 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.650068758791988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3553 % Double Excitation Contribution (+/-): 0.4059 % / 1.2389 % ||T1||/||T2|| : 7.7331 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 | | 0.940638 | | 5 5 | 1 1 | 41 | | 0.218324 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.044883 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.044883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025649 ******************************************************************************* -------------------------- 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= 0.768580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5493253504 14.9479031668 2 0.7481382758 20.3578780648 3 0.7613430555 20.7171983992 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.741010131181014 @@ 2 2 -108.542197205816905 @@ 2 3 -108.528992426095257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5983 % Double Excitation Contribution : 12.4017 % ||T1||/||T2|| : 2.6577 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 | | 0.917868 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.224702 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070487 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136343 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.092662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.187188 Printed all double excitations greater than 0.070432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7166 % Double Excitation Contribution : 7.2834 % ||T1||/||T2|| : 3.5679 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 | | 0.952813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083992 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.092067 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192579 Printed all double excitations greater than 0.053976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9500 % Double Excitation Contribution : 5.0500 % ||T1||/||T2|| : 4.3361 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 | | 0.966283 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081515 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058008 | | 2 5 1 5 | 6 4 2 1 | 13 44 | 1647 | -0.046671 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057175 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194885 Printed all double excitations greater than 0.044945 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= 0.761343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549341 14.948318 2 0.748144 20.358032 3 0.761360 20.717663 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.528975347516777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6050 % Double Excitation Contribution : 12.3950 % ||T1||/||T2|| : 2.6585 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 | | 0.917906 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.224633 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070475 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136293 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.092639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.187195 Printed all double excitations greater than 0.070413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7207 % Double Excitation Contribution : 7.2793 % ||T1||/||T2|| : 3.5690 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 | | 0.952811 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083956 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.092029 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9498 % Double Excitation Contribution : 5.0502 % ||T1||/||T2|| : 4.3360 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 | | 0.966261 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081512 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058007 | | 2 5 1 5 | 6 4 2 1 | 13 44 | 1647 | -0.046678 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057180 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044945 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= 0.748144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549362 14.948896 2 0.748153 20.358284 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.542182277927466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6236 % Double Excitation Contribution : 12.3764 % ||T1||/||T2|| : 2.6608 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 | | 0.918010 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.224415 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070447 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136142 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.092547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.187215 Printed all double excitations greater than 0.070360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7294 % Double Excitation Contribution : 7.2706 % ||T1||/||T2|| : 3.5713 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 | | 0.952858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083892 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.091965 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192592 Printed all double excitations greater than 0.053928 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549708 14.958310 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549707 14.958297 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.740628148302164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8628 % Double Excitation Contribution : 12.1372 % ||T1||/||T2|| : 2.6906 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 | | 0.919338 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.221655 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070018 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.134362 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.091257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.187470 Printed all double excitations greater than 0.069677 ******************************************************************************* -------------------------- 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= 0.758653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4582463527 12.4695175655 2 0.7222331257 19.6529630730 3 0.7533173943 20.4988090470 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.832089128935024 @@ 2 2 -108.568102355894396 @@ 2 3 -108.537018087359954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0670 % Double Excitation Contribution (+/-): 0.2798 % / 1.6532 % ||T1||/||T2|| : 7.1227 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 | | 0.962694 | | 6 5 | 2 1 | 32 | | -0.216748 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036564 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.034152 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.069208 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028612 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032060 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.033539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3515 % Double Excitation Contribution (+/-): 0.3727 % / 1.2758 % ||T1||/||T2|| : 7.7241 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 | | 0.612242 | | 2 1 | 1 2 | 8 | | 0.767411 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028732 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027031 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040134 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9210 % Double Excitation Contribution (+/-): 0.3202 % / 1.7588 % ||T1||/||T2|| : 6.8630 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 | | 0.778695 | | 2 1 | 1 2 | 8 | | -0.598192 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.035707 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039232 | | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.029458 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.031621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028837 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= 0.753317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458240 12.469348 2 0.722228 19.652826 3 0.753317 20.498786 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.537018921208656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0670 % Double Excitation Contribution (+/-): 0.2798 % / 1.6532 % ||T1||/||T2|| : 7.1227 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 | | 0.962694 | | 6 5 | 2 1 | 32 | | -0.216747 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036564 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.034152 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.069208 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028612 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032060 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.033539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3513 % Double Excitation Contribution (+/-): 0.3727 % / 1.2761 % ||T1||/||T2|| : 7.7235 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 | | 0.612023 | | 2 1 | 1 2 | 8 | | 0.767584 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028733 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027026 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040141 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.3202 % / 1.7586 % ||T1||/||T2|| : 6.8634 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 | | 0.778829 | | 2 1 | 1 2 | 8 | | -0.598019 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.035705 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039231 | | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.029454 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.031613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028836 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= 0.722228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458278 12.470386 2 0.722276 19.654122 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.568059752671118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0724 % Double Excitation Contribution (+/-): 0.2790 % / 1.6486 % ||T1||/||T2|| : 7.1329 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 | | 0.962729 | | 6 5 | 2 1 | 32 | | -0.216716 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036490 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.034062 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.069057 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028583 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032004 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.033480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3562 % Double Excitation Contribution (+/-): 0.3716 % / 1.2722 % ||T1||/||T2|| : 7.7354 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 | | 0.611907 | | 2 1 | 1 2 | 8 | | 0.767714 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028678 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.026959 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040064 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025642 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458531 12.477255 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458531 12.477261 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.831804546461825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1098 % Double Excitation Contribution (+/-): 0.2745 % / 1.6157 % ||T1||/||T2|| : 7.2045 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 | | 0.962971 | | 6 5 | 2 1 | 32 | | -0.216467 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036041 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.033591 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.067991 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028343 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031617 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.032920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027497 ******************************************************************************* -------------------------- 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= 0.768580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5493253504 14.9479031668 2 0.7481382758 20.3578780648 3 0.7613430555 20.7171983992 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.741010131181014 @@ 3 2 -108.542197205816905 @@ 3 3 -108.528992426095257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5983 % Double Excitation Contribution : 12.4017 % ||T1||/||T2|| : 2.6577 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 | | 0.917868 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136343 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.224702 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070487 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.092662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.187188 Printed all double excitations greater than 0.070432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7166 % Double Excitation Contribution : 7.2834 % ||T1||/||T2|| : 3.5679 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 | | 0.952813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083992 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.096679 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.092067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192579 Printed all double excitations greater than 0.053976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9500 % Double Excitation Contribution : 5.0500 % ||T1||/||T2|| : 4.3361 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 | | 0.966283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081515 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058008 | | 1 5 3 5 | 3 4 1 1 | 20 44 | 1654 | -0.046671 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057175 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194885 Printed all double excitations greater than 0.044945 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= 0.761343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549341 14.948318 2 0.748144 20.358032 3 0.761360 20.717663 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.528975347516777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6050 % Double Excitation Contribution : 12.3950 % ||T1||/||T2|| : 2.6585 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 | | 0.917906 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136293 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.224633 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070475 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.092639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.187195 Printed all double excitations greater than 0.070413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7207 % Double Excitation Contribution : 7.2793 % ||T1||/||T2|| : 3.5690 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 | | 0.952811 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083956 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.096645 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.092029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9498 % Double Excitation Contribution : 5.0502 % ||T1||/||T2|| : 4.3360 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 | | 0.966261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081512 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058007 | | 1 5 3 5 | 3 4 1 1 | 20 44 | 1654 | -0.046678 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057180 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044945 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= 0.748144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549362 14.948896 2 0.748153 20.358284 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.542182277927481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6236 % Double Excitation Contribution : 12.3764 % ||T1||/||T2|| : 2.6608 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 | | 0.918010 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136142 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.224415 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070447 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.092547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.187215 Printed all double excitations greater than 0.070360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7294 % Double Excitation Contribution : 7.2706 % ||T1||/||T2|| : 3.5713 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 | | 0.952858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083892 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.096579 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.091965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192592 Printed all double excitations greater than 0.053928 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549708 14.958310 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549707 14.958297 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.740628148302164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8628 % Double Excitation Contribution : 12.1372 % ||T1||/||T2|| : 2.6906 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 | | 0.919338 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.134362 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.221655 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070018 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.091257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.187470 Printed all double excitations greater than 0.069677 ******************************************************************************* -------------------------- 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= 0.758653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4582463527 12.4695175655 2 0.7222331257 19.6529630730 3 0.7533173943 20.4988090470 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.832089128935024 @@ 3 2 -108.568102355894410 @@ 3 3 -108.537018087359954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0670 % Double Excitation Contribution (+/-): 0.2798 % / 1.6532 % ||T1||/||T2|| : 7.1227 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 | | 0.962694 | | 7 5 | 2 1 | 32 | | -0.216748 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.069208 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028612 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036564 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032060 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.034152 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3515 % Double Excitation Contribution (+/-): 0.3727 % / 1.2758 % ||T1||/||T2|| : 7.7241 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 | | 0.612242 | | 3 1 | 1 2 | 8 | | 0.767411 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028732 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027031 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.036584 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9210 % Double Excitation Contribution (+/-): 0.3202 % / 1.7588 % ||T1||/||T2|| : 6.8630 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 | | 0.778695 | | 3 1 | 1 2 | 8 | | -0.598192 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.035707 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039232 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.029458 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.031621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028837 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= 0.753317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458240 12.469348 2 0.722228 19.652826 3 0.753317 20.498786 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.537018921208656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0670 % Double Excitation Contribution (+/-): 0.2798 % / 1.6532 % ||T1||/||T2|| : 7.1227 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 | | 0.962694 | | 7 5 | 2 1 | 32 | | -0.216747 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.069208 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028612 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036564 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032060 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.034152 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3513 % Double Excitation Contribution (+/-): 0.3727 % / 1.2761 % ||T1||/||T2|| : 7.7235 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 | | 0.612023 | | 3 1 | 1 2 | 8 | | 0.767584 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028733 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027026 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.036593 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.3202 % / 1.7586 % ||T1||/||T2|| : 6.8634 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 | | 0.778829 | | 3 1 | 1 2 | 8 | | -0.598019 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.035705 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039231 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.029454 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.031613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028836 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= 0.722228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458278 12.470386 2 0.722276 19.654122 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.568059752671118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0724 % Double Excitation Contribution (+/-): 0.2790 % / 1.6486 % ||T1||/||T2|| : 7.1329 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 | | 0.962729 | | 7 5 | 2 1 | 32 | | -0.216716 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.069057 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028583 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036490 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032004 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.034062 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3562 % Double Excitation Contribution (+/-): 0.3716 % / 1.2722 % ||T1||/||T2|| : 7.7354 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 | | 0.611907 | | 3 1 | 1 2 | 8 | | 0.767714 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028678 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.026959 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.036519 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025642 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458531 12.477255 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458531 12.477261 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.831804546461825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1098 % Double Excitation Contribution (+/-): 0.2745 % / 1.6157 % ||T1||/||T2|| : 7.2045 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 | | 0.962971 | | 7 5 | 2 1 | 32 | | -0.216467 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.067991 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028343 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036041 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031617 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.033591 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.032920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027497 ******************************************************************************* -------------------------- 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= 0.952679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8266142999 22.4933193074 2 0.8308739597 22.6092305473 3 0.8476904386 23.0668302154 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.463721181733035 @@ 4 2 -108.459461521917547 @@ 4 3 -108.442645043027071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9867 % Double Excitation Contribution : 6.0133 % ||T1||/||T2|| : 3.9535 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 | | 0.684484 | | 3 2 | 1 1 | 7 | | 0.684484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 | | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011482 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011482 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017125 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014644 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010946 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014184 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023538 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013546 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034366 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015063 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014184 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014644 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017125 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010946 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017321 | | 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025890 | | 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011441 | | 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011441 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017321 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041872 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010077 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023538 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034366 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013546 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.015063 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041872 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010077 | | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.012912 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010783 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010695 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046845 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009811 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045896 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028750 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027339 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012465 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009895 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030200 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012905 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012421 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010316 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028750 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027339 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010783 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012465 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030200 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012905 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012421 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010316 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009811 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010695 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045896 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009895 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046845 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.046587 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.013640 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.013640 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018330 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014509 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012926 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035945 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.016043 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018330 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014509 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010718 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012926 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035945 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.016043 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010718 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012724 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012724 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035993 | | 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028276 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035375 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018892 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014480 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010583 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047609 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023286 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028457 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023491 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012837 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035993 | | 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028276 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014480 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028457 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023491 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047609 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023286 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010583 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035375 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018892 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.193893 Printed all double excitations greater than 0.009809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5650 % Double Excitation Contribution : 5.4350 % ||T1||/||T2|| : 4.1713 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 | | -0.686653 | | 3 2 | 1 1 | 7 | | 0.686653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012022 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012022 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017737 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013553 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011212 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017737 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.011212 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.025756 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.014322 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039329 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015741 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017737 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.011212 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013553 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017737 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011212 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.018312 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.018312 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.018312 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.018312 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.042296 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010342 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.025756 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039329 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.014322 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.015741 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.042296 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010342 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.011062 | | 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009693 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009786 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011062 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.042105 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009783 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.011062 | | 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009693 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009721 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.042105 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.027908 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027827 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009693 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012538 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.010144 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030396 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012587 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012724 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010595 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.027908 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.027827 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009693 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009721 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009786 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012538 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030396 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.012587 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012724 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010595 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009783 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011062 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.042105 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.010144 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.042105 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010595 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010595 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.017501 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014286 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014298 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009388 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.041219 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.017213 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.017501 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.014286 | | 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009498 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010483 | | 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009511 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009498 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014298 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009388 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.041219 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.017213 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010483 | | 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009511 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009498 | | 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009498 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013561 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013561 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.027166 | | 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.017178 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035146 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017818 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.016892 | | 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012537 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010486 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.040053 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017818 | | 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009722 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.027166 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.022085 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010677 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.027166 | | 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.017178 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.016892 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.027166 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.022085 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.040053 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017818 | | 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012537 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010486 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.035146 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017818 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010677 | | 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.194489 Printed all double excitations greater than 0.009325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1820 % Double Excitation Contribution : 98.8180 % ||T1||/||T2|| : 0.1094 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 | | 0.034100 | | 3 2 | 1 1 | 7 | | 0.034100 | | 4 1 | 1 2 | 4 | | -0.090008 | | 8 5 | 1 1 | 21 | | 0.033771 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.430011 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.842207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.021744 Printed all double excitations greater than 0.198815 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= 0.847690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826918 22.501590 2 0.831182 22.617600 3 0.850842 23.152582 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= 0.850842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826911 22.501387 2 0.831174 22.617392 3 0.850751 23.150103 Converged root to diff. 0.000091 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.439584808738473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0841 % Double Excitation Contribution : 5.9159 % ||T1||/||T2|| : 3.9879 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 | | 0.684843 | | 3 2 | 1 1 | 7 | | 0.684843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 | | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011470 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011470 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017106 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014577 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010940 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014171 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023487 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013530 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034120 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.014986 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014171 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014577 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017106 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010940 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017303 | | 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025753 | | 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011401 | | 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011401 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017303 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041559 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010020 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023487 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034120 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013530 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.014986 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041559 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010020 | | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.010561 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010783 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010686 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046684 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009816 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045747 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028641 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027216 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012462 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009880 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030096 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012899 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012397 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010303 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028641 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027216 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010783 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012462 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030096 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012899 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012397 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010303 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009816 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010686 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045747 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009880 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046684 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041324 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.012525 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.012525 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018194 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014460 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012919 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035708 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.015961 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018194 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014460 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010712 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012919 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035708 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.015961 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010712 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012736 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012736 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035802 | | 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028233 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035264 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018899 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014446 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010520 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047483 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023283 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028113 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023420 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012828 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035802 | | 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028233 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014446 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028113 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023420 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047483 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023283 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010520 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035264 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018899 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.193994 Printed all double excitations greater than 0.009729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6102 % Double Excitation Contribution : 5.3898 % ||T1||/||T2|| : 4.1897 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 | | -0.686817 | | 3 2 | 1 1 | 7 | | 0.686817 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012023 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012023 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017715 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013487 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011203 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017715 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.011203 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.025704 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.014306 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.038984 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015644 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017715 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.011203 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013487 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017715 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011203 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.018292 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.018292 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.018292 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.018292 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.041983 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010289 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.025704 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.038984 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.014306 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.015644 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041983 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010289 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.011051 | | 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009672 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009779 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011051 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.041943 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009784 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.011051 | | 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009672 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009726 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041943 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.027790 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027703 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009672 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012531 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.010125 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030283 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012575 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012695 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010579 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.027790 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.027703 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009672 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009726 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009779 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012531 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030283 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.012575 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012695 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010579 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009784 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011051 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.041943 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.010125 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.041943 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010579 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010579 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.017392 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014248 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014274 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009381 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.040829 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.017100 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.017392 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.014248 | | 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009493 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010474 | | 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009500 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009493 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014274 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009381 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.040829 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.017100 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010474 | | 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009500 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009493 | | 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009493 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013567 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013567 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.026891 | | 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.017122 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035038 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017809 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.016756 | | 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012507 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010441 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.039897 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017809 | | 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009714 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.026891 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.021981 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010660 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.026891 | | 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.017122 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.016756 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.026891 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.021981 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.039897 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017809 | | 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012507 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010441 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.035038 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017809 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010660 | | 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.194536 Printed all double excitations greater than 0.009286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1590 % Double Excitation Contribution : 98.8410 % ||T1||/||T2|| : 0.1083 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 | | 0.030682 | | 3 2 | 1 1 | 7 | | 0.030682 | | 4 1 | 1 2 | 4 | | -0.091036 | | 8 5 | 1 1 | 21 | | 0.034159 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.432987 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.840599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.021531 Printed all double excitations greater than 0.198838 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= 0.831174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826965 22.502853 2 0.831229 22.618889 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.459106565708382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0893 % Double Excitation Contribution : 5.9107 % ||T1||/||T2|| : 3.9898 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 | | 0.684861 | | 3 2 | 1 1 | 7 | | 0.684861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 | | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011475 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011475 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017101 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014568 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010936 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014168 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023472 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013524 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034096 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.014979 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014168 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014568 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017101 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010936 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017294 | | 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025730 | | 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011390 | | 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011390 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017294 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041536 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010021 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023472 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034096 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013524 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.014979 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041536 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010021 | | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.010562 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010782 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010684 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046656 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009817 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045716 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028623 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027195 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012462 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009877 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030079 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012894 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012393 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010300 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028623 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027195 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010782 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012462 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030079 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012894 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012393 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010300 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009817 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010684 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045716 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009877 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046656 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041291 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.012526 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.012526 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018187 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014458 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012909 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035684 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.015955 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018187 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014458 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010710 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012909 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035684 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.015955 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010710 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012740 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012740 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035784 | | 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028224 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035251 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018899 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014439 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010515 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047464 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023281 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028101 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023417 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012825 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035784 | | 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028224 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014439 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028101 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023417 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047464 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023281 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010515 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035251 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018899 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.193999 Printed all double excitations greater than 0.009725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6156 % Double Excitation Contribution : 5.3844 % ||T1||/||T2|| : 4.1919 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 | | -0.686836 | | 3 2 | 1 1 | 7 | | 0.686836 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012029 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012029 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017711 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013476 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011199 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017711 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.011199 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.025689 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.014301 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.038951 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015638 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017711 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.011199 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013476 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017711 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011199 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.018283 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.018283 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.018283 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.018283 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.041958 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010291 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.025689 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.038951 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.014301 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.015638 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041958 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010291 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.011048 | | 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009669 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009777 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011048 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.041912 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009785 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.011048 | | 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009669 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009726 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041912 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.027770 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027681 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009669 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012531 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.010123 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030264 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012570 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012691 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010576 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.027770 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.027681 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009669 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009726 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009777 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012531 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030264 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.012570 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012691 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010576 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009785 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011048 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.041912 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.010123 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.041912 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010576 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010576 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.017384 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014246 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014263 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009375 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.040794 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.017094 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.017384 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.014246 | | 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009491 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010472 | | 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009497 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009491 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014263 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009375 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.040794 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.017094 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010472 | | 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009497 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009491 | | 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009491 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013571 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013571 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.026870 | | 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.017115 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035021 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017807 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.016747 | | 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012508 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010436 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.039878 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017807 | | 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009712 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.026870 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.021972 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010658 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.026870 | | 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.017115 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.016747 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.026870 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.021972 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.039878 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017807 | | 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012508 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010436 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.035021 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017807 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010658 | | 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.194541 Printed all double excitations greater than 0.009282 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826975 22.503122 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.463360935311698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0893 % Double Excitation Contribution : 5.9107 % ||T1||/||T2|| : 3.9898 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 | | 0.684861 | | 3 2 | 1 1 | 7 | | 0.684861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 | | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011475 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011475 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017101 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014568 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010936 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014168 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023472 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013524 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034096 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.014979 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014168 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014568 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017101 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010936 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017294 | | 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025730 | | 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011390 | | 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011390 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017294 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041536 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010021 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023472 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034096 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013524 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.014979 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041536 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010021 | | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.010562 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010782 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010684 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046656 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009817 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045716 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028623 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027195 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012462 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009877 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030079 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012894 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012393 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010300 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028623 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027195 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010782 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012462 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030079 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012894 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012393 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010300 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009817 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010684 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045716 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009877 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046656 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041291 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.012526 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.012526 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018187 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014458 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012909 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035684 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.015955 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018187 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014458 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010710 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012909 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035684 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.015955 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010710 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012740 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012740 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035784 | | 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028224 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035251 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018899 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014439 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010515 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047464 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023281 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028101 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023417 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012825 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035784 | | 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028224 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014439 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028101 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023417 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047464 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023281 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010515 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035251 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018899 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.193999 Printed all double excitations greater than 0.009725 ******************************************************************************* -------------------------- 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= 0.929339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8146675291 22.1682311365 2 0.8218670892 22.3641411324 3 0.8317272323 22.6324492747 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.475667952556876 @@ 4 2 -108.468468392459641 @@ 4 3 -108.458608249361021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5006 % Double Excitation Contribution (+/-): 0.2314 % / 1.2680 % ||T1||/||T2|| : 8.1052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.700456 | | 3 2 | 1 1 | 7 | | 0.700456 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005769 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005769 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007159 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006333 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005161 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009016 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005676 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005424 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012060 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006982 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017891 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007400 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005161 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009016 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005676 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006333 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007159 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009441 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009911 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009441 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014515 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.022053 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005147 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005424 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012060 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017891 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006982 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007400 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014515 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.022053 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005147 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005290 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005703 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005738 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018997 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005100 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005473 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018550 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007270 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014802 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011745 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014180 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004905 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004917 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006475 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006792 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005070 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010228 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015619 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005223 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006684 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006398 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005315 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007270 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014802 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011745 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014180 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004905 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005473 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005290 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004917 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006475 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010228 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015619 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005223 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006684 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006398 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005315 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005100 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005703 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005738 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018550 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005070 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018997 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006792 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009980 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007264 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007136 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019497 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008224 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009980 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007264 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005975 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007136 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019497 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008224 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005975 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006596 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006596 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020803 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009928 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010494 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011789 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005469 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009699 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008649 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005894 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.023098 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009287 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006063 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020803 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010494 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009699 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009928 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.023098 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009287 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008649 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005894 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011789 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005469 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.004898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5361 % Double Excitation Contribution (+/-): 0.7609 % / 97.7029 % ||T1||/||T2|| : 0.1249 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 | | 0.087505 | | 3 2 | 1 1 | 7 | | -0.087505 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.420591 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.835063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.024788 Printed all double excitations greater than 0.198458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1758 % Double Excitation Contribution (+/-): 0.2565 % / 1.5677 % ||T1||/||T2|| : 7.3361 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 | | -0.699659 | | 3 2 | 1 1 | 7 | | 0.699659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008209 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.006061 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.006061 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007431 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006729 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007431 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006157 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.013274 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007303 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019179 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007948 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007431 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006729 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007431 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.014124 | | 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.006123 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.006123 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006574 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.016986 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.022575 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006157 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.013274 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019179 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.007303 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.007948 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.016986 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.022575 | | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.012693 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005660 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005745 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005660 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005845 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.021378 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005660 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005543 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020420 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007170 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.015054 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011466 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014089 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006409 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007885 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010036 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015644 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006648 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006504 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.007170 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.015054 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.011466 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014089 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005543 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005745 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.006409 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.010036 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.015644 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006648 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006504 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005660 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005845 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020420 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.021378 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.007885 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.025631 | | 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.007963 | | 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.007963 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009748 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007445 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.006800 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019888 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.008580 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.009748 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.007445 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.006112 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006800 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019888 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008580 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.006112 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006805 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006805 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.024508 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.011837 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.016078 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011850 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005781 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.008559 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006780 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.006092 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.026158 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.011639 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.007023 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.024508 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.016078 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.008559 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.011837 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.026158 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.011639 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.006780 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.006092 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.011850 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005781 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.007023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.005403 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= 0.831727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.814932 22.175423 2 0.824858 22.445517 3 0.832017 22.640343 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= 0.832017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.814931 22.175413 2 0.824849 22.445283 3 0.832017 22.640332 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.458318556129186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5134 % Double Excitation Contribution (+/-): 0.2296 % / 1.2571 % ||T1||/||T2|| : 8.1404 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 | | 0.700501 | | 3 2 | 1 1 | 7 | | 0.700501 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005768 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005768 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007151 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006292 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005154 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009005 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005670 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005415 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012042 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006976 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017746 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007358 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005154 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009005 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005670 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006292 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007151 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009424 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009896 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009424 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014372 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021899 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005112 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005415 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012042 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017746 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006976 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007358 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014372 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.021899 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005112 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005285 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005697 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005735 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018926 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005101 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005475 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018475 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007248 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014741 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011688 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014127 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004895 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004915 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006471 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006781 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005060 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010184 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015570 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005210 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006676 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006385 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005308 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007248 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014741 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011688 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014127 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004895 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005475 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005285 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004915 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006471 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010184 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015570 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005210 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006676 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006385 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005308 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005101 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005697 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005735 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018475 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005060 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018926 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006781 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009931 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007248 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007129 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019343 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008178 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009931 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007248 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005971 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007129 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019343 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008178 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005971 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006597 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006597 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020553 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009883 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010431 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011779 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005472 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009635 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008590 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005877 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022997 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009280 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006049 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020553 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010431 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009635 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009883 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022997 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009280 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008590 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005877 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011779 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005472 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.004877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6209 % Double Excitation Contribution (+/-): 0.7540 % / 96.6251 % ||T1||/||T2|| : 0.1641 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 | | 0.114309 | | 3 2 | 1 1 | 7 | | -0.114309 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.420902 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.828864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.032379 Printed all double excitations greater than 0.197362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1249 % Double Excitation Contribution (+/-): 0.2550 % / 1.6201 % ||T1||/||T2|| : 7.2339 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 | | -0.699478 | | 3 2 | 1 1 | 7 | | 0.699478 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.033762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027387 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= 0.824849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.814940 22.175646 2 0.825061 22.451045 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= 0.825061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.814940 22.175639 2 0.825055 22.450879 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.465280840629219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5134 % Double Excitation Contribution (+/-): 0.2296 % / 1.2571 % ||T1||/||T2|| : 8.1404 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 | | 0.700501 | | 3 2 | 1 1 | 7 | | 0.700501 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005768 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005768 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007151 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006292 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005154 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009005 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005670 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005415 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012042 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006976 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017746 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007358 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005154 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009005 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005670 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006292 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007151 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009424 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009896 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009424 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014372 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021899 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005112 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005415 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012042 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017746 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006976 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007358 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014372 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.021899 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005112 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005285 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005697 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005735 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018926 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005101 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005475 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018475 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007248 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014741 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011688 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014127 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004895 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004915 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006471 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006781 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005060 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010184 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015570 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005210 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006676 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006385 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005308 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007248 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014741 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011688 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014127 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004895 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005475 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005285 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004915 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006471 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010184 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015570 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005210 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006676 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006385 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005308 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005101 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005697 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005735 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018475 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005060 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018926 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006781 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009931 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007248 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007129 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019343 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008178 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009931 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007248 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005971 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007129 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019343 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008178 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005971 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006597 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006597 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020553 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009883 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010431 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011779 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005472 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009635 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008590 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005877 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022997 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009280 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006049 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020553 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010431 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009635 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009883 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022997 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009280 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008590 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005877 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011779 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005472 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.004877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7396 % Double Excitation Contribution (+/-): 0.7533 % / 96.5071 % ||T1||/||T2|| : 0.1678 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 | | 0.116869 | | 3 2 | 1 1 | 7 | | -0.116869 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.420804 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.828253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.033103 Printed all double excitations greater than 0.197241 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.814940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.814975 22.176605 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.475360223023912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5149 % Double Excitation Contribution (+/-): 0.2293 % / 1.2558 % ||T1||/||T2|| : 8.1445 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 | | 0.700506 | | 3 2 | 1 1 | 7 | | 0.700506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005771 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005771 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007150 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006283 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005154 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009003 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005668 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005412 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012033 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006973 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017732 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007356 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005154 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009003 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005668 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006283 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007150 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009418 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009888 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009418 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014363 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021889 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005112 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005412 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012033 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017732 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006973 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007356 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014363 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.021889 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005112 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005283 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005696 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005735 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018909 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005101 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005477 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018460 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007243 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014731 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011677 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014115 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004893 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004915 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006471 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006781 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005059 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010175 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015560 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005206 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006674 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006383 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005306 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007243 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014731 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011677 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014115 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004893 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005477 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005283 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004915 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006471 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010175 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015560 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005206 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006674 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006383 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005306 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005101 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005696 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005735 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018460 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005059 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018909 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006781 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009928 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007247 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007123 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019330 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008177 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009928 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007247 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005970 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007123 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019330 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008177 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005970 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006599 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006599 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020535 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009879 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010425 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011777 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005473 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009631 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008590 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005875 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022986 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009278 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006048 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020535 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010425 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009631 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009879 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022986 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009278 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008590 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005875 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011777 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005473 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.004875 ******************************************************************************* -------------------------- 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= 0.724810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5053632881 13.7516345974 2 0.6559011302 17.8479776580 3 0.7201069949 19.5951081115 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.784972193536348 @@ 5 2 -108.634434351396337 @@ 5 3 -108.570228486676115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0236 % Double Excitation Contribution : 3.9764 % ||T1||/||T2|| : 4.9141 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 | | -0.679277 | | 7 3 | 1 1 | 37 | | 0.679277 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073834 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195983 Printed all double excitations greater than 0.039882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0341 % Double Excitation Contribution : 4.9659 % ||T1||/||T2|| : 4.3746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.442029 | | 5 1 | 1 2 | 15 | | 0.253848 | | 6 2 | 1 1 | 29 | | 0.578111 | | 7 3 | 1 1 | 37 | | 0.578111 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.047545 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063284 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194971 Printed all double excitations greater than 0.044569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6000 % Double Excitation Contribution : 7.4000 % ||T1||/||T2|| : 3.5375 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 | | 0.905607 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.061014 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.076706 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.070655 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.094380 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.094380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.192458 Printed all double excitations greater than 0.054406 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= 0.720107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505379 13.752066 2 0.655921 17.848513 3 0.720114 19.595292 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.570221711075973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0236 % Double Excitation Contribution : 3.9764 % ||T1||/||T2|| : 4.9141 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 | | -0.679277 | | 7 3 | 1 1 | 37 | | 0.679277 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073834 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195983 Printed all double excitations greater than 0.039882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0341 % Double Excitation Contribution : 4.9659 % ||T1||/||T2|| : 4.3746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.442017 | | 5 1 | 1 2 | 15 | | 0.253926 | | 6 2 | 1 1 | 29 | | 0.578098 | | 7 3 | 1 1 | 37 | | 0.578098 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.047542 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063285 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194971 Printed all double excitations greater than 0.044569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6025 % Double Excitation Contribution : 7.3975 % ||T1||/||T2|| : 3.5381 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 | | 0.905595 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.060994 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.076689 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.070642 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.094359 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.094359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.192460 Printed all double excitations greater than 0.054397 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= 0.655921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505605 13.758214 2 0.656214 17.856482 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= 0.656214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505604 13.758188 2 0.656213 17.856451 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.634122977830728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0382 % Double Excitation Contribution : 3.9618 % ||T1||/||T2|| : 4.9235 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 | | -0.679323 | | 7 3 | 1 1 | 37 | | 0.679323 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073496 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195998 Printed all double excitations greater than 0.039809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0506 % Double Excitation Contribution : 4.9494 % ||T1||/||T2|| : 4.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.443177 | | 5 1 | 1 2 | 15 | | 0.254705 | | 6 2 | 1 1 | 29 | | 0.577551 | | 7 3 | 1 1 | 37 | | 0.577551 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.047490 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062914 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194988 Printed all double excitations greater than 0.044494 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506097 13.771609 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506096 13.771570 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.784239579930130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0686 % Double Excitation Contribution : 3.9314 % ||T1||/||T2|| : 4.9433 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 | | -0.679417 | | 7 3 | 1 1 | 37 | | 0.679417 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072779 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039655 ******************************************************************************* -------------------------- 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= 0.674289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4150846012 11.2950265643 2 0.4573802322 12.4459492291 3 0.6710763415 18.2609161633 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.875250880361577 @@ 5 2 -108.832955249388334 @@ 5 3 -108.619259140090378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3563 % Double Excitation Contribution (+/-): 0.1567 % / 0.4870 % ||T1||/||T2|| : 12.4243 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 | | 0.676263 | | 7 3 | 1 1 | 37 | | 0.676263 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003499 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003802 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003802 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003499 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003265 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009856 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003321 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004591 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006305 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003585 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004049 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004001 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007445 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003461 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004676 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004128 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005722 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004003 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012913 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003303 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003217 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004049 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004128 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005722 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004003 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004001 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007445 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003461 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004676 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003303 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003524 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009856 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009954 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003321 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007405 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004110 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004329 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003518 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012913 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003265 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003217 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006305 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004591 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003585 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003873 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003873 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004174 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003446 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003479 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003943 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003790 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009045 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009045 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010564 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003405 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010564 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003405 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003790 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005768 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004950 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004457 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005207 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004843 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004011 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010911 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009011 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003368 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005041 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003221 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004831 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009501 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003846 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003783 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010911 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003783 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007751 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004011 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005458 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004174 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003446 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003479 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003943 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010564 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003405 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003790 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005207 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009045 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003790 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010564 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003405 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005768 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004950 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004457 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009045 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010911 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003783 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004011 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004843 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007751 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004011 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009011 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003221 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004831 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009501 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003846 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010911 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003783 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003368 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005041 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005458 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004049 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004049 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009954 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007405 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004110 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004329 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003518 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3241 % Double Excitation Contribution (+/-): 0.1210 % / 0.5549 % ||T1||/||T2|| : 12.1226 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 | | -0.682537 | | 7 3 | 1 1 | 37 | | 0.682537 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003893 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003893 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012837 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004435 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004386 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005459 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010068 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005086 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005084 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005805 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003957 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003467 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004480 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003981 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003347 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004160 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006930 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003854 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004351 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004412 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007090 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004325 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013063 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003412 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003483 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003981 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003347 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004412 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.007090 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004325 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004160 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006930 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003854 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004351 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003412 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004480 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003483 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007516 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004219 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012837 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003697 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010068 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003394 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005086 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005084 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004435 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013063 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005805 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004386 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005459 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003957 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003467 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004198 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004198 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004300 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003487 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003604 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003881 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003396 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003784 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008984 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010771 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003599 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005389 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003308 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005559 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005108 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004658 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005303 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004794 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003656 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003985 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006325 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010715 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003574 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009679 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003597 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005246 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004830 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009749 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003878 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003693 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003943 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005367 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004300 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003487 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003604 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003881 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003396 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005389 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003308 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005303 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008984 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003784 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010771 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003599 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005559 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005108 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004658 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003943 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004794 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006325 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003656 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003985 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003574 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009679 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004830 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009749 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003878 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010715 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003693 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003597 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005246 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005367 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004641 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006206 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003571 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005754 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004459 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004949 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004115 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006973 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003565 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004641 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006206 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003571 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005754 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007516 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004459 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004219 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003697 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003565 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003394 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004949 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004115 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5183 % Double Excitation Contribution (+/-): 0.2744 % / 1.2074 % ||T1||/||T2|| : 8.1541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.383206 | | 1 5 | 2 1 | 46 | | -0.238352 | | 5 1 | 1 2 | 15 | | 0.867376 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034731 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034731 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.026270 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.026270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024345 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= 0.671076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415088 11.295122 2 0.457386 12.446096 3 0.671074 18.260855 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.619261390661734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3563 % Double Excitation Contribution (+/-): 0.1567 % / 0.4870 % ||T1||/||T2|| : 12.4243 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 | | 0.676262 | | 7 3 | 1 1 | 37 | | 0.676262 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003499 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003802 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003802 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003499 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003265 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009856 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003321 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004591 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006306 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003585 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004049 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004001 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007445 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003461 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004676 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004128 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005722 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004003 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012913 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003302 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003217 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004049 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004128 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005722 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004003 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004001 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007445 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003461 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004676 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003302 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003524 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009856 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009954 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003321 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007405 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004110 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004329 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003518 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012913 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003265 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003217 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006306 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004591 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003585 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003873 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003873 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004174 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003446 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003479 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003943 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003790 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009045 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009045 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010564 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003405 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010564 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003405 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003790 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005768 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004950 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004457 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005207 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004843 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004011 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010911 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009011 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003368 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005041 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003221 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004831 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009501 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003846 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003783 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010911 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003783 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007751 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004011 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005458 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004174 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003446 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003479 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003943 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010564 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003405 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003790 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005207 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009045 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003790 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010564 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003405 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005768 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004950 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004457 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009045 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010911 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003783 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004011 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004843 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007751 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004011 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009011 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003221 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004831 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009501 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003846 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010911 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003783 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003368 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005041 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005458 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004049 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004049 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009954 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007405 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004110 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004329 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003518 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3241 % Double Excitation Contribution (+/-): 0.1210 % / 0.5549 % ||T1||/||T2|| : 12.1226 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 | | -0.682537 | | 7 3 | 1 1 | 37 | | 0.682537 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003893 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003893 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012837 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004435 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004386 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005459 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010068 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005086 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005084 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005805 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003957 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003467 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004480 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003981 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003347 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004160 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006930 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003854 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004351 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004412 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007090 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004325 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013063 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003412 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003483 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003981 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003347 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004412 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.007090 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004325 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004160 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006930 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003854 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004351 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003412 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004480 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003483 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007516 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004219 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012837 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003697 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010068 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003394 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005086 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005084 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004435 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013063 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005805 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004386 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005459 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003957 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003467 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004198 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004198 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004300 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003487 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003604 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003881 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003396 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003784 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008984 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010771 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003599 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005389 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003308 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005559 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005108 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004658 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005303 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004794 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003656 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003985 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006325 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010715 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003574 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009679 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003597 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005246 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004830 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009749 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003878 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003693 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003943 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005367 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004300 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003487 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003604 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003881 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003396 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005389 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003308 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005303 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008984 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003784 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010771 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003599 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005559 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005108 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004658 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003943 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004794 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006325 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003656 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003985 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003574 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009679 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004830 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009749 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003878 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010715 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003693 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003597 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005246 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005367 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004641 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006206 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003571 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005754 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004459 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004949 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004115 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006973 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003565 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004641 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006206 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003571 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005754 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007516 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004459 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004219 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003697 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003565 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003394 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004949 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004115 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5183 % Double Excitation Contribution (+/-): 0.2744 % / 1.2074 % ||T1||/||T2|| : 8.1541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.383206 | | 1 5 | 2 1 | 46 | | -0.238352 | | 5 1 | 1 2 | 15 | | 0.867376 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034731 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034731 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.026270 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.026270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024345 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= 0.457386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415409 11.303867 2 0.457822 12.457972 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= 0.457822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415409 11.303856 2 0.457821 12.457955 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.832514058152526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3599 % Double Excitation Contribution (+/-): 0.1559 % / 0.4842 % ||T1||/||T2|| : 12.4589 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 | | 0.676213 | | 7 3 | 1 1 | 37 | | 0.676213 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003495 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003796 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003796 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003495 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003253 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009777 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003309 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004578 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006286 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003575 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004041 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003974 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007409 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003444 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004658 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004070 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005661 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003991 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012829 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003297 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003217 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004041 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004070 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005661 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003991 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003974 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007409 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003444 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004658 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003297 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003519 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009777 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009945 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003309 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007372 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004105 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004322 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003525 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012829 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003253 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003217 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006286 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004578 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003575 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003869 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003869 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004168 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003440 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003477 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003937 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003787 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009016 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009016 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010541 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003404 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010541 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003404 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003787 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005741 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004933 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004451 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005175 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004841 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004009 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010891 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008951 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003349 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005018 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003211 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004808 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009470 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003836 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003779 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010891 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003779 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007738 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004009 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005451 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004168 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003440 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003477 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003937 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010541 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003404 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003787 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005175 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009016 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003787 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010541 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003404 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005741 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004933 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004451 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009016 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010891 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003779 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004009 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004841 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007738 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004009 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008951 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003211 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004808 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009470 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003836 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010891 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003779 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003349 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005018 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005451 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004041 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004041 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009945 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007372 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004105 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004322 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003525 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3277 % Double Excitation Contribution (+/-): 0.1202 % / 0.5521 % ||T1||/||T2|| : 12.1551 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 | | -0.682524 | | 7 3 | 1 1 | 37 | | 0.682524 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003889 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003889 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012839 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004447 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004352 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005442 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010032 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005086 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005078 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005779 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003948 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003465 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004476 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003973 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003345 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004136 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006897 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003836 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004330 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004351 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007027 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004315 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012972 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003409 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003478 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003973 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003345 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004351 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.007027 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004315 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004136 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006897 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003836 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004330 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003409 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004476 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003478 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007438 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004200 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012839 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003684 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010032 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003391 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005086 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005078 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004447 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012972 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005779 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004352 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005442 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003948 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003465 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004197 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004197 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004295 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003482 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003603 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003876 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003396 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003780 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008953 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010746 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003598 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005377 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003309 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005535 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005092 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004652 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005274 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004792 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003650 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003982 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006317 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010688 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003531 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009621 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003581 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005226 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004808 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009717 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003866 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003687 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003939 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005359 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004295 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003482 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003603 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003876 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003396 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005377 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003309 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005274 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008953 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003780 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010746 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003598 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005535 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005092 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004652 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003939 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004792 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006317 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003650 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003982 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003531 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009621 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004808 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009717 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003866 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010688 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003687 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003581 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005226 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005359 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004631 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006192 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003560 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005731 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004437 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004948 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004104 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006956 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003552 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004631 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006192 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003560 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005731 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007438 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004437 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004200 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003684 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003552 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003391 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004948 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004104 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003280 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415470 11.305519 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.874865273379257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3605 % Double Excitation Contribution (+/-): 0.1558 % / 0.4837 % ||T1||/||T2|| : 12.4651 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 | | 0.676214 | | 7 3 | 1 1 | 37 | | 0.676214 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003494 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003795 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003795 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003494 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003250 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009764 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003307 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004577 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006280 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003573 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004039 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003970 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007403 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003438 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004651 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004062 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005652 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003990 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012815 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003297 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003219 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004039 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004062 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005652 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003990 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003970 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007403 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003438 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004651 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003297 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003516 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009764 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009943 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003307 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007361 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004104 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004320 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003527 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012815 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003250 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003219 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006280 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004577 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003573 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003866 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003866 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004166 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003439 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003477 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003936 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003785 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009013 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009013 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010536 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003404 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010536 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003404 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003785 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005737 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004931 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004449 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005172 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004840 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004009 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010887 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008946 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003345 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005016 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003210 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004804 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009466 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003834 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003778 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010887 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003778 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007734 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004009 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005450 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004166 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003439 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003477 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003936 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010536 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003404 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003785 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005172 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009013 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003785 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010536 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003404 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005737 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004931 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004449 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009013 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010887 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003778 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004009 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004840 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007734 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004009 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008946 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003210 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004804 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009466 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003834 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010887 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003778 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003345 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005016 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005450 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004039 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004039 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009943 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007361 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004104 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004320 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003527 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003199 ******************************************************************************* -------------------------- 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= 0.828021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4344963444 11.8232469659 2 0.8178342174 22.2544011092 3 0.8259308692 22.4747222115 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.855839137190301 @@ 6 2 -108.472501264229933 @@ 6 3 -108.464404612453720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0429 % Double Excitation Contribution : 6.9571 % ||T1||/||T2|| : 3.6570 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 | | 0.944560 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.150996 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097282 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054696 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.054622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192917 Printed all double excitations greater than 0.052753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6937 % Double Excitation Contribution : 6.3063 % ||T1||/||T2|| : 3.8545 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 | | 0.946928 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059355 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060515 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055863 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077864 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.062337 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.067925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193591 Printed all double excitations greater than 0.050225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0571 % Double Excitation Contribution : 8.9429 % ||T1||/||T2|| : 3.1909 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 | | 0.927258 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.116658 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.108186 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.062230 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.073623 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.063688 | | 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.069051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059809 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= 0.825931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434497 11.823274 2 0.817839 22.254533 3 0.825932 22.474740 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.464403942324608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0429 % Double Excitation Contribution : 6.9571 % ||T1||/||T2|| : 3.6570 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 | | 0.944560 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.150996 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097282 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054696 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.054622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192917 Printed all double excitations greater than 0.052753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6935 % Double Excitation Contribution : 6.3065 % ||T1||/||T2|| : 3.8544 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 | | 0.946918 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059356 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060514 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055863 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077863 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.062338 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.067924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193591 Printed all double excitations greater than 0.050225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0572 % Double Excitation Contribution : 8.9428 % ||T1||/||T2|| : 3.1909 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 | | 0.927257 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.116657 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.108185 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.062230 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.073623 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.063688 | | 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.069051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059809 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= 0.817839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434508 11.823553 2 0.817866 22.255275 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.472469136334695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0470 % Double Excitation Contribution : 6.9530 % ||T1||/||T2|| : 3.6582 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 | | 0.944583 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.150947 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097239 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054685 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.054612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192922 Printed all double excitations greater than 0.052737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6978 % Double Excitation Contribution : 6.3022 % ||T1||/||T2|| : 3.8559 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 | | 0.946938 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059327 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060483 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055831 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077831 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.062303 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.067891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193595 Printed all double excitations greater than 0.050208 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434867 11.833335 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434867 11.833330 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.855468595644581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2185 % Double Excitation Contribution : 6.7815 % ||T1||/||T2|| : 3.7075 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 | | 0.945499 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.148539 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.095493 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054190 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.053748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193099 Printed all double excitations greater than 0.052083 ******************************************************************************* -------------------------- 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= 0.824578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3813969783 10.3783397143 2 0.8000120184 21.7694344047 3 0.8199512735 22.3120091371 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.908938503266910 @@ 6 2 -108.490323463232812 @@ 6 3 -108.470384208095311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5479 % Double Excitation Contribution (+/-): 0.2777 % / 1.1744 % ||T1||/||T2|| : 8.2379 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 | | 0.966518 | | 6 1 | 2 2 | 10 | | -0.215472 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029927 | | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024289 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.054012 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029894 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2441 % Double Excitation Contribution (+/-): 0.3019 % / 1.4540 % ||T1||/||T2|| : 7.4801 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 | | 0.579023 | | 5 2 | 1 1 | 17 | | 0.768059 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031540 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035506 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2741 % Double Excitation Contribution (+/-): 0.3021 % / 2.4238 % ||T1||/||T2|| : 5.9737 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 | | -0.756146 | | 5 2 | 1 1 | 17 | | 0.612579 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.039829 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.047279 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.041973 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.043559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033020 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= 0.819951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381395 10.378279 2 0.800011 21.769411 3 0.819946 22.311861 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.470389661800695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5478 % Double Excitation Contribution (+/-): 0.2778 % / 1.1744 % ||T1||/||T2|| : 8.2379 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 | | 0.966518 | | 6 1 | 2 2 | 10 | | -0.215471 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029927 | | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024290 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.054012 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029894 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2440 % Double Excitation Contribution (+/-): 0.3019 % / 1.4542 % ||T1||/||T2|| : 7.4798 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 | | 0.579241 | | 5 2 | 1 1 | 17 | | 0.767885 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031554 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035518 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2743 % Double Excitation Contribution (+/-): 0.3021 % / 2.4236 % ||T1||/||T2|| : 5.9739 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 | | -0.755976 | | 5 2 | 1 1 | 17 | | 0.612801 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.039829 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.047269 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.041963 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.043553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033019 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= 0.800011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381422 10.379026 2 0.800058 21.770698 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.490277025290496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5496 % Double Excitation Contribution (+/-): 0.2774 % / 1.1731 % ||T1||/||T2|| : 8.2429 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 | | 0.966530 | | 6 1 | 2 2 | 10 | | -0.215465 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029903 | | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024280 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.053968 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029861 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.3013 % / 1.4517 % ||T1||/||T2|| : 7.4864 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 | | 0.579298 | | 5 2 | 1 1 | 17 | | 0.767874 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031519 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035484 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381876 10.391381 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381876 10.391384 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.908459150589124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5825 % Double Excitation Contribution (+/-): 0.2716 % / 1.1459 % ||T1||/||T2|| : 8.3394 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 | | 0.966746 | | 6 1 | 2 2 | 10 | | -0.215268 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029474 | | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024037 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.053021 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029299 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.023962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023812 ******************************************************************************* -------------------------- 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= 0.828021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4344963444 11.8232469659 2 0.8178342174 22.2544011092 3 0.8259308692 22.4747222115 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.855839137190301 @@ 7 2 -108.472501264229933 @@ 7 3 -108.464404612453734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0429 % Double Excitation Contribution : 6.9571 % ||T1||/||T2|| : 3.6570 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 | | 0.944560 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097282 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054696 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.150996 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.054622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192917 Printed all double excitations greater than 0.052753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6937 % Double Excitation Contribution : 6.3063 % ||T1||/||T2|| : 3.8545 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 | | 0.946928 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059355 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.062337 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.067925 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055863 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060515 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193591 Printed all double excitations greater than 0.050225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0571 % Double Excitation Contribution : 8.9429 % ||T1||/||T2|| : 3.1909 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 | | 0.927258 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.108186 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.062230 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.116658 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.073623 | | 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.069051 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.063688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059809 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= 0.825931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434497 11.823274 2 0.817839 22.254533 3 0.825932 22.474740 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.464403942324608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0429 % Double Excitation Contribution : 6.9571 % ||T1||/||T2|| : 3.6570 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 | | 0.944560 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097282 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054696 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.150996 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.054622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192917 Printed all double excitations greater than 0.052753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6935 % Double Excitation Contribution : 6.3065 % ||T1||/||T2|| : 3.8544 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 | | 0.946918 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059356 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.062338 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.067924 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055863 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060514 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193591 Printed all double excitations greater than 0.050225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0572 % Double Excitation Contribution : 8.9428 % ||T1||/||T2|| : 3.1909 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 | | 0.927257 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.108185 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.062230 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.116657 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.073623 | | 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.069051 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.063688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059809 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= 0.817839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434508 11.823553 2 0.817866 22.255275 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.472469136334695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0470 % Double Excitation Contribution : 6.9530 % ||T1||/||T2|| : 3.6582 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 | | 0.944583 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097239 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054685 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.150947 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.054612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192922 Printed all double excitations greater than 0.052737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6978 % Double Excitation Contribution : 6.3022 % ||T1||/||T2|| : 3.8559 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 | | 0.946938 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059327 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.062303 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.067891 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055831 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060483 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193595 Printed all double excitations greater than 0.050208 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434867 11.833335 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434867 11.833330 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.855468595644581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2185 % Double Excitation Contribution : 6.7815 % ||T1||/||T2|| : 3.7075 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 | | 0.945499 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.095493 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054190 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.148539 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.053748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193099 Printed all double excitations greater than 0.052083 ******************************************************************************* -------------------------- 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= 0.824578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3813969783 10.3783397143 2 0.8000120184 21.7694344047 3 0.8199512735 22.3120091371 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.908938503266910 @@ 7 2 -108.490323463232812 @@ 7 3 -108.470384208095311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5479 % Double Excitation Contribution (+/-): 0.2777 % / 1.1744 % ||T1||/||T2|| : 8.2379 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 | | 0.966518 | | 7 1 | 2 2 | 10 | | -0.215472 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029894 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.054012 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029927 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024289 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2441 % Double Excitation Contribution (+/-): 0.3019 % / 1.4540 % ||T1||/||T2|| : 7.4801 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 | | 0.579023 | | 5 3 | 1 1 | 20 | | 0.768059 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035506 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031540 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2741 % Double Excitation Contribution (+/-): 0.3021 % / 2.4238 % ||T1||/||T2|| : 5.9737 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 | | -0.756146 | | 5 3 | 1 1 | 20 | | 0.612579 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.041973 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.039829 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.047279 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.043559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033020 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= 0.819951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381395 10.378279 2 0.800011 21.769411 3 0.819946 22.311861 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.470389661800695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5478 % Double Excitation Contribution (+/-): 0.2778 % / 1.1744 % ||T1||/||T2|| : 8.2379 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 | | 0.966518 | | 7 1 | 2 2 | 10 | | -0.215471 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029894 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.054012 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029927 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024290 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2440 % Double Excitation Contribution (+/-): 0.3019 % / 1.4542 % ||T1||/||T2|| : 7.4798 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 | | 0.579241 | | 5 3 | 1 1 | 20 | | 0.767885 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035518 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031554 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2743 % Double Excitation Contribution (+/-): 0.3021 % / 2.4236 % ||T1||/||T2|| : 5.9739 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 | | -0.755976 | | 5 3 | 1 1 | 20 | | 0.612801 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.041963 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.039829 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.047269 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.043553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033019 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= 0.800011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381422 10.379026 2 0.800058 21.770698 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.490277025290496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5496 % Double Excitation Contribution (+/-): 0.2774 % / 1.1731 % ||T1||/||T2|| : 8.2429 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 | | 0.966530 | | 7 1 | 2 2 | 10 | | -0.215465 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029861 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.053968 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029903 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024280 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.3013 % / 1.4517 % ||T1||/||T2|| : 7.4864 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 | | 0.579298 | | 5 3 | 1 1 | 20 | | 0.767874 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035484 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031519 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381876 10.391381 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381876 10.391384 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.908459150589124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5825 % Double Excitation Contribution (+/-): 0.2716 % / 1.1459 % ||T1||/||T2|| : 8.3394 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 | | 0.966746 | | 7 1 | 2 2 | 10 | | -0.215268 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029299 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.053021 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029474 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024037 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.023962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023812 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.042671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4925444040 13.4028150168 2 0.5040765931 13.7166218458 3 1.0324224454 28.0936438291 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.797791077645556 @@ 8 2 -108.786258888522568 @@ 8 3 -108.257913036198929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4067 % Double Excitation Contribution : 2.5933 % ||T1||/||T2|| : 6.1286 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 | | -0.681164 | | 7 2 | 1 1 | 7 | | 0.681164 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012102 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011627 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012328 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013182 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009670 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007614 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020863 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009670 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007614 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013936 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012045 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007630 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008686 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009901 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008686 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009901 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012045 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007630 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008101 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012102 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011627 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020863 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009670 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012328 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013182 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009670 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013936 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008101 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008537 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007139 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007322 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007548 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006761 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021178 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007130 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006942 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018183 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.007122 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021178 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007130 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006942 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010827 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010471 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009453 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018183 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022078 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007521 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012523 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012523 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008078 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022078 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007521 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008078 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011495 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008537 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007139 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007322 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007548 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006761 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006942 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018183 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018183 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.007122 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021178 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007130 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021178 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007130 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010827 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010471 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006942 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009453 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012523 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008078 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012523 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022078 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007521 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022078 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007521 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008078 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011496 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012102 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018571 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017880 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009670 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012912 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015858 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010760 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010198 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009670 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016271 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011627 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008924 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010226 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011137 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013936 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013911 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008804 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006889 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011728 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007701 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006561 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006880 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012102 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010760 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010198 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009670 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015858 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011627 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018571 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017880 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009670 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010226 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008924 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011137 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013936 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013911 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008804 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006889 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011728 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007701 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016271 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012912 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.006442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9413 % Double Excitation Contribution : 4.0587 % ||T1||/||T2|| : 4.8619 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 | | 0.679020 | | 7 2 | 1 1 | 7 | | 0.679020 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075811 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5738 % Double Excitation Contribution : 11.4262 % ||T1||/||T2|| : 2.7842 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 | | 0.651675 | | 7 2 | 2 1 | 8 | | 0.652063 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.077232 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.077266 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.072652 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.072689 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.072965 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.078322 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.087086 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.087047 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.078271 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.072926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.188227 Printed all double excitations greater than 0.067605 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.032422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492577 13.403699 2 0.504123 13.717894 3 1.032470 28.094924 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.257865974370830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4067 % Double Excitation Contribution : 2.5933 % ||T1||/||T2|| : 6.1286 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 | | -0.681164 | | 7 2 | 1 1 | 7 | | 0.681164 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012102 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011627 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012328 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013182 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009670 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007614 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020863 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009670 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007614 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013936 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012045 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007630 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008686 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009901 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008686 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009901 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012045 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007630 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008101 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012102 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011627 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020863 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009670 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012328 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013182 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009670 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013936 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008101 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008537 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007139 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007322 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007548 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006761 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021178 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007130 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006942 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018183 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.007122 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021178 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007130 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006942 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010827 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010471 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009453 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018183 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022078 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007521 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012523 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012523 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008078 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022078 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007521 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008078 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011495 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008537 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007139 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007322 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007548 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006761 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006942 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018183 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018183 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.007122 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021178 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007130 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021178 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007130 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010827 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010471 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006942 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009453 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012523 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008078 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012523 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022078 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007521 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022078 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007521 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008078 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011496 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012102 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018571 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017880 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009670 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012912 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015858 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010760 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010198 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009670 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016271 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011627 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008924 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010226 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011137 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013936 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013911 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008804 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006889 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011728 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007701 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006561 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006880 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012102 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010760 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010198 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009670 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015858 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011627 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018571 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017880 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009670 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010226 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008924 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011137 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013936 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013911 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008804 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006889 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011728 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007701 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016271 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012912 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.006442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9438 % Double Excitation Contribution : 4.0562 % ||T1||/||T2|| : 4.8635 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 | | 0.679028 | | 7 2 | 1 1 | 7 | | 0.679028 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075756 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195902 Printed all double excitations greater than 0.040280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5896 % Double Excitation Contribution : 11.4104 % ||T1||/||T2|| : 2.7864 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 | | 0.651735 | | 7 2 | 2 1 | 8 | | 0.652119 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.077182 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.077217 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.072566 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.072603 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.072901 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.078226 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.087011 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.086972 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.078178 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.072862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.188244 Printed all double excitations greater than 0.067559 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= 0.504123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494132 13.446008 2 0.506102 13.771746 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= 0.506102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494127 13.445885 2 0.506097 13.771588 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.784238915752638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4348 % Double Excitation Contribution : 2.5652 % ||T1||/||T2|| : 6.1631 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 | | -0.681203 | | 7 2 | 1 1 | 7 | | 0.681203 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012040 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011525 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012321 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013228 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009665 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007600 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020836 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009665 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007600 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013865 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011998 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007661 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008658 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009906 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008658 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009906 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011998 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007661 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008103 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012040 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011525 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020836 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009665 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012321 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013228 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009665 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013865 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008103 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008506 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007118 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007318 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007520 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006765 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021073 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007129 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006934 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018038 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.006949 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021073 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007129 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006934 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010706 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010384 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009402 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018038 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021972 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007501 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012489 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012489 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008067 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021972 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007501 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008067 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011454 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008506 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007118 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007318 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007520 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006765 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006934 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018038 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018038 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.006949 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021073 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007129 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021073 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007129 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010706 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010384 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006934 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009402 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012489 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008067 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012489 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021972 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007501 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021972 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007501 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008067 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011454 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012040 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018061 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017908 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009665 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012747 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015408 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010291 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010301 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009665 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016087 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011525 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008862 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009954 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011026 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013865 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013707 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008685 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006876 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011594 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007646 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006543 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012040 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010291 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010301 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009665 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015408 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011525 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018061 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017908 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009665 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009954 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008862 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011026 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013865 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013707 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008685 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006876 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011594 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007646 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016087 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012747 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.006407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0690 % Double Excitation Contribution : 3.9310 % ||T1||/||T2|| : 4.9435 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 | | 0.679418 | | 7 2 | 1 1 | 7 | | 0.679418 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.072771 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.072771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039654 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494155 13.446628 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.796180969847526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4348 % Double Excitation Contribution : 2.5652 % ||T1||/||T2|| : 6.1631 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 | | -0.681203 | | 7 2 | 1 1 | 7 | | 0.681203 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012040 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011525 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012321 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013228 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009665 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007600 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020836 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009665 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007600 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013865 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011998 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007661 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008658 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009906 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008658 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009906 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011998 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007661 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008103 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012040 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011525 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020836 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009665 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012321 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013228 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009665 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013865 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008103 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008506 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007118 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007318 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007520 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006765 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021073 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007129 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006934 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018038 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.006949 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021073 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007129 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006934 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010706 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010384 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009402 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018038 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021972 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007501 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012489 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012489 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008067 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021972 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007501 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008067 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011454 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008506 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007118 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007318 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007520 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006765 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006934 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018038 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018038 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.006949 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021073 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007129 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021073 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007129 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010706 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010384 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006934 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009402 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012489 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008067 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012489 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021972 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007501 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021972 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007501 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008067 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011454 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012040 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018061 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017908 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009665 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012747 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015408 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010291 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010301 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009665 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016087 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011525 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008862 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009954 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011026 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013865 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013707 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008685 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006876 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011594 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007646 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006543 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012040 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010291 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010301 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009665 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015408 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011525 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018061 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017908 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009665 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009954 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008862 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011026 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013865 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013707 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008685 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006876 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011594 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007646 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016087 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012747 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.006407 ******************************************************************************* -------------------------- 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= 0.973931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4566708544 12.4266460756 2 0.4857593223 13.2181835513 3 0.8760441399 23.8383736761 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.833664627247614 @@ 8 2 -108.804576159360806 @@ 8 3 -108.414291341698473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3185 % Double Excitation Contribution (+/-): 0.1223 % / 0.5592 % ||T1||/||T2|| : 12.0721 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 | | 0.682568 | | 7 2 | 1 1 | 7 | | 0.682568 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003994 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003647 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006197 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003899 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006703 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008214 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003899 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003691 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005813 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004563 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005813 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003395 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004563 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003691 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004197 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003994 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007637 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006703 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004250 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008214 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003717 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003647 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006197 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004197 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004308 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003495 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003606 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003888 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003396 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010808 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003600 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003790 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005347 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005407 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003308 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005592 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005133 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004669 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009032 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003639 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009767 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003629 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005275 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004797 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010754 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003702 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006338 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003950 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004131 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004865 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009794 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003893 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003665 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003989 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005379 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004308 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003495 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003606 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003888 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003396 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009032 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005407 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003308 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010808 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003600 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005592 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005133 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003790 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004669 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005347 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004797 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006338 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003665 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003639 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009767 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004865 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009794 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003893 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003950 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004131 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010754 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003702 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003989 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003629 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005275 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005379 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004655 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006228 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003351 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010988 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006377 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003678 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004506 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007199 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.005066 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004868 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004951 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007901 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003588 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005786 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004339 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004444 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005484 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006996 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004208 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006984 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003888 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004387 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003415 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005847 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003970 | | 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003310 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003468 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004655 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006228 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003351 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007637 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.005066 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004250 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004868 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003717 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004951 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004506 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007199 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003588 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005786 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010988 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006377 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004444 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004339 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005484 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006996 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004208 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006984 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003888 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004387 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003415 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005847 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003970 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003468 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007901 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003395 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003678 | | 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7938 % Double Excitation Contribution (+/-): 0.1523 % / 1.0539 % ||T1||/||T2|| : 9.0501 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 | | 0.685542 | | 7 2 | 1 1 | 7 | | -0.685542 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038877 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2694 % Double Excitation Contribution (+/-): 0.7612 % / 95.9694 % ||T1||/||T2|| : 0.1838 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 | | 0.130703 | | 8 1 | 1 2 | 4 | | -0.119256 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.660604 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.660604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.036163 Printed all double excitations greater than 0.196703 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= 0.876044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456919 12.433392 2 0.486162 13.229147 3 0.878569 23.907082 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= 0.878569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456914 12.433261 2 0.486155 13.228958 3 0.878509 23.905445 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.411826525067610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3204 % Double Excitation Contribution (+/-): 0.1219 % / 0.5578 % ||T1||/||T2|| : 12.0887 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 | | 0.682570 | | 7 2 | 1 1 | 7 | | 0.682570 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003988 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003644 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006199 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003896 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006693 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008210 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003896 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003693 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005805 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004563 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005805 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003395 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004563 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003693 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004198 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003988 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007598 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006693 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004241 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008210 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003709 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003644 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006199 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004198 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004303 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003491 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003605 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003886 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003397 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010795 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003600 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003789 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005337 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005399 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003309 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005581 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005126 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004666 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009016 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003618 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009744 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003618 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005268 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004795 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010741 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003699 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006333 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003947 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004126 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004853 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009779 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003887 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003661 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003988 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005375 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004303 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003491 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003605 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003886 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003397 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009016 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005399 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003309 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010795 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003600 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005581 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005126 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003789 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004666 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005337 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004795 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006333 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003661 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003618 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009744 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004853 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009779 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003887 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003947 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004126 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010741 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003699 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003988 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003618 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005268 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005375 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004650 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006220 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003348 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010946 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006378 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003661 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004476 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007171 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.005032 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004871 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004950 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007879 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003582 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005777 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004336 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004428 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005477 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006988 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004195 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006971 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003876 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004370 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003413 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005831 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003965 | | 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003308 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003466 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004650 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006220 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003348 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007598 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.005032 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004241 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004871 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003709 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004950 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004476 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007171 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003582 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005777 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010946 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006378 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004428 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004336 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005477 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006988 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004195 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006971 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003876 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004370 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003413 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005831 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003965 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003466 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007879 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003395 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003661 | | 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8021 % Double Excitation Contribution (+/-): 0.1518 % / 1.0461 % ||T1||/||T2|| : 9.0820 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 | | 0.685559 | | 7 2 | 1 1 | 7 | | -0.685559 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038538 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3164 % Double Excitation Contribution (+/-): 0.7576 % / 95.9260 % ||T1||/||T2|| : 0.1852 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 | | 0.131983 | | 8 1 | 1 2 | 4 | | -0.119777 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.660358 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.660358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.036422 Printed all double excitations greater than 0.196656 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= 0.486155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457768 12.456494 2 0.487532 13.266407 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= 0.487532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457766 12.456438 2 0.487529 13.266329 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.802806854141622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3273 % Double Excitation Contribution (+/-): 0.1203 % / 0.5524 % ||T1||/||T2|| : 12.1511 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 | | 0.682524 | | 7 2 | 1 1 | 7 | | 0.682524 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003973 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003646 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006210 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003890 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006655 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008197 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003890 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003701 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005778 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004561 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005778 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003390 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004561 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003701 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004196 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003973 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007449 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006655 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004203 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008197 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003685 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003646 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006210 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004196 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004295 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003482 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003603 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003877 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003396 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010749 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003598 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003781 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005276 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005379 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003309 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005537 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005094 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004653 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008955 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003536 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009626 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003584 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005228 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004792 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010691 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003687 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006319 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003940 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004105 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004811 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009720 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003868 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003651 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003982 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005360 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004295 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003482 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003603 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003877 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003396 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008955 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005379 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003309 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010749 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003598 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005537 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005094 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003781 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004653 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005276 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004792 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006319 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003651 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003536 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009626 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004811 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009720 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003868 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003940 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004105 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010691 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003687 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003982 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003584 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005228 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005360 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004633 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006194 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003344 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010766 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006386 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003626 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004358 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007035 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004899 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004885 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004948 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007815 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003562 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005734 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004316 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004357 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005444 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006958 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004140 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006900 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003840 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004334 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003408 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005783 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003949 | | 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003300 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003464 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004633 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006194 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003344 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007449 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004899 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004203 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004885 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003685 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004948 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004358 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007035 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003562 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005734 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010766 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006386 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004357 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004316 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005444 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006958 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004140 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006900 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003840 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004334 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003408 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005783 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003949 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003464 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007815 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003390 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003626 | | 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8301 % Double Excitation Contribution (+/-): 0.1498 % / 1.0201 % ||T1||/||T2|| : 9.1913 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 | | 0.685612 | | 7 2 | 1 1 | 7 | | -0.685612 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037416 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457810 12.457650 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.832525270886592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3273 % Double Excitation Contribution (+/-): 0.1203 % / 0.5524 % ||T1||/||T2|| : 12.1511 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 | | 0.682524 | | 7 2 | 1 1 | 7 | | 0.682524 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003973 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003646 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006210 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003890 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006655 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008197 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003890 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003701 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005778 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004561 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005778 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003390 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004561 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003701 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004196 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003973 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007449 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006655 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004203 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008197 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003685 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003646 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006210 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004196 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004295 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003482 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003603 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003877 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003396 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010749 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003598 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003781 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005276 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005379 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003309 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005537 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005094 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004653 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008955 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003536 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009626 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003584 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005228 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004792 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010691 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003687 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006319 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003940 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004105 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004811 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009720 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003868 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003651 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003982 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005360 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004295 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003482 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003603 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003877 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003396 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008955 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005379 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003309 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010749 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003598 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005537 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005094 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003781 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004653 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005276 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004792 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006319 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003651 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003536 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009626 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004811 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009720 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003868 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003940 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004105 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010691 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003687 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003982 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003584 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005228 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005360 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004633 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006194 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003344 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010766 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006386 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003626 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004358 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007035 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004899 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004885 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004948 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007815 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003562 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005734 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004316 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004357 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005444 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006958 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004140 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006900 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003840 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004334 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003408 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005783 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003949 | | 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003300 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003464 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004633 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006194 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003344 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007449 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004899 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004203 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004885 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003685 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004948 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004358 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007035 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003562 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005734 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010766 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006386 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004357 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004316 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005444 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006958 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004140 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006900 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003840 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004334 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003408 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005783 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003949 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003464 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007815 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003390 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003626 | | 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003281 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9270792055 Total MP2 energy: -109.2689910505 Total CC2 energy: -109.2723982565 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6980721 | 18.99551 | 153209.120 | 95.31 | | ^1Ag | 2 | 0.7869194 | 21.41317 | 172708.842 | 96.91 | | ^1Ag | 3 | 0.8166298 | 22.22163 | 179229.532 | 93.27 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6430720 | 17.49888 | 141137.980 | 98.80 | | ^3Ag | 2 | 0.7368195 | 20.04988 | 161713.182 | 99.02 | | ^3Ag | 3 | 0.8076031 | 21.97600 | 177248.401 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5626301 | 15.30994 | 123483.034 | 94.77 | | ^1B3u | 2 | 0.7516027 | 20.45215 | 164957.729 | 95.74 | | ^1B3u | 3 | 0.7767298 | 21.13589 | 170472.495 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4630418 | 12.60001 | 101625.920 | 98.86 | | ^3B3u | 2 | 0.7270116 | 19.78299 | 159560.596 | 98.83 | | ^3B3u | 3 | 0.7678706 | 20.89482 | 168528.122 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5626301 | 15.30994 | 123483.034 | 94.77 | | ^1B2u | 2 | 0.7516027 | 20.45215 | 164957.729 | 95.74 | | ^1B2u | 3 | 0.7767298 | 21.13589 | 170472.495 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4630418 | 12.60001 | 101625.920 | 98.86 | | ^3B2u | 2 | 0.7270116 | 19.78299 | 159560.596 | 98.83 | | ^3B2u | 3 | 0.7678706 | 20.89482 | 168528.122 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8457274 | 23.01341 | 185615.706 | 97.25 | | ^1B1g | 2 | 0.8498620 | 23.12592 | 186523.152 | 97.41 | | ^1B1g | 3 | 1.2133326 | 33.01646 | 266295.716 | 95.66 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8317880 | 22.63410 | 182556.354 | 99.25 | | ^3B1g | 2 | 0.8508781 | 23.15357 | 186746.158 | 99.16 | | ^3B1g | 3 | 1.2016750 | 32.69924 | 263737.169 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5204587 | 14.16240 | 114227.485 | 97.90 | | ^1B1u | 2 | 0.6700006 | 18.23164 | 147048.133 | 97.03 | | ^1B1u | 3 | 0.7193426 | 19.57431 | 157877.454 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4265135 | 11.60602 | 93608.892 | 99.53 | | ^3B1u | 2 | 0.4671975 | 12.71309 | 102537.996 | 99.51 | | ^3B1u | 3 | 0.6755842 | 18.38358 | 148273.583 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4385471 | 11.93347 | 96249.956 | 95.91 | | ^1B2g | 2 | 0.8293837 | 22.56868 | 182028.686 | 95.20 | | ^1B2g | 3 | 0.8334489 | 22.67930 | 182920.895 | 96.57 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3854427 | 10.48843 | 84594.888 | 99.00 | | ^3B2g | 2 | 0.8082142 | 21.99263 | 177382.508 | 98.84 | | ^3B2g | 3 | 0.8327407 | 22.66003 | 182765.456 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4385471 | 11.93347 | 96249.956 | 95.91 | | ^1B3g | 2 | 0.8293837 | 22.56868 | 182028.686 | 95.20 | | ^1B3g | 3 | 0.8334489 | 22.67930 | 182920.895 | 96.57 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3854427 | 10.48843 | 84594.888 | 99.00 | | ^3B3g | 2 | 0.8082142 | 21.99263 | 177382.508 | 98.84 | | ^3B3g | 3 | 0.8327407 | 22.66003 | 182765.456 | 98.66 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5039255 | 13.71251 | 110598.871 | 98.22 | | ^1Au | 2 | 0.5204587 | 14.16240 | 114227.477 | 97.90 | | ^1Au | 3 | 1.0580026 | 28.78972 | 232204.733 | 96.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4671982 | 12.71311 | 102538.157 | 99.51 | | ^3Au | 2 | 0.5032524 | 13.69419 | 110451.134 | 99.35 | | ^3Au | 3 | 1.0429776 | 28.38086 | 228907.123 | 98.87 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5743261373 2 ^1Ag -108.4854788617 3 ^1Ag -108.4557684161 1 ^3Ag -108.6293262969 2 ^3Ag -108.5355787778 3 ^3Ag -108.4647951107 1 ^1B3u -108.7097681509 2 ^1B3u -108.5207955320 3 ^1B3u -108.4956684120 1 ^3B3u -108.8093564922 2 ^3B3u -108.5453866828 3 ^3B3u -108.5045276267 1 ^1B2u -108.7097681509 2 ^1B2u -108.5207955320 3 ^1B2u -108.4956684120 1 ^3B2u -108.8093564922 2 ^3B2u -108.5453866828 3 ^3B2u -108.5045276267 1 ^1B1g -108.4266708626 2 ^1B1g -108.4225362337 3 ^1B1g -108.0590656887 1 ^3B1g -108.4406102960 2 ^3B1g -108.4215201467 3 ^3B1g -108.0707232846 1 ^1B1u -108.7519395363 2 ^1B1u -108.6023976565 3 ^1B1u -108.5530556407 1 ^3B1u -108.8458847568 2 ^3B1u -108.8052007643 3 ^3B1u -108.5968140977 1 ^1B2g -108.8338511830 2 ^1B2g -108.4430145307 3 ^1B2g -108.4389493274 1 ^3B2g -108.8869555822 2 ^3B2g -108.4641840737 3 ^3B2g -108.4396575580 1 ^1B3g -108.8338511830 2 ^1B3g -108.4430145307 3 ^1B3g -108.4389493274 1 ^3B3g -108.8869555822 2 ^3B3g -108.4641840737 3 ^3B3g -108.4396575580 1 ^1Au -108.7684727182 2 ^1Au -108.7519395721 3 ^1Au -108.2143956354 1 ^3Au -108.8052000317 2 ^3Au -108.7691458578 3 ^3Au -108.2294206546 Total SCF energy: -108.9270792055 Total RSTAR energy: -109.2723982565 Total CCSD energy: -109.2758544249 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6996717 | 19.03903 | 153560.178 | 94.26 | | ^1Ag | 2 | 0.7796035 | 21.21409 | 171103.189 | 94.83 | | ^1Ag | 3 | 0.8284741 | 22.54393 | 181829.046 | 92.05 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6430553 | 17.49843 | 141134.328 | 98.68 | | ^3Ag | 2 | 0.7343180 | 19.98181 | 161164.175 | 98.72 | | ^3Ag | 3 | 0.8036421 | 21.86821 | 176379.060 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5533086 | 15.05629 | 121437.193 | 91.08 | | ^1B3u | 2 | 0.7509760 | 20.43510 | 164820.189 | 94.48 | | ^1B3u | 3 | 0.7685799 | 20.91412 | 168683.794 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4590383 | 12.49107 | 100747.263 | 98.52 | | ^3B3u | 2 | 0.7252420 | 19.73484 | 159172.218 | 98.69 | | ^3B3u | 3 | 0.7586526 | 20.64399 | 166505.000 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5533086 | 15.05629 | 121437.193 | 91.08 | | ^1B2u | 2 | 0.7509760 | 20.43510 | 164820.189 | 94.48 | | ^1B2u | 3 | 0.7685799 | 20.91412 | 168683.794 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4590383 | 12.49107 | 100747.263 | 98.52 | | ^3B2u | 2 | 0.7252420 | 19.73484 | 159172.218 | 98.69 | | ^3B2u | 3 | 0.7586526 | 20.64399 | 166505.000 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8333451 | 22.67647 | 182898.102 | 95.42 | | ^1B1g | 2 | 0.8376978 | 22.79492 | 183853.413 | 95.77 | | ^1B1g | 3 | 0.9526791 | 25.92372 | 209088.893 | 2.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8208203 | 22.33566 | 180149.234 | 98.86 | | ^3B1g | 2 | 0.8382923 | 22.81109 | 183983.899 | 98.68 | | ^3B1g | 3 | 0.9293392 | 25.28861 | 203966.378 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5103576 | 13.88754 | 112010.537 | 96.61 | | ^1B1u | 2 | 0.6661621 | 18.12719 | 146205.682 | 95.75 | | ^1B1u | 3 | 0.7248100 | 19.72308 | 159077.399 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4155541 | 11.30780 | 91203.573 | 99.42 | | ^3B1u | 2 | 0.4591150 | 12.49316 | 100764.102 | 99.39 | | ^3B1u | 3 | 0.6742890 | 18.34834 | 147989.329 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4363913 | 11.87481 | 95776.825 | 94.49 | | ^1B2g | 2 | 0.8254270 | 22.46101 | 181160.280 | 94.53 | | ^1B2g | 3 | 0.8280211 | 22.53160 | 181729.616 | 93.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3832131 | 10.42776 | 84105.545 | 98.82 | | ^3B2g | 2 | 0.8041578 | 21.88225 | 176492.228 | 98.59 | | ^3B2g | 3 | 0.8245781 | 22.43791 | 180973.967 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4363913 | 11.87481 | 95776.825 | 94.49 | | ^1B3g | 2 | 0.8254270 | 22.46101 | 181160.280 | 94.53 | | ^1B3g | 3 | 0.8280211 | 22.53160 | 181729.616 | 93.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3832131 | 10.42776 | 84105.545 | 98.82 | | ^3B3g | 2 | 0.8041578 | 21.88225 | 176492.228 | 98.59 | | ^3B3g | 3 | 0.8245781 | 22.43791 | 180973.967 | 98.09 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4971513 | 13.52817 | 109112.091 | 97.62 | | ^1Au | 2 | 0.5103577 | 13.88754 | 112010.570 | 96.61 | | ^1Au | 3 | 1.0426713 | 28.37253 | 228839.898 | 92.18 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4591158 | 12.49318 | 100764.261 | 99.39 | | ^3Au | 2 | 0.4918914 | 13.38505 | 107957.686 | 99.01 | | ^3Au | 3 | 0.9739307 | 26.50200 | 213753.078 | 6.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5761827639 2 ^1Ag -108.4962509254 3 ^1Ag -108.4473803250 1 ^3Ag -108.6327991040 2 ^3Ag -108.5415364078 3 ^3Ag -108.4722122908 1 ^1B3u -108.7225458548 2 ^1B3u -108.5248783786 3 ^1B3u -108.5072745005 1 ^3B3u -108.8168161159 2 ^3B3u -108.5506124301 3 ^3B3u -108.5172018168 1 ^1B2u -108.7225458548 2 ^1B2u -108.5248783786 3 ^1B2u -108.5072745005 1 ^3B2u -108.8168161159 2 ^3B2u -108.5506124301 3 ^3B2u -108.5172018168 1 ^1B1g -108.4425093458 2 ^1B1g -108.4381566289 3 ^1B1g -108.3231753236 1 ^3B1g -108.4550341104 2 ^3B1g -108.4375620904 3 ^3B1g -108.3465152194 1 ^1B1u -108.7654968607 2 ^1B1u -108.6096923160 3 ^1B1u -108.5510444563 1 ^3B1u -108.8603003650 2 ^3B1u -108.8167393927 3 ^3B1u -108.6015654201 1 ^1B2g -108.8394630978 2 ^1B2g -108.4504274493 3 ^1B2g -108.4478333625 1 ^3B2g -108.8926413638 2 ^3B2g -108.4716966590 3 ^3B2g -108.4512763517 1 ^1B3g -108.8394630978 2 ^1B3g -108.4504274493 3 ^1B3g -108.4478333625 1 ^3B3g -108.8926413638 2 ^3B3g -108.4716966590 3 ^3B3g -108.4512763517 1 ^1Au -108.7787031520 2 ^1Au -108.7654967129 3 ^1Au -108.2331831225 1 ^3Au -108.8167386676 2 ^3Au -108.7839630111 3 ^3Au -108.3019237299 Total SCF energy: -108.9270792055 Total RSTAR energy: -109.2758544249 Total CC3 energy: -109.2903354816 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6963211 | 18.94786 | 152824.808 | 92.57 | | ^1Ag | 2 | 0.7761159 | 21.11919 | 170337.747 | 93.58 | | ^1Ag | 3 | 0.8235587 | 22.41017 | 180750.241 | 86.94 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6402667 | 17.42254 | 140522.302 | 98.36 | | ^3Ag | 2 | 0.7322627 | 19.92588 | 160713.080 | 98.40 | | ^3Ag | 3 | 0.7985758 | 21.73035 | 175267.127 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5497073 | 14.95830 | 120646.813 | 87.86 | | ^1B3u | 2 | 0.7481532 | 20.35828 | 164200.647 | 92.73 | | ^1B3u | 3 | 0.7613601 | 20.71766 | 167099.233 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4585309 | 12.47726 | 100635.907 | 98.11 | | ^3B3u | 2 | 0.7222757 | 19.65412 | 158521.198 | 98.36 | | ^3B3u | 3 | 0.7533166 | 20.49879 | 165333.873 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5497073 | 14.95830 | 120646.813 | 87.86 | | ^1B2u | 2 | 0.7481532 | 20.35828 | 164200.647 | 92.73 | | ^1B2u | 3 | 0.7613601 | 20.71766 | 167099.233 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4585309 | 12.47726 | 100635.907 | 98.11 | | ^3B2u | 2 | 0.7222757 | 19.65412 | 158521.198 | 98.36 | | ^3B2u | 3 | 0.7533166 | 20.49879 | 165333.873 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8269745 | 22.50312 | 181499.932 | 94.09 | | ^1B1g | 2 | 0.8312289 | 22.61889 | 182433.658 | 94.62 | | ^1B1g | 3 | 0.8507507 | 23.15010 | 186718.189 | 1.16 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8149753 | 22.17660 | 178866.393 | 98.51 | | ^3B1g | 2 | 0.8250546 | 22.45088 | 181078.562 | 2.74 | | ^3B1g | 3 | 0.8320169 | 22.64033 | 182606.606 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5060959 | 13.77157 | 111075.210 | 96.07 | | ^1B1u | 2 | 0.6562125 | 17.85645 | 144021.996 | 95.05 | | ^1B1u | 3 | 0.7201138 | 19.59529 | 158046.703 | 92.60 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4154702 | 11.30552 | 91185.170 | 99.36 | | ^3B1u | 2 | 0.4578214 | 12.45795 | 100480.187 | 99.33 | | ^3B1u | 3 | 0.6710741 | 18.26085 | 147283.737 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4348669 | 11.83333 | 95442.249 | 93.22 | | ^1B2g | 2 | 0.8178663 | 22.25528 | 179500.913 | 93.70 | | ^1B2g | 3 | 0.8259315 | 22.47474 | 181271.018 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3818763 | 10.39138 | 83812.166 | 98.58 | | ^3B2g | 2 | 0.8000585 | 21.77070 | 175592.533 | 98.25 | | ^3B2g | 3 | 0.8199458 | 22.31186 | 179957.305 | 97.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4348669 | 11.83333 | 95442.249 | 93.22 | | ^1B3g | 2 | 0.8178663 | 22.25528 | 179500.913 | 93.70 | | ^1B3g | 3 | 0.8259315 | 22.47474 | 181271.018 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3818763 | 10.39138 | 83812.166 | 98.58 | | ^3B3g | 2 | 0.8000585 | 21.77070 | 175592.533 | 98.25 | | ^3B3g | 3 | 0.8199458 | 22.31186 | 179957.305 | 97.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4941545 | 13.44663 | 108454.378 | 97.43 | | ^1Au | 2 | 0.5060966 | 13.77159 | 111075.356 | 96.07 | | ^1Au | 3 | 1.0324695 | 28.09492 | 226600.862 | 88.59 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4578102 | 12.45765 | 100477.726 | 99.33 | | ^3Au | 2 | 0.4875286 | 13.26633 | 107000.165 | 98.83 | | ^3Au | 3 | 0.8785090 | 23.90544 | 192810.428 | 3.32 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5940144137 2 ^1Ag -108.5142195936 3 ^1Ag -108.4667767771 1 ^3Ag -108.6500687588 2 ^3Ag -108.5580728046 3 ^3Ag -108.4917596828 1 ^1B3u -108.7406281483 2 ^1B3u -108.5421822779 3 ^1B3u -108.5289753475 1 ^3B3u -108.8318045465 2 ^3B3u -108.5680597527 3 ^3B3u -108.5370189212 1 ^1B2u -108.7406281483 2 ^1B2u -108.5421822779 3 ^1B2u -108.5289753475 1 ^3B2u -108.8318045465 2 ^3B2u -108.5680597527 3 ^3B2u -108.5370189212 1 ^1B1g -108.4633609353 2 ^1B1g -108.4591065657 3 ^1B1g -108.4395848087 1 ^3B1g -108.4753602230 2 ^3B1g -108.4652808406 3 ^3B1g -108.4583185561 1 ^1B1u -108.7842395799 2 ^1B1u -108.6341229778 3 ^1B1u -108.5702217111 1 ^3B1u -108.8748652734 2 ^3B1u -108.8325140582 3 ^3B1u -108.6192613907 1 ^1B2g -108.8554685956 2 ^1B2g -108.4724691363 3 ^1B2g -108.4644039423 1 ^3B2g -108.9084591506 2 ^3B2g -108.4902770253 3 ^3B2g -108.4703896618 1 ^1B3g -108.8554685956 2 ^1B3g -108.4724691363 3 ^1B3g -108.4644039423 1 ^3B3g -108.9084591506 2 ^3B3g -108.4902770253 3 ^3B3g -108.4703896618 1 ^1Au -108.7961809698 2 ^1Au -108.7842389158 3 ^1Au -108.2578659744 1 ^3Au -108.8325252709 2 ^3Au -108.8028068541 3 ^3Au -108.4118265251 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5581.084 1314.884 Date and time (Linux) : Wed Oct 9 09:44:18 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 33 minutes 2 seconds Total wall time used in DALTON: 21 minutes 55 seconds Date and time (Linux) : Wed Oct 9 09:44:18 2019 Host name : nazare089.cluster