************************************************************************ *************** 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 17:13:03 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.70121192 Isotope 1 3 : 0.00000000 0.00000000 -1.89878808 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8987880793 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7012119207 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.699336 0.000000 1.000000 0.000000 IC 9.699336 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52104.50 MHz ( 1.738019 cm-1) @ Nuclear repulsion energy : 10.384615384615 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (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 -------------------------------------- au Debye C m (/(10**-30) z 0.61454305 1.56201252 5.21031294 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.05 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.21 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383190 -2.527513 -1.585486 -0.706308 -0.180876 -0.105827 Huckel EWMO eigenvalues for symmetry : 2 -0.737886 -0.122114 Huckel EWMO eigenvalues for symmetry : 3 -0.737886 -0.122114 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:13:04 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/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 EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ 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 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.855460143 1.73D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.973441 @ MULPOP Li 0.84; F -0.84; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.943954982 8.39D-01 -8.85D-02 4 1 1 0 Virial theorem: -V/T = 2.011385 @ MULPOP Li 0.41; F -0.41; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.966111725 8.77D-02 -2.22D-02 4 1 1 0 Virial theorem: -V/T = 1.997726 @ MULPOP Li 0.45; F -0.45; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.967104629 1.99D-02 -9.93D-04 4 1 1 0 Virial theorem: -V/T = 1.998055 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 5 -106.967187804 4.52D-03 -8.32D-05 4 1 1 0 Virial theorem: -V/T = 1.998081 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 6 -106.967193295 9.95D-04 -5.49D-06 4 1 1 0 Virial theorem: -V/T = 1.998101 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 7 -106.967193529 1.64D-04 -2.33D-07 4 1 1 0 Virial theorem: -V/T = 1.998103 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 8 -106.967193533 2.03D-05 -4.01D-09 4 1 1 0 Virial theorem: -V/T = 1.998103 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 9 -106.967193533 3.81D-06 -5.91D-11 4 1 1 0 Virial theorem: -V/T = 1.998103 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 10 -106.967193533 5.79D-07 -1.08D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.967193532961 5.79D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.12207459 -2.40889669 -1.39985215 -0.52103546 0.00151524 0.06191892 0.10906164 0.18918944 0.23300500 0.31038562 0.38334219 0.55914069 0.73368567 0.75722018 0.77304378 0.96149434 1.14136008 1.30158595 1.50663024 2.14896567 2.54389035 3.24725345 3.98675171 4.52107128 2 B1 -0.49711943 0.03978531 0.13934894 0.27819954 0.39423169 0.72713688 0.76435327 0.95360487 0.95922133 1.28510894 2.77656229 4.35598346 7.53165969 7.53704804 9.18443081 9.44640260 3 B2 -0.49711943 0.03978531 0.13934894 0.27819954 0.39423169 0.72713688 0.76435327 0.95360487 0.95922133 1.28510894 2.77656229 4.35598346 7.53165969 7.53704804 9.18443081 9.44640260 4 A2 0.23300500 0.73368567 0.77304378 2.54389035 7.53386670 9.10498744 E(LUMO) : 0.00151524 au (symmetry 1) - E(HOMO) : -0.49711943 au (symmetry 3) ------------------------------------------ gap : 0.49863468 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.550 0.072 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.967193532961 @ Nuclear repulsion: 10.384615384615 @ Electronic energy: -117.351808917576 @ Final gradient norm: 0.000000579242 Date and time (Linux) : Wed Oct 9 17:13:04 2019 Host name : nazare076.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 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0002 0.9885 -0.0785 -0.0340 0.0297 -0.0042 -0.0552 2 Li :s 0.0012 -0.0110 0.2462 0.5914 -0.2568 0.2306 -0.8649 3 Li :s 0.0022 -0.0247 -0.0198 -0.0827 0.4647 -0.1623 -1.1186 4 Li :s -0.0004 0.0030 -0.1193 -0.3013 -1.1231 0.5456 2.8324 5 Li :pz 0.0049 -0.1548 0.3512 0.9863 0.2271 0.3287 0.6892 6 Li :pz -0.0027 0.0840 -0.1778 -0.5590 -0.0143 -1.0163 0.3672 7 Li :pz -0.0019 0.0588 -0.1354 -0.3795 0.3553 1.1843 -0.6641 8 Li :dxx -0.0003 0.0043 -0.0150 -0.0321 -0.0225 -0.0129 0.0509 9 Li :dyy -0.0003 0.0043 -0.0150 -0.0321 -0.0225 -0.0129 0.0509 10 Li :dzz 0.0003 -0.0091 0.0162 0.0490 -0.0271 0.0486 0.1138 11 Li :dxx -0.0004 0.0034 -0.0128 -0.0209 0.0731 0.0033 -0.2645 12 Li :dyy -0.0004 0.0034 -0.0128 -0.0209 0.0731 0.0033 -0.2645 13 Li :dzz -0.0002 0.0053 -0.0128 -0.0601 0.0391 -0.1424 -0.4543 14 Li :fxxz 0.0000 0.0026 -0.0058 -0.0135 0.0027 0.0298 -0.0143 15 Li :fyyz 0.0000 0.0026 -0.0058 -0.0135 0.0027 0.0298 -0.0143 16 Li :fzzz 0.0002 -0.0005 0.0020 0.0027 0.0001 0.0319 -0.0125 17 F :s 0.9947 -0.0014 -0.0094 -0.0002 0.0004 0.0037 0.0041 18 F :s -0.0182 0.0490 0.9366 -0.0636 0.0270 -0.0434 0.0013 19 F :s 0.0069 -0.0056 0.0100 0.0233 -0.0033 -0.0074 -0.0009 20 F :s -0.0028 0.0488 -0.0750 -0.2771 0.0443 -0.0723 -0.0977 21 F :pz -0.0006 -0.0280 -0.0299 -0.9290 -0.0126 -0.0119 -0.0216 22 F :pz -0.0001 -0.0019 -0.0245 -0.0192 0.0034 -0.0258 -0.0098 23 F :pz 0.0011 -0.0092 0.0213 0.0244 -0.0091 0.0619 0.0858 27 F :dxx 0.0029 -0.0046 0.0077 0.0154 -0.0032 -0.0037 0.0012 28 F :dyy 0.0029 -0.0046 0.0077 0.0154 -0.0032 -0.0037 0.0012 29 F :dzz 0.0029 -0.0010 0.0134 0.0271 -0.0019 -0.0040 -0.0010 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0835 -0.0000 0.0516 -0.1249 -0.1634 -0.0000 0.0170 2 Li :s 0.8038 -0.0000 -0.0289 0.3351 -0.2091 -0.0000 0.0427 3 Li :s 0.4672 0.0000 0.0837 -0.1571 0.6873 0.0000 -0.1191 4 Li :s -1.5358 0.0000 0.2879 1.7480 1.0305 0.0000 -0.2399 5 Li :pz -0.9698 0.0000 1.6994 -1.0306 2.8185 0.0000 0.6125 6 Li :pz 1.9915 -0.0000 -2.7096 1.2707 -2.9050 -0.0000 0.3473 7 Li :pz -0.3872 -0.0000 -0.0121 0.1411 -0.6446 -0.0000 -0.4316 8 Li :dxx -0.0789 0.1232 -0.1422 0.1171 0.3503 -0.5915 0.1228 9 Li :dyy -0.0789 -0.1232 -0.1422 0.1171 0.3503 0.5915 0.1228 10 Li :dzz -0.0523 0.0000 0.1858 0.4429 -0.0191 0.0000 -0.2354 11 Li :dxx 0.4011 -0.5828 0.1937 -0.5980 -0.5803 0.3811 -0.0486 12 Li :dyy 0.4011 0.5828 0.1937 -0.5980 -0.5803 -0.3811 -0.0486 13 Li :dzz -0.2095 0.0000 -0.7963 -0.9059 -0.1113 -0.0000 0.4156 14 Li :fxxz -0.0815 0.0230 0.0653 -0.1127 0.1955 0.2946 -0.4943 15 Li :fyyz -0.0815 -0.0230 0.0653 -0.1127 0.1955 -0.2946 -0.4943 16 Li :fzzz -0.0949 0.0000 0.1104 -0.0745 0.2767 0.0000 0.1897 17 F :s -0.0049 0.0000 0.0271 0.0138 0.0126 0.0000 0.0143 18 F :s -0.1063 0.0000 0.2657 0.1236 -0.1406 0.0000 0.0980 19 F :s -0.0450 0.0000 -0.1081 -0.0045 0.0937 0.0000 -0.0598 20 F :s 0.3661 -0.0000 0.4602 -0.2357 -1.2908 -0.0000 -0.3221 21 F :pz 0.0497 -0.0000 0.1773 0.0140 0.2628 -0.0000 -0.1812 22 F :pz 0.0788 0.0000 -0.1487 -0.0396 -0.1733 0.0000 0.0669 23 F :pz -0.0331 0.0000 0.3840 0.2885 0.2412 0.0000 -0.2148 24 F :dxx -0.0041 -0.0002 -0.0128 -0.0023 0.0079 0.0016 -0.0071 25 F :dyy -0.0041 0.0002 -0.0128 -0.0023 0.0079 -0.0016 -0.0071 26 F :dzz -0.0029 0.0000 -0.0116 -0.0005 0.0043 0.0000 -0.0057 27 F :dxx -0.0290 -0.0048 -0.0775 0.0014 0.0727 -0.0058 -0.0507 28 F :dyy -0.0290 0.0048 -0.0775 0.0014 0.0727 0.0058 -0.0507 29 F :dzz -0.0455 0.0000 -0.0804 -0.0083 0.0895 0.0000 -0.0313 30 F :fxxz -0.0057 0.0004 0.0096 0.0026 0.0112 0.0006 -0.0038 31 F :fyyz -0.0057 -0.0004 0.0096 0.0026 0.0112 -0.0006 -0.0038 32 F :fzzz -0.0051 -0.0000 0.0102 0.0024 0.0122 -0.0000 -0.0038 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.3542 -0.2330 0.0773 0.2693 3.6547 0.1394 0.0000 2 Li :px 0.1281 0.5290 1.7348 -1.0659 -3.8582 -0.1306 0.0000 3 Li :px 0.1426 -1.1286 -1.0853 0.2546 -0.7304 -0.0370 -0.0000 4 Li :dxz -0.0275 -0.0176 0.0328 0.2471 -0.2126 0.8979 0.0000 5 Li :dxz -0.0284 0.1256 -0.3802 -1.1634 0.3105 -0.6912 -0.0000 6 Li :fxxx 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 -0.2041 7 Li :fxyy 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 0.6124 8 Li :fxzz -0.0051 -0.0154 -0.0640 0.0704 0.1849 -0.5290 -0.0000 9 F :px -0.9027 0.0658 -0.1191 0.2746 -0.1909 -0.0356 0.0000 10 F :px -0.0083 0.0099 -0.0109 -0.1720 0.0669 0.0296 -0.0000 11 F :px -0.0416 0.0012 -0.0055 0.2048 -0.1348 0.2455 0.0000 13 F :dxz 0.0152 -0.0012 0.0017 0.0082 -0.0222 -0.0300 -0.0000 14 F :fxxx 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 -0.0001 15 F :fxyy 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 0.0003 16 F :fxzz -0.0010 -0.0007 0.0004 0.0132 -0.0037 -0.0029 -0.0000 Orbital 8 9 10 11 1 Li :px -1.5565 -5.9007 -1.9008 -2.9518 2 Li :px -0.1481 1.9618 0.9683 1.5638 3 Li :px 0.8681 2.5880 0.7416 1.1265 4 Li :dxz 1.4140 -0.8240 -0.8227 -0.9632 5 Li :dxz -0.2756 0.1658 -0.4442 0.1292 6 Li :fxxx 0.1379 0.4244 0.0143 0.0802 7 Li :fxyy 0.1379 0.4244 0.0143 0.0802 8 Li :fxzz 0.9905 -0.1155 -0.5950 -0.3368 9 F :px -0.2784 0.2081 -0.1794 -0.2755 10 F :px -0.0377 0.0276 -1.5965 0.1106 11 F :px -1.1465 0.6436 2.9151 1.3255 12 F :dxz -0.0151 0.0144 0.0100 0.0036 13 F :dxz 0.0588 -0.0034 0.0487 -1.1271 14 F :fxxx 0.0046 -0.0027 0.1066 -0.0157 15 F :fxyy 0.0046 -0.0027 0.1066 -0.0157 16 F :fxzz 0.0028 -0.0029 0.1066 -0.0113 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.3542 -0.2330 0.0773 0.2693 3.6547 0.1394 -0.0000 2 Li :py 0.1281 0.5290 1.7348 -1.0659 -3.8582 -0.1306 0.0000 3 Li :py 0.1426 -1.1286 -1.0853 0.2546 -0.7304 -0.0370 -0.0000 4 Li :dyz -0.0275 -0.0176 0.0328 0.2471 -0.2126 0.8979 -0.0000 5 Li :dyz -0.0284 0.1256 -0.3802 -1.1634 0.3105 -0.6912 -0.0000 6 Li :fxxy 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 0.6124 7 Li :fyyy 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 -0.2041 8 Li :fyzz -0.0051 -0.0154 -0.0640 0.0704 0.1849 -0.5290 -0.0000 9 F :py -0.9027 0.0658 -0.1191 0.2746 -0.1909 -0.0356 0.0000 10 F :py -0.0083 0.0099 -0.0109 -0.1720 0.0669 0.0296 -0.0000 11 F :py -0.0416 0.0012 -0.0055 0.2048 -0.1348 0.2455 0.0000 13 F :dyz 0.0152 -0.0012 0.0017 0.0082 -0.0222 -0.0300 0.0000 14 F :fxxy 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 0.0003 15 F :fyyy 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 -0.0001 16 F :fyzz -0.0010 -0.0007 0.0004 0.0132 -0.0037 -0.0029 -0.0000 Orbital 8 9 10 11 1 Li :py -1.5565 -5.9007 -1.9008 -2.9518 2 Li :py -0.1481 1.9618 0.9683 1.5638 3 Li :py 0.8681 2.5880 0.7416 1.1265 4 Li :dyz 1.4140 -0.8240 -0.8227 -0.9632 5 Li :dyz -0.2756 0.1658 -0.4442 0.1292 6 Li :fxxy 0.1379 0.4244 0.0143 0.0802 7 Li :fyyy 0.1379 0.4244 0.0143 0.0802 8 Li :fyzz 0.9905 -0.1155 -0.5950 -0.3368 9 F :py -0.2784 0.2081 -0.1794 -0.2755 10 F :py -0.0377 0.0276 -1.5965 0.1106 11 F :py -1.1465 0.6436 2.9151 1.3255 12 F :dyz -0.0151 0.0144 0.0100 0.0036 13 F :dyz 0.0588 -0.0034 0.0487 -1.1271 14 F :fxxy 0.0046 -0.0027 0.1066 -0.0157 15 F :fyyy 0.0046 -0.0027 0.1066 -0.0157 16 F :fyzz 0.0028 -0.0029 0.1066 -0.0113 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2464 -1.1829 0.8442 -0.2059 0.0524 0.0731 2 Li :dxy 1.1657 0.7621 -0.4897 0.0556 -0.0310 -0.0173 3 Li :fxyz -0.0461 0.5892 0.8068 -0.2719 0.0305 0.0997 4 F :dxy 0.0004 0.0032 0.0117 -0.0096 -0.0265 1.1671 5 F :dxy 0.0097 -0.0117 0.0063 1.0511 0.0019 -0.6192 6 F :fxyz -0.0009 0.0013 0.0007 -0.0016 1.0008 0.0283 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 17:13:04 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1221 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4089 In total frozen-core per symmetry-class: 2 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 : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -107.2446302126284507 Iter. 1: Coupled cluster CC2 energy : -107.2444710700092116 Iter. 2: Coupled cluster CC2 energy : -107.2474979934986266 Iter. 3: Coupled cluster CC2 energy : -107.2485282316152819 Iter. 4: Coupled cluster CC2 energy : -107.2483947071998358 Iter. 5: Coupled cluster CC2 energy : -107.2483794369052958 Iter. 6: Coupled cluster CC2 energy : -107.2484039258885957 Iter. 7: Coupled cluster CC2 energy : -107.2484058624858250 Iter. 8: Coupled cluster CC2 energy : -107.2484046728822733 Iter. 9: Coupled cluster CC2 energy : -107.2484047196507362 Iter. 10: Coupled cluster CC2 energy : -107.2484046619606772 Iter. 11: Coupled cluster CC2 energy : -107.2484046605917882 CC2 energy converged to within 0.10D-07 is -107.248404660592 Final 2-norm of the CC vector function: 5.22073425D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9671935330 Total MP2 energy: -107.2446302126 Total CC2 energy: -107.2484046606 +--------------------------------------------+ ! 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: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2346983796 6.3864677808 2 0.3002886414 8.1712695943 3 0.3070176732 8.3543758652 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.013706280989567 @@ 1 2 -106.948116019217935 @@ 1 3 -106.941386987373320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3502 % Double Excitation Contribution : 7.6498 % ||T1||/||T2|| : 3.4745 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 | 29 | | 0.856818 | | 1 1 | 2 2 | 30 | | -0.306555 | | 1 1 | 3 2 | 31 | | 0.231601 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063558 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.075579 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063558 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.075579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192198 Printed all double excitations greater than 0.055317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8612 % Double Excitation Contribution : 7.1388 % ||T1||/||T2|| : 3.6066 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 | 57 | | -0.604423 | | 2 2 | 2 1 | 58 | | 0.289683 | | 3 3 | 1 1 | 72 | | 0.604423 | | 3 3 | 2 1 | 73 | | -0.289683 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064192 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.064668 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064192 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.064668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.192729 Printed all double excitations greater than 0.053437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8139 % Double Excitation Contribution : 8.1861 % ||T1||/||T2|| : 3.3490 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 | 57 | | 0.627811 | | 2 2 | 2 1 | 58 | | -0.238247 | | 3 3 | 1 1 | 72 | | 0.627811 | | 3 3 | 2 1 | 73 | | -0.238247 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064427 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.066239 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.064681 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064427 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.066239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191639 Printed all double excitations greater than 0.057223 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2338827520 6.3642734241 2 0.2945560346 8.0152774278 3 0.2985989784 8.1252915261 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.014521908614412 @@ 1 2 -106.953848626030094 @@ 1 3 -106.949805682186295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9123 % Double Excitation Contribution (+/-): 1.1298 % / 1.9579 % ||T1||/||T2|| : 5.6023 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 | 29 | | 0.872386 | | 1 1 | 2 2 | 30 | | -0.319780 | | 1 1 | 3 2 | 31 | | 0.234941 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.038425 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.038425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5995 % Double Excitation Contribution (+/-): 0.9687 % / 1.4317 % ||T1||/||T2|| : 6.3764 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 | 57 | | 0.595681 | | 2 2 | 2 1 | 58 | | -0.320765 | | 3 3 | 1 1 | 72 | | 0.595681 | | 3 3 | 2 1 | 73 | | -0.320765 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006628 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007458 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006478 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007086 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.008094 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.010699 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009864 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.010152 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.014825 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.015809 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.006395 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.006414 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.014451 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014904 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007497 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007662 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007826 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008139 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.010168 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.010720 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006485 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007124 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.010620 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011446 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.013018 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.013784 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006923 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007282 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006628 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007458 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006478 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007086 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008094 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.010699 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.009864 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.010152 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.014825 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.015809 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.006395 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.006414 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014451 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014904 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007497 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007662 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007826 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008139 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.010168 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010720 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006485 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007124 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.010620 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.011446 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.013018 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.013784 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006923 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007282 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016072 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028189 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018060 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013693 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010597 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022170 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010995 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.008364 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.007154 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010807 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.027350 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025042 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.013903 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.025269 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.024474 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015999 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.015574 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.010892 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.012164 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007917 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.009077 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.017301 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.019416 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025042 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.013903 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018481 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012305 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009504 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009962 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.007185 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006258 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007552 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009361 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.025269 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.024474 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012305 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009504 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015999 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.015574 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009962 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007185 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.010892 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.012164 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006258 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007917 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.009077 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.017301 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.019416 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007552 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009361 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.016072 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028189 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.018060 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013693 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.010597 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022170 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010995 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.008364 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.007154 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010807 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006374 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006936 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006936 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006374 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006936 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.006197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4461 % Double Excitation Contribution (+/-): 0.7461 % / 1.8078 % ||T1||/||T2|| : 6.1770 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 | 57 | | 0.610738 | | 2 2 | 2 1 | 58 | | -0.305875 | | 3 3 | 1 1 | 72 | | -0.610738 | | 3 3 | 2 1 | 73 | | 0.305875 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006772 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007768 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006631 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007357 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.008326 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.011034 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009958 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.010617 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.015168 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016576 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.006456 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.014723 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.015489 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007024 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007549 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008024 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008418 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.010469 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.011057 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006726 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007343 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.010934 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011793 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.013392 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.014189 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006642 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007000 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.006772 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007768 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.006631 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.007357 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.008326 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.011034 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.009958 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.010617 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015168 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016576 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006456 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.014723 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.015489 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007024 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007549 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.008024 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.008418 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010469 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011057 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006726 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007343 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010934 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011793 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.013392 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.014189 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006642 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007000 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.017131 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.029518 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018823 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.014121 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010911 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022820 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010962 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.008291 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.006930 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010370 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.030802 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.013811 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.027827 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023997 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.028127 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015110 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.017822 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.011969 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011954 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.008627 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008863 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.018689 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.019186 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.013811 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.027827 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.019792 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008902 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.012762 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.006799 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.010521 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008401 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007808 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.023997 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.028127 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.008902 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012762 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.015110 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017822 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.006799 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.010521 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011969 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.011954 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.008627 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.008863 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.018689 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.019186 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008401 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.007808 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.017131 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.029518 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.018823 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.014121 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.010911 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022820 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.010962 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008291 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006930 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.010370 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006544 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007110 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006925 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006544 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006925 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.006392 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2339160768 6.3651802386 2 0.3023684300 8.2278635213 3 0.3157635855 8.5923642445 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.014488583795966 @@ 2 2 -106.946036230604449 @@ 2 3 -106.932641075094040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3906 % Double Excitation Contribution : 7.6094 % ||T1||/||T2|| : 3.4845 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 | 31 | | 0.856184 | | 1 2 | 2 1 | 32 | | -0.311818 | | 1 2 | 3 1 | 33 | | 0.222425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074984 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.084420 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.061364 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061433 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062544 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.073141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192240 Printed all double excitations greater than 0.055170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4212 % Double Excitation Contribution : 7.5788 % ||T1||/||T2|| : 3.4921 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 | 16 | | 0.854656 | | 2 1 | 2 2 | 17 | | -0.406136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063523 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.079484 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.056374 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061051 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.078018 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.056298 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.055919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.192272 Printed all double excitations greater than 0.055059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6532 % Double Excitation Contribution : 7.3468 % ||T1||/||T2|| : 3.5513 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 | 31 | | 0.258967 | | 1 2 | 2 1 | 32 | | 0.819221 | | 1 2 | 3 1 | 33 | | 0.338255 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062310 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.086733 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.062044 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.073239 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.054741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.192513 Printed all double excitations greater than 0.054210 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2332294494 6.3464961579 2 0.3012588343 8.1976698862 3 0.3133889142 8.5277461507 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.015175211147792 @@ 2 2 -106.947145826314554 @@ 2 3 -106.935015746418060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2711 % Double Excitation Contribution (+/-): 0.8590 % / 1.8699 % ||T1||/||T2|| : 5.9703 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 | 31 | | 0.871022 | | 1 2 | 2 1 | 32 | | -0.331694 | | 1 2 | 3 1 | 33 | | 0.221185 | | 1 2 | 4 1 | 34 | | -0.206179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034124 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.042191 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.034098 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.037146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0502 % Double Excitation Contribution (+/-): 1.0371 % / 1.9127 % ||T1||/||T2|| : 5.7359 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 | 16 | | 0.867700 | | 2 1 | 2 2 | 17 | | -0.426197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.035388 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039854 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.036255 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.034350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3087 % Double Excitation Contribution (+/-): 0.8480 % / 1.8433 % ||T1||/||T2|| : 6.0130 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 | 31 | | 0.286282 | | 1 2 | 2 1 | 32 | | 0.821189 | | 1 2 | 3 1 | 33 | | 0.346246 | | 1 2 | 4 1 | 34 | | 0.212742 | | 1 2 | 6 1 | 36 | | -0.203600 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.040130 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.036537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032811 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2339160768 6.3651802386 2 0.3023684300 8.2278635213 3 0.3157635855 8.5923642445 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.014488583795966 @@ 3 2 -106.946036230604449 @@ 3 3 -106.932641075094040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3906 % Double Excitation Contribution : 7.6094 % ||T1||/||T2|| : 3.4845 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 | 37 | | 0.856184 | | 1 3 | 2 1 | 38 | | -0.311818 | | 1 3 | 3 1 | 39 | | 0.222425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062544 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.073141 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074984 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.084420 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.061364 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192240 Printed all double excitations greater than 0.055170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4212 % Double Excitation Contribution : 7.5788 % ||T1||/||T2|| : 3.4921 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 | 16 | | 0.854656 | | 3 1 | 2 2 | 17 | | -0.406136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061051 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.078018 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.056298 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063523 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.079484 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.056374 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.055919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.192272 Printed all double excitations greater than 0.055059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6532 % Double Excitation Contribution : 7.3468 % ||T1||/||T2|| : 3.5513 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 | 37 | | 0.258967 | | 1 3 | 2 1 | 38 | | 0.819221 | | 1 3 | 3 1 | 39 | | 0.338255 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.073239 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.054741 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062310 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.086733 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.062044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.192513 Printed all double excitations greater than 0.054210 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2332294494 6.3464961579 2 0.3012588343 8.1976698862 3 0.3133889142 8.5277461507 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.015175211147806 @@ 3 2 -106.947145826314554 @@ 3 3 -106.935015746418060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2711 % Double Excitation Contribution (+/-): 0.8590 % / 1.8699 % ||T1||/||T2|| : 5.9703 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 | 37 | | 0.871022 | | 1 3 | 2 1 | 38 | | -0.331694 | | 1 3 | 3 1 | 39 | | 0.221185 | | 1 3 | 4 1 | 40 | | -0.206179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.037146 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034124 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.042191 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.034098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0502 % Double Excitation Contribution (+/-): 1.0371 % / 1.9127 % ||T1||/||T2|| : 5.7359 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 | 16 | | 0.867700 | | 3 1 | 2 2 | 17 | | -0.426197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039513 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.035388 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039854 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.036255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.034350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3087 % Double Excitation Contribution (+/-): 0.8480 % / 1.8433 % ||T1||/||T2|| : 6.0130 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 | 37 | | 0.286282 | | 1 3 | 2 1 | 38 | | 0.821189 | | 1 3 | 3 1 | 39 | | 0.346246 | | 1 3 | 4 1 | 40 | | 0.212742 | | 1 3 | 6 1 | 42 | | -0.203600 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.036537 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.040130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032811 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3002884146 8.1712634236 2 0.3015436508 8.2054201392 3 0.3770590800 10.2602994960 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.948116245988118 @@ 4 2 -106.946861009745689 @@ 4 3 -106.871345580581476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4987 % Double Excitation Contribution : 7.5013 % ||T1||/||T2|| : 3.5116 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 | 28 | | 0.603211 | | 2 3 | 2 1 | 29 | | -0.289105 | | 3 2 | 1 1 | 13 | | 0.603271 | | 3 2 | 2 1 | 14 | | -0.289135 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.061347 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.061342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.192353 Printed all double excitations greater than 0.054777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7475 % Double Excitation Contribution : 7.2525 % ||T1||/||T2|| : 3.5761 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 | 28 | | 0.605747 | | 2 3 | 2 1 | 29 | | -0.286492 | | 3 2 | 1 1 | 13 | | -0.605678 | | 3 2 | 2 1 | 14 | | 0.286460 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.054539 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.061120 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.061128 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.054546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.192611 Printed all double excitations greater than 0.053861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3609 % Double Excitation Contribution : 7.6391 % ||T1||/||T2|| : 3.4771 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 | 28 | | 0.296382 | | 2 3 | 2 1 | 29 | | 0.592105 | | 3 2 | 1 1 | 13 | | 0.296256 | | 3 2 | 2 1 | 14 | | 0.591859 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.057250 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.057277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.192209 Printed all double excitations greater than 0.055278 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2986011618 8.1253509385 2 0.3012269098 8.1968011768 3 0.3758853453 10.2283605512 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.949803498819932 @@ 4 2 -106.947177750798204 @@ 4 3 -106.872519315243068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4461 % Double Excitation Contribution (+/-): 0.7461 % / 1.8079 % ||T1||/||T2|| : 6.1770 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 | 28 | | 0.610698 | | 2 3 | 2 1 | 29 | | -0.305820 | | 3 2 | 1 1 | 13 | | 0.610811 | | 3 2 | 2 1 | 14 | | -0.305878 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006544 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006543 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006924 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007109 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007108 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006923 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.013664 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010666 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022369 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014469 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012623 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009781 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009755 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009958 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010617 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015168 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016575 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014726 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015492 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008027 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008420 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010472 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011060 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006728 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007345 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.010936 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011796 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013393 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.014191 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013814 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021112 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023995 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027075 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.015112 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017099 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.011972 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.012417 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.008629 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009113 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.018693 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.019647 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.006456 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007024 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007549 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006642 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007000 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009467 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008901 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011101 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006801 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009031 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008401 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008422 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006772 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007768 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006631 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007357 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008325 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.011032 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.006773 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007769 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006632 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007358 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008326 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.011034 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016356 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023854 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.030567 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019547 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010326 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009957 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010615 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015165 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.016572 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014723 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015489 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008025 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008418 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.010470 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011058 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006726 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007343 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010934 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011794 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023850 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030561 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019543 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.013662 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010664 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022365 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006454 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007022 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007547 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010324 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012619 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009779 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009754 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.013391 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.014189 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014466 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006641 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006998 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021109 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027070 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017095 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.012415 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009111 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.019643 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016353 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013811 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009464 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011098 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009028 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008421 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023991 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008899 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015108 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006799 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.011970 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008627 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.018689 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.006392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3126 % Double Excitation Contribution (+/-): 0.7772 % / 1.9102 % ||T1||/||T2|| : 6.0175 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 | 28 | | 0.619760 | | 2 3 | 2 1 | 29 | | -0.294486 | | 3 2 | 1 1 | 13 | | -0.619632 | | 3 2 | 2 1 | 14 | | 0.294428 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006648 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006650 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007040 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007040 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007042 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007042 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013921 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.010867 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022777 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.015090 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012620 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009768 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009440 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.010158 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010818 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015458 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.016898 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.014994 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015765 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.008178 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.008574 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010645 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011246 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006855 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007486 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.011135 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.012008 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.013620 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.014432 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.014530 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021797 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.024987 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.027695 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015664 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.017405 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.012397 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.012567 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.008836 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.009181 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.019122 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.019905 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006824 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007315 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006769 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009749 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009006 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010828 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006998 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008969 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008224 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007999 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006890 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007906 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006745 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007485 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008467 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.011224 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.006889 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007905 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006743 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007484 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.008465 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.011222 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.018933 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.025279 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.031442 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.020083 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008647 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011376 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010160 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010821 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015461 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.016902 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014997 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015768 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008179 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008576 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.010647 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011248 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006857 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007488 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.011137 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.012011 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.025284 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031449 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020088 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.013924 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010869 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022782 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006825 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007316 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008647 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011378 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012623 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009770 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009441 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.013622 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.014434 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015092 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006771 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021800 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027701 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017409 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.012569 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009183 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.019909 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.018935 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014533 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009751 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010830 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008971 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008001 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.024993 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009008 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015668 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007000 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.012400 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008838 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.019126 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.006557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2018 % Double Excitation Contribution (+/-): 0.8651 % / 1.9331 % ||T1||/||T2|| : 5.8939 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 | 28 | | 0.317663 | | 2 3 | 2 1 | 29 | | 0.597790 | | 3 2 | 1 1 | 13 | | 0.317536 | | 3 2 | 2 1 | 14 | | 0.597544 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006715 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006934 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006937 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006718 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.007711 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012951 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008722 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.028678 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.019209 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.013025 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010875 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021164 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.009577 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.010382 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008099 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008421 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007024 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007174 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007657 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024695 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013179 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.015495 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016468 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.010184 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.008948 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.006961 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010480 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011524 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.009226 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.010251 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.013950 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.015215 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.014241 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.015284 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.007338 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.007699 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.010568 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.011234 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.010230 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.011049 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.013320 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.014117 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015626 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019422 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.023024 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.025251 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.012207 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.017212 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.011637 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.011817 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008914 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009452 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.017593 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018529 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009932 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015075 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018531 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.010591 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007438 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007154 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008058 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010670 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.017421 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021841 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.009580 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.010385 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008102 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008423 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007027 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015082 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.018537 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.010593 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.007714 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012957 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.009230 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.010256 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.013957 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.015223 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.014248 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.015292 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.007342 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.007702 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.010572 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.011238 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.017422 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021849 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.028693 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.019219 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.013030 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010879 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021171 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007177 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007660 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008727 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007440 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007156 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008060 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010674 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.010233 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.011053 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.013324 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.014121 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013185 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016474 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.008951 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.006964 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011529 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009938 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024702 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015628 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019429 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.025264 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.017221 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.011822 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009455 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018535 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015501 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.023036 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.010187 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.012215 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.011641 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008918 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010485 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.017598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.006691 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2484046605917882 Iter. 1: Coupled cluster CCSD energy : -107.2381767355357738 Iter. 2: Coupled cluster CCSD energy : -107.2411002764008430 Iter. 3: Coupled cluster CCSD energy : -107.2425774503851983 Iter. 4: Coupled cluster CCSD energy : -107.2424462731516996 Iter. 5: Coupled cluster CCSD energy : -107.2424115194174874 Iter. 6: Coupled cluster CCSD energy : -107.2424033021589764 Iter. 7: Coupled cluster CCSD energy : -107.2423961010807574 Iter. 8: Coupled cluster CCSD energy : -107.2423925511439791 Iter. 9: Coupled cluster CCSD energy : -107.2423927759949152 Iter. 10: Coupled cluster CCSD energy : -107.2423927941527211 Iter. 11: Coupled cluster CCSD energy : -107.2423928300598419 Iter. 12: Coupled cluster CCSD energy : -107.2423928355908203 CCSD energy converged to within 0.10D-07 is -107.242392835591 Final 2-norm of the CC vector function: 8.80037894D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9671935330 Total RSTAR energy: -107.2484046606 Total CCSD energy: -107.2423928356 +--------------------------------------------+ ! 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: 8890 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 0.2743455021 7.4653208642 2 0.3289586793 8.9514210128 3 0.3453314628 9.3969471140 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.968047333480129 @@ 1 2 -106.913434156246225 @@ 1 3 -106.897061372791512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4220 % Double Excitation Contribution : 4.5780 % ||T1||/||T2|| : 4.5655 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 | 29 | | 0.846574 | | 1 1 | 2 2 | 30 | | -0.346733 | | 1 1 | 3 2 | 31 | | 0.236531 | | 1 1 | 4 2 | 32 | | -0.215567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | 0.044073 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.049002 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.045007 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.049002 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.045007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3662 % Double Excitation Contribution : 4.6338 % ||T1||/||T2|| : 4.5366 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 | 57 | | -0.580136 | | 2 2 | 2 1 | 58 | | 0.336243 | | 3 3 | 1 1 | 72 | | 0.580136 | | 3 3 | 2 1 | 73 | | -0.336243 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.047355 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.047355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2203 % Double Excitation Contribution : 4.7797 % ||T1||/||T2|| : 4.4634 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 | 57 | | 0.624207 | | 2 2 | 2 1 | 58 | | -0.248712 | | 3 3 | 1 1 | 72 | | 0.624207 | | 3 3 | 2 1 | 73 | | -0.248712 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.047691 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.047691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.195162 Printed all double excitations greater than 0.043725 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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 0.2724704887 7.4142991531 2 0.3190645000 8.6821866978 3 0.3253923301 8.8543757131 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.969922346920768 @@ 1 2 -106.923328335570005 @@ 1 3 -106.917000505499573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3655 % Double Excitation Contribution (+/-): 0.4852 % / 1.1493 % ||T1||/||T2|| : 7.7577 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 | 29 | | 0.849191 | | 1 1 | 2 2 | 30 | | -0.358889 | | 1 1 | 3 2 | 31 | | 0.237120 | | 1 1 | 4 2 | 32 | | -0.233524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.006203 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.006173 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.010684 | | 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | -0.005597 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009176 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | 0.006500 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | 0.007218 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006393 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009362 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.009269 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.012387 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | 0.005192 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | -0.005425 | | 1 1 1 1 | 1 16 2 1 | 29 16 | (-) 422 | -0.007791 | | 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.006613 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010164 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.017687 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.019874 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.011656 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.016626 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.010226 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.016270 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.022005 | | 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.006962 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.005216 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.006933 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008367 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.006726 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.006894 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.009112 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.006013 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.005535 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006998 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.005286 | | 1 1 1 1 | 15 4 2 2 | 43 32 | (-) 935 | -0.005873 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | -0.010073 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.009690 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.011714 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.015204 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018410 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.020525 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.024660 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.015208 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.018285 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | 0.012280 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | 0.015690 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.010044 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.011758 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018534 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022620 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005613 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006349 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.005376 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.007648 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.008151 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.010517 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.005679 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.007501 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.006728 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.007831 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.009685 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.005612 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005317 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.006319 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.005344 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.006255 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.005662 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.006608 | | 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | -0.005905 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | -0.010073 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.009690 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.011714 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.015204 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018410 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.020525 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.024660 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.015208 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.018285 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | 0.012280 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | 0.015690 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.010044 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.011758 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018534 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022620 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005613 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006349 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.005376 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.007648 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.008151 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.010517 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.005679 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.007501 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.006728 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.007831 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.009685 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.005612 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005317 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.006319 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.005344 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.006255 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.005662 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.006608 | | 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | -0.005905 | | 1 2 2 1 | 1 10 1 1 | 31 10 | (-) 4216 | 0.005121 | | 1 3 3 1 | 1 10 1 1 | 37 10 | (-) 6497 | 0.005121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.005114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6547 % Double Excitation Contribution (+/-): 0.4859 % / 0.8594 % ||T1||/||T2|| : 8.5636 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 | 57 | | 0.554071 | | 2 2 | 2 1 | 58 | | -0.365593 | | 3 3 | 1 1 | 72 | | 0.554071 | | 3 3 | 2 1 | 73 | | -0.365593 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005718 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005639 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005296 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008519 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005342 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.005174 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.005674 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008173 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.009043 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.004955 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.004934 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.008890 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.009785 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006325 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006818 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.005058 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.005750 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006506 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007404 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | 0.004943 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005349 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.005248 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007003 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008310 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.004899 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008713 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010214 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006245 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007112 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005718 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005639 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005296 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008519 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005342 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.005174 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.005674 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.008173 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.009043 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.004955 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.004934 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.008890 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.009785 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.006325 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.006818 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.005058 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.005750 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.006506 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007404 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | 0.004943 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.005349 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.005248 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007003 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008310 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.004899 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008713 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010214 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006245 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007112 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.008403 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.017676 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.012335 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.011662 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.009094 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019154 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008859 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.006798 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.007485 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.006280 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011656 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005470 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.013433 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014533 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.006706 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.015720 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.014033 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.010735 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.009601 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.007858 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.008996 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.005901 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006786 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012286 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014565 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014533 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.006706 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.013968 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011352 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.006970 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009291 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.005358 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005186 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.005728 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.004806 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.004805 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007458 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008676 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.015720 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.014033 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011352 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.006970 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008054 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.004719 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.010735 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009601 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009291 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.005358 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.004719 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.005418 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.007858 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.008996 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005186 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.005728 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.005901 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006786 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.004806 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.004805 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012286 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014565 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007458 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008676 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.008403 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.017676 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012335 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.011662 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.009094 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019154 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008859 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.006798 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.007485 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.006280 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011656 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005470 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006442 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006993 | | 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004664 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006993 | | 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | -0.004664 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006442 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006993 | | 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | -0.004664 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006993 | | 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.004639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5570 % Double Excitation Contribution (+/-): 0.3238 % / 1.1192 % ||T1||/||T2|| : 8.2644 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 | 57 | | 0.575758 | | 2 2 | 2 1 | 58 | | -0.353102 | | 3 3 | 1 1 | 72 | | -0.575758 | | 3 3 | 2 1 | 73 | | 0.353102 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006139 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006040 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005374 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008980 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005332 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.005149 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.005953 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008259 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.009734 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.005180 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.008911 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.010316 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.005714 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006826 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.005129 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.006035 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006660 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007768 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005304 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.005520 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007182 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008686 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008904 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010665 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005837 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006957 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006139 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006040 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005374 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008980 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005332 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.005149 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.005953 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.008259 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.009734 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.005180 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008911 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.010316 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.005714 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.006826 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.005129 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006035 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006660 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007768 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005304 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.005520 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007182 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008686 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008904 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010665 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005837 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006957 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.009174 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018882 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.013100 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.012243 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.009521 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020028 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009025 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.006842 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.007396 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.006186 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011378 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.004836 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.016040 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.006355 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.017142 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.012967 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.018816 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.008690 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.012990 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008019 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.009772 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.005832 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.007489 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012621 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015473 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.006355 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.017142 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.015709 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006118 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.012708 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.010371 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.004905 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006012 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.005492 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006939 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008760 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.012967 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.018816 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006118 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012708 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.008447 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (-) 2834 | 0.005029 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.008690 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.012990 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.010371 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (-) 2761 | 0.005029 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.005755 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008019 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009772 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.004905 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006012 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.005832 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.007489 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.005492 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.012621 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.015473 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.006939 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008760 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.009174 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.018882 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.013100 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.012243 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.009521 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.020028 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009025 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.006842 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.007396 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.006186 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011378 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.004836 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006711 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007273 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007161 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006711 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007161 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.004805 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.2658807876 7.2349842650 2 0.3392306492 9.2309355304 3 0.3469823045 9.4418688016 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.976512048005475 @@ 2 2 -106.903162186420900 @@ 2 3 -106.895410531096744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2134 % Double Excitation Contribution : 4.7866 % ||T1||/||T2|| : 4.4600 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 | 31 | | 0.849750 | | 1 2 | 2 1 | 32 | | -0.344102 | | 1 2 | 3 1 | 33 | | 0.226758 | | 1 2 | 4 1 | 34 | | -0.218697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.047271 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.062324 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.046674 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058834 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.048896 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.044549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4639 % Double Excitation Contribution : 4.5361 % ||T1||/||T2|| : 4.5875 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 | 16 | | 0.815011 | | 2 1 | 2 2 | 17 | | -0.481632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.049372 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.044317 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.047842 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.043827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3877 % Double Excitation Contribution : 4.6123 % ||T1||/||T2|| : 4.5477 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 | 31 | | 0.285803 | | 1 2 | 2 1 | 32 | | 0.790390 | | 1 2 | 3 1 | 33 | | 0.387644 | | 1 2 | 4 1 | 34 | | 0.197190 | | 1 2 | 6 1 | 36 | | -0.215501 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.060470 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.057590 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.046665 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.044251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.042952 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.2630422663 7.1577441727 2 0.3368555134 9.1663047971 3 0.3433956778 9.3442717258 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.979350569257420 @@ 2 2 -106.905537322236086 @@ 2 3 -106.898997157748852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4418 % Double Excitation Contribution (+/-): 0.3868 % / 1.1714 % ||T1||/||T2|| : 7.9484 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 | 31 | | 0.848649 | | 1 2 | 2 1 | 32 | | -0.368852 | | 1 2 | 3 1 | 33 | | 0.220449 | | 1 2 | 4 1 | 34 | | -0.244243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.030359 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.029152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4528 % Double Excitation Contribution (+/-): 0.4349 % / 1.1123 % ||T1||/||T2|| : 7.9770 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 | 16 | | 0.813303 | | 2 1 | 2 2 | 17 | | -0.501371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.009694 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.009692 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005428 | | 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | -0.005951 | | 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006271 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.006073 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009178 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005965 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008610 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.010098 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011714 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005085 | | 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.007701 | | 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006198 | | 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006240 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010044 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.008955 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.016493 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.018639 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.023977 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.012368 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.016240 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | 0.012058 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.015092 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.008544 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.010242 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.018335 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.021950 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005377 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005923 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009680 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.011156 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.014690 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.016992 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.020342 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.023940 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.013765 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.016252 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.011819 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.014896 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.008586 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.010213 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.018222 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.021884 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005279 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005924 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.009818 | | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.011849 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | 0.006621 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009867 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.005261 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.009034 | | 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.012945 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010142 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.009059 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.013928 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.006819 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011181 | | 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.008879 | | 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | -0.006815 | | 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | -0.005952 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.010038 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.017425 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.018567 | | 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | -0.011620 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.015079 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.011076 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.015778 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.020205 | | 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | -0.006516 | | 1 1 2 1 | 8 22 1 1 | 38 22 | (-) 1382 | 0.005393 | | 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | -0.005555 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | -0.006109 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | 0.006925 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | -0.007529 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.009288 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.006018 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.007255 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.010249 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.012382 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | 0.005800 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.006846 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009339 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.010932 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.011712 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.014092 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.009468 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.011065 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | -0.007158 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | 0.009052 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.006201 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.007140 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.010118 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.012385 | | 1 1 2 1 | 19 24 1 1 | 49 24 | (-) 1521 | 0.005180 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.006134 | | 4 1 3 1 | 6 24 1 1 | 64 24 | (-) 1536 | 0.005554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.004975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4873 % Double Excitation Contribution (+/-): 0.3736 % / 1.1391 % ||T1||/||T2|| : 8.0689 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 | 31 | | 0.327377 | | 1 2 | 2 1 | 32 | | 0.772267 | | 1 2 | 3 1 | 33 | | 0.394606 | | 1 2 | 4 1 | 34 | | 0.219805 | | 1 2 | 6 1 | 36 | | -0.243964 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.027542 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024598 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.2658807876 7.2349842650 2 0.3392306492 9.2309355304 3 0.3469823045 9.4418688016 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.976512048005475 @@ 3 2 -106.903162186420900 @@ 3 3 -106.895410531096744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2134 % Double Excitation Contribution : 4.7866 % ||T1||/||T2|| : 4.4600 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 | 37 | | 0.849750 | | 1 3 | 2 1 | 38 | | -0.344102 | | 1 3 | 3 1 | 39 | | 0.226758 | | 1 3 | 4 1 | 40 | | -0.218697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.048896 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.044549 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.047271 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.062324 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.046674 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4639 % Double Excitation Contribution : 4.5361 % ||T1||/||T2|| : 4.5875 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 | 16 | | 0.815011 | | 3 1 | 2 2 | 17 | | -0.481632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.047842 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.043827 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.049372 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.044317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3877 % Double Excitation Contribution : 4.6123 % ||T1||/||T2|| : 4.5477 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 | 37 | | 0.285803 | | 1 3 | 2 1 | 38 | | 0.790390 | | 1 3 | 3 1 | 39 | | 0.387644 | | 1 3 | 4 1 | 40 | | 0.197190 | | 1 3 | 6 1 | 42 | | -0.215501 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.046665 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.044251 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.060470 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.057590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.042952 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.2630422663 7.1577441727 2 0.3368555134 9.1663047971 3 0.3433956778 9.3442717258 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.979350569257420 @@ 3 2 -106.905537322236086 @@ 3 3 -106.898997157748852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4418 % Double Excitation Contribution (+/-): 0.3868 % / 1.1714 % ||T1||/||T2|| : 7.9484 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 | 37 | | 0.848649 | | 1 3 | 2 1 | 38 | | -0.368852 | | 1 3 | 3 1 | 39 | | 0.220449 | | 1 3 | 4 1 | 40 | | -0.244243 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.030359 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.029152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4528 % Double Excitation Contribution (+/-): 0.4349 % / 1.1123 % ||T1||/||T2|| : 7.9770 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 | 16 | | 0.813303 | | 3 1 | 2 2 | 17 | | -0.501371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.009692 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.009694 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005428 | | 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | -0.005952 | | 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006271 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.006073 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009178 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005965 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008610 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.010098 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011714 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005085 | | 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.007701 | | 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006198 | | 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006240 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.011156 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.016992 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.023940 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.016252 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.014896 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.010213 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.021884 | | 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005924 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010044 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.008955 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.016493 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.018639 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.023977 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.012368 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.016240 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.012058 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.015092 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.008544 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.010242 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.018335 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.021950 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005377 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005923 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.009818 | | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.011849 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | 0.006621 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009867 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.005261 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.009034 | | 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.012945 | | 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006846 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010932 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.014092 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011065 | | 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.009052 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.007140 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.012385 | | 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.008879 | | 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | -0.006815 | | 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | -0.005951 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.010038 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.017425 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.018567 | | 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | -0.011620 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.015079 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.011076 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.015778 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.020205 | | 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | -0.006516 | | 1 1 3 1 | 2 22 1 1 | 38 22 | (-) 1382 | 0.005393 | | 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | -0.005555 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | -0.006109 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | 0.006925 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.006134 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010142 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.009059 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.013928 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.006819 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.011181 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | -0.007529 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | 0.009288 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.006018 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.007255 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.010249 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.012382 | | 1 1 3 1 | 13 24 1 1 | 49 24 | (-) 1521 | 0.005554 | | 1 1 3 1 | 28 24 1 1 | 64 24 | (-) 1536 | 0.005180 | | 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | -0.005800 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009339 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.011712 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.009468 | | 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | 0.007158 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.006201 | | 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.010118 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009680 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.014690 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.020342 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.013765 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | -0.011819 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.008586 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.018222 | | 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.004975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4873 % Double Excitation Contribution (+/-): 0.3736 % / 1.1391 % ||T1||/||T2|| : 8.0689 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 | 37 | | 0.327377 | | 1 3 | 2 1 | 38 | | 0.772267 | | 1 3 | 3 1 | 39 | | 0.394606 | | 1 3 | 4 1 | 40 | | 0.219805 | | 1 3 | 6 1 | 42 | | -0.243964 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.027542 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024598 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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 0.3289577919 8.9513968643 2 0.3302973725 8.9878487072 3 0.4104497481 11.1689057949 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.913435043690797 @@ 4 2 -106.912095463069846 @@ 4 3 -106.831943087474812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1869 % Double Excitation Contribution : 4.8131 % ||T1||/||T2|| : 4.4471 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 | 28 | | 0.579585 | | 2 3 | 2 1 | 29 | | -0.335926 | | 3 2 | 1 1 | 13 | | 0.579586 | | 3 2 | 2 1 | 14 | | -0.335927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013531 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013531 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014639 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014510 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014510 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014639 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.024825 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.019575 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.040441 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009430 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.018464 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.024561 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.018994 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.014317 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.012507 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021849 | | 4 1 1 1 | 3 3 1 2 | 3 31 | 5359 | -0.010363 | | 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | -0.011908 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.019530 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.020653 | | 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | 0.012115 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.015555 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.011135 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017457 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.021379 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026256 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.035102 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.024042 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019765 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.014882 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031161 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.009720 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.012816 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.009990 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.008971 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.013094 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013000 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017533 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.020187 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.016284 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.011636 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.010135 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016497 | | 3 1 2 1 | 6 3 1 2 | 18 31 | 5374 | -0.009281 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012366 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012170 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.018074 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012366 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.012170 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.018074 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.021294 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.031381 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.042976 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.029935 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.010114 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014070 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.019850 | | 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | -0.011908 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.019530 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.020653 | | 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | 0.012115 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.015555 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.011135 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017457 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.031381 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.042976 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.029935 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.024825 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.019575 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.040441 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009430 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.009720 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.012816 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.009990 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014070 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.019850 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.024561 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.018994 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.014317 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.012507 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021849 | | 4 2 1 2 | 6 6 1 1 | 6 62 | 6664 | -0.010363 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.021379 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.018464 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.010114 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.008971 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.013094 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026256 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.035102 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.024042 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.019765 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.014882 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031161 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.021294 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013000 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017533 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020187 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.016284 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.011636 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.010135 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016497 | | 2 2 3 2 | 6 5 1 1 | 33 61 | 6649 | -0.009281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.008775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4303 % Double Excitation Contribution : 4.5697 % ||T1||/||T2|| : 4.5698 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 | 28 | | 0.581609 | | 2 3 | 2 1 | 29 | | -0.334494 | | 3 2 | 1 1 | 13 | | -0.581613 | | 3 2 | 2 1 | 14 | | 0.334496 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013585 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013585 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014715 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014715 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.008600 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.008600 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014715 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.008600 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014715 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.008600 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.024741 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.019468 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.040396 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.009411 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.018246 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.023143 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.018065 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.013995 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.012220 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.021482 | | 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | 0.011938 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.019628 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020720 | | 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | -0.012160 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.015619 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.011179 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017529 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.021466 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026030 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.034998 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.023992 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019824 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.014953 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.031342 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.009715 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.012774 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.009979 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.008950 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.013079 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012534 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.016875 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.019775 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.015896 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | 0.011580 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.010126 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.016562 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008688 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012385 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012174 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.018129 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008688 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012385 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012174 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.018129 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.018246 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.029645 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.042319 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029439 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.010064 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.008919 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.016875 | | 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | -0.011938 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.019628 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.020720 | | 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | 0.012160 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.015619 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.011179 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017529 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029645 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.042319 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.029438 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.024741 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.019468 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.040396 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009411 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.009715 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.012774 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.009979 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.008919 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.016875 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023143 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.018065 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.013995 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.012220 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021482 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.021466 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.018246 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.010064 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.008950 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.013079 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026030 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.034998 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.023992 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.019824 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.014953 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031342 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018246 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012534 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.016875 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.019775 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.015895 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.011580 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.010126 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195377 Printed all double excitations greater than 0.008551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3092 % Double Excitation Contribution : 4.6908 % ||T1||/||T2|| : 4.5076 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 | 28 | | 0.361110 | | 2 3 | 2 1 | 29 | | 0.562920 | | 3 2 | 1 1 | 13 | | 0.361029 | | 3 2 | 2 1 | 14 | | 0.562794 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | -0.013134 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | -0.013137 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008983 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.009089 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014231 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014092 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.009091 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014095 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008985 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014234 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.015519 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.011261 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.026592 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.011294 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.040807 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.030513 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.024018 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019934 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.038482 | | 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.009085 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.011791 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | -0.010833 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.010772 | | 4 1 1 1 | 5 5 2 2 | 11 33 | 5451 | 0.009399 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.013603 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.012196 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.009028 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.008869 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.011896 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.012953 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.012570 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.021894 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.012374 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.012086 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020757 | | 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | -0.011835 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.017972 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.020715 | | 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | 0.011298 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015883 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.009398 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016428 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.021580 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013749 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.028069 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.032929 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025332 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | 0.019138 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015677 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.029417 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.011448 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.010106 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011652 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011650 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.013171 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.016727 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.027026 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.016816 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.011845 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.012007 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017503 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | 0.008715 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.017391 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.032424 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.013606 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.012199 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.009030 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.008871 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.011899 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.016731 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.027033 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.016820 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.015523 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.011264 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.026598 | | 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | -0.011837 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.017976 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.020720 | | 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | 0.011300 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.015886 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.017395 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.032431 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.040816 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.030520 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.024023 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019939 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.038490 | | 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.009087 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.011793 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | -0.010835 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.010774 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012956 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.011297 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.011848 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.012009 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017507 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.009400 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016432 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.021585 | | 3 2 2 2 | 2 8 1 1 | 14 64 | 6756 | 0.009401 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.012573 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.021899 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.012377 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.012089 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020762 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.013173 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | 0.008717 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.013753 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.028076 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.032936 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025338 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.019143 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015681 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.029424 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.011450 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.010108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.008663 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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 0.3253899340 8.8543105123 2 0.3297890003 8.9740151957 3 0.4087967413 11.1239251903 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.917002901586116 @@ 4 2 -106.912603835278190 @@ 4 3 -106.833596094326481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5570 % Double Excitation Contribution (+/-): 0.3238 % / 1.1192 % ||T1||/||T2|| : 8.2643 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 | 28 | | 0.575754 | | 2 3 | 2 1 | 29 | | -0.353106 | | 3 2 | 1 1 | 13 | | 0.575752 | | 3 2 | 2 1 | 14 | | -0.353106 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006711 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006712 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007162 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007274 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007274 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007162 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012276 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.009684 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020073 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007116 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012116 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009370 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.007434 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.006485 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011504 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.005148 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.005953 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.008259 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.009733 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008912 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010316 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005130 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006036 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006661 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007769 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.005520 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007183 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.008686 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008904 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010665 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.006355 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011769 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012968 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016839 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.008691 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.011545 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008019 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009738 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.005831 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007325 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012621 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015427 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.005181 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.005714 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006826 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005304 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.005837 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006958 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007055 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006118 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.009618 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.007843 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.004905 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.005975 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.005195 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006940 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008635 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006139 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006040 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005374 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008980 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006139 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006040 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005374 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008980 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008924 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014547 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020856 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.014545 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005332 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008656 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.005148 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.005953 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008259 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.009733 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008912 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010316 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005130 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.006036 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006661 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007769 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.005520 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007183 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008686 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014547 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020856 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.014545 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.012276 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009684 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020073 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.005181 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.005714 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006826 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005304 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008656 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012116 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009370 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.007434 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.006485 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011504 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008904 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.010665 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007116 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005332 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005837 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006958 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011769 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016839 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.011545 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009738 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007325 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015427 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008924 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.006355 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007055 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009618 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007843 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.005975 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.005195 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008635 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012968 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006118 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.008691 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008019 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.004905 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.005831 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012621 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.004805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4771 % Double Excitation Contribution (+/-): 0.3376 % / 1.1853 % ||T1||/||T2|| : 8.0415 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 | 28 | | 0.589409 | | 2 3 | 2 1 | 29 | | -0.341043 | | 3 2 | 1 1 | 13 | | -0.589408 | | 3 2 | 2 1 | 14 | | 0.341043 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006895 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006895 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007368 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007368 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007368 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007368 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.012635 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.009976 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020620 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.007411 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012349 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009498 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.007287 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006377 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011190 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | -0.005011 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.005258 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006075 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.008423 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.009949 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009089 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010519 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.005245 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006164 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006776 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007920 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005662 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007348 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008880 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009077 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010881 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.006816 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012199 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.013694 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.017346 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009163 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.011849 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008462 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009946 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.006093 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.007449 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.013137 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015718 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.004952 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.005493 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006559 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005101 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005595 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006676 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007097 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006230 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009416 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.007758 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005059 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.005748 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.004990 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006903 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008195 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006289 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006191 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005495 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009186 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006289 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006191 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005495 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009186 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010708 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.015831 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.021767 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015173 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005133 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006965 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009820 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.005258 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.006075 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008423 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.009949 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009089 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010519 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005245 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.006164 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006776 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007920 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.005662 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007348 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008880 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015831 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021767 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.015173 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.012635 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009976 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020620 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.004952 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.005494 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006559 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005101 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006965 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009820 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012349 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009498 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.007287 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.006377 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011190 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005011 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009077 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.010881 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007411 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005133 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005595 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006676 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012199 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017346 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.011849 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009946 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007449 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015718 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010708 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.006816 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007097 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009416 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007758 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.005748 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.004990 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008195 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013694 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006230 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009163 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008462 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005059 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006093 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013137 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.004936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4638 % Double Excitation Contribution (+/-): 0.3736 % / 1.1627 % ||T1||/||T2|| : 8.0059 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 | 28 | | 0.386769 | | 2 3 | 2 1 | 29 | | 0.555818 | | 3 2 | 1 1 | 13 | | 0.386794 | | 3 2 | 2 1 | 14 | | 0.555859 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006477 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006476 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006911 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007036 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007035 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006911 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008363 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006139 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014210 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.019945 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014117 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.011772 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009702 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018990 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.005413 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.006216 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.007215 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.005752 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006529 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.005327 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006332 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.005739 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006930 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013549 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008855 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.010700 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.011865 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.007763 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.007395 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.005508 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.006551 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009237 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011105 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.005892 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007574 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008923 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008636 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.010291 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.005609 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006751 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007880 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006652 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008140 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.008912 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.010705 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.008910 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010559 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.012854 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.016017 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006668 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011394 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007737 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.009334 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.005889 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007566 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011726 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014498 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006227 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006227 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006013 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010657 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.014582 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.009624 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.005860 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005905 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005163 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008650 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010209 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013355 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.006215 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.007215 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.005751 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006529 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.005326 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006331 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010656 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.014581 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009623 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008362 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006139 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014209 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.005891 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007574 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008922 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008635 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010290 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.005608 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006750 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007879 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010208 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013354 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.019943 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014116 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.011771 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.009701 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018988 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.005413 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.005738 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006930 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.005859 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005905 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005162 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008649 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006651 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008139 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.008911 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.010704 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008855 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.011864 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.007394 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.006550 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011104 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006012 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013548 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.008910 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010558 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.016016 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011393 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.009334 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007566 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014497 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.010700 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.012853 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.007763 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006667 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.005508 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007736 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.005888 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009237 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.004958 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2423928355908203 Iter. 1: Coupled cluster CC3 energy : -107.2511515739632273 Iter. 2: Coupled cluster CC3 energy : -107.2506056417232259 Iter. 3: Coupled cluster CC3 energy : -107.2507067866187498 Iter. 4: Coupled cluster CC3 energy : -107.2507658723092305 Iter. 5: Coupled cluster CC3 energy : -107.2507711410443676 Iter. 6: Coupled cluster CC3 energy : -107.2507658781659785 Iter. 7: Coupled cluster CC3 energy : -107.2507663075220989 Iter. 8: Coupled cluster CC3 energy : -107.2507667763069605 Iter. 9: Coupled cluster CC3 energy : -107.2507666460914066 Iter. 10: Coupled cluster CC3 energy : -107.2507666919381535 Iter. 11: Coupled cluster CC3 energy : -107.2507666949681919 CC3 energy converged to within 0.10D-07 is -107.250766694968 Final 2-norm of the CC vector function: 6.99820142D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9671935330 Total RSTAR energy: -107.2423928356 Total CC3 energy: -107.2507666950 +--------------------------------------------+ ! 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: 8890 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= 0.345331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2704922309 7.3604680219 2 0.3287454362 8.9456183706 3 0.3425250775 9.3205814861 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.980274464029890 @@ 1 2 -106.922021258810702 @@ 1 3 -106.908241617440908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2291 % Double Excitation Contribution : 8.7709 % ||T1||/||T2|| : 3.2251 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 | 29 | | 0.829213 | | 1 1 | 2 2 | 30 | | -0.332485 | | 1 1 | 3 2 | 31 | | 0.238869 | | 1 1 | 4 2 | 32 | | -0.207907 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068711 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.081889 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068711 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.081889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191028 Printed all double excitations greater than 0.059231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3961 % Double Excitation Contribution : 7.6039 % ||T1||/||T2|| : 3.4859 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 | 57 | | -0.569746 | | 2 2 | 2 1 | 58 | | 0.332915 | | 3 3 | 1 1 | 72 | | 0.569746 | | 3 3 | 2 1 | 73 | | -0.332915 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064666 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.065779 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064666 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.065779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.192246 Printed all double excitations greater than 0.055150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1525 % Double Excitation Contribution : 8.8475 % ||T1||/||T2|| : 3.2098 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 | 57 | | 0.609664 | | 2 2 | 2 1 | 58 | | -0.258184 | | 3 3 | 1 1 | 72 | | 0.609664 | | 3 3 | 2 1 | 73 | | -0.258184 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065629 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068071 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.064426 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065629 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.068071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.190948 Printed all double excitations greater than 0.059489 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= 0.342525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270501 7.360702 2 0.328750 8.945747 3 0.342532 9.320780 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.908234322126560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2392 % Double Excitation Contribution : 8.7608 % ||T1||/||T2|| : 3.2271 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 | 29 | | 0.829267 | | 1 1 | 2 2 | 30 | | -0.332498 | | 1 1 | 3 2 | 31 | | 0.238878 | | 1 1 | 4 2 | 32 | | -0.207905 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068643 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.081826 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068643 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.081826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191038 Printed all double excitations greater than 0.059197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4024 % Double Excitation Contribution : 7.5976 % ||T1||/||T2|| : 3.4874 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 | 57 | | -0.569791 | | 2 2 | 2 1 | 58 | | 0.332885 | | 3 3 | 1 1 | 72 | | 0.569791 | | 3 3 | 2 1 | 73 | | -0.332885 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064620 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.065753 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064620 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.065753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.192252 Printed all double excitations greater than 0.055128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1620 % Double Excitation Contribution : 8.8380 % ||T1||/||T2|| : 3.2117 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 | 57 | | 0.609697 | | 2 2 | 2 1 | 58 | | -0.258197 | | 3 3 | 1 1 | 72 | | 0.609697 | | 3 3 | 2 1 | 73 | | -0.258197 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065579 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068033 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.064360 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065579 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.068033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.190958 Printed all double excitations greater than 0.059458 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= 0.328750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270528 7.361441 2 0.328750 8.945729 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.922017189969452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2887 % Double Excitation Contribution : 8.7113 % ||T1||/||T2|| : 3.2372 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 | 29 | | 0.829500 | | 1 1 | 2 2 | 30 | | -0.332586 | | 1 1 | 3 2 | 31 | | 0.238926 | | 1 1 | 4 2 | 32 | | -0.207956 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068266 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.081482 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068266 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.081482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4306 % Double Excitation Contribution : 7.5694 % ||T1||/||T2|| : 3.4944 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 | 57 | | -0.569934 | | 2 2 | 2 1 | 58 | | 0.332854 | | 3 3 | 1 1 | 72 | | 0.569934 | | 3 3 | 2 1 | 73 | | -0.332854 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064406 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.065599 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064406 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.065599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.192282 Printed all double excitations greater than 0.055025 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270670 7.365308 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270670 7.365316 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.980096305958213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4843 % Double Excitation Contribution : 8.5157 % ||T1||/||T2|| : 3.2777 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 | 29 | | 0.830264 | | 1 1 | 2 2 | 30 | | -0.333232 | | 1 1 | 3 2 | 31 | | 0.238898 | | 1 1 | 4 2 | 32 | | -0.208444 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066769 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.080122 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066769 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.080122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191295 Printed all double excitations greater than 0.058363 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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= 0.325392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2691131636 7.3229416917 2 0.3205663643 8.7230545050 3 0.3259771307 8.8702889476 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.981653531329854 @@ 1 2 -106.930200330622171 @@ 1 3 -106.924789564250688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5124 % Double Excitation Contribution (+/-): 1.2325 % / 2.2551 % ||T1||/||T2|| : 5.2605 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 | 29 | | 0.844776 | | 1 1 | 2 2 | 30 | | -0.347864 | | 1 1 | 3 2 | 31 | | 0.242939 | | 1 1 | 4 2 | 32 | | -0.226550 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.041518 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.041518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6442 % Double Excitation Contribution (+/-): 1.0118 % / 1.3441 % ||T1||/||T2|| : 6.4380 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 | 57 | | 0.554582 | | 2 2 | 2 1 | 58 | | -0.362175 | | 3 3 | 1 1 | 72 | | 0.554582 | | 3 3 | 2 1 | 73 | | -0.362175 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007001 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006543 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009165 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009217 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009560 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006195 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013455 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.014229 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007626 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007342 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013131 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013852 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008765 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009140 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006858 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007506 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008391 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009290 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | 0.006154 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006510 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006189 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008070 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009449 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009678 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011220 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006882 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007732 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007001 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006543 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009165 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.009217 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.009560 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006195 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.013455 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014229 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.007626 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007342 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.013131 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.013852 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008765 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009140 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.006858 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.007506 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008391 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009290 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | 0.006154 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006510 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006189 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008070 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009449 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009678 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011220 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006882 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007732 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013178 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.025434 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.017351 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013658 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010905 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021086 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012362 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009131 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008658 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007423 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012622 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.026409 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026698 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011753 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.025628 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.022156 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017295 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.014771 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009823 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011068 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007633 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008533 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013871 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016393 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026698 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011753 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023647 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.017211 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010614 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.013787 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.007798 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006195 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006946 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008076 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009576 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.025628 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.022156 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.017211 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010614 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010386 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006144 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017295 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.014771 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.013787 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007798 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006144 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006992 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.009823 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.011068 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006195 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006946 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007633 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.008533 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013871 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016393 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008076 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009576 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013178 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.025434 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017351 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013658 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.010905 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021086 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012362 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009131 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008658 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007423 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012622 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006831 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007461 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007461 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006831 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007461 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.006139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4687 % Double Excitation Contribution (+/-): 0.5992 % / 1.9321 % ||T1||/||T2|| : 6.2053 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 | 57 | | 0.573458 | | 2 2 | 2 1 | 58 | | -0.350668 | | 3 3 | 1 1 | 72 | | -0.573458 | | 3 3 | 2 1 | 73 | | 0.350668 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007490 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007002 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009630 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009349 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009988 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013670 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.015256 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.006890 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007724 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013257 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014560 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008105 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009194 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006970 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007859 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008591 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009729 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006499 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006485 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008254 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009849 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009851 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011686 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006467 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007621 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007490 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.007002 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009630 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.009349 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.009988 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.013670 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.015256 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006890 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007724 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.013257 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.014560 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008105 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009194 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.006970 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.007859 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008591 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009729 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006499 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006485 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008254 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009849 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009851 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011686 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006467 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007621 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014268 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027036 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018352 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.014301 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.011393 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021980 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012636 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009224 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008621 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007370 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012407 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.029219 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011825 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029402 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021579 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.028923 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.014101 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.019744 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.010166 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011800 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007566 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.009357 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014362 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017190 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011825 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029402 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.025095 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009873 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.018380 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.007272 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.014718 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007007 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.006701 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007819 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009434 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.021579 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.028923 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.009873 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.018380 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010465 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.014101 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.019744 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007272 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.014718 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.007158 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.010166 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.011800 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007007 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.007566 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.009357 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.006701 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014362 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017190 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007819 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009434 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.014268 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.027036 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.018352 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.014301 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.011393 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.021980 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012636 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009224 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008621 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.007370 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012407 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007085 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007729 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007621 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007085 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007621 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.006364 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= 0.325977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269120 7.323132 2 0.320571 8.723185 3 0.325982 8.870422 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.924784691855791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5124 % Double Excitation Contribution (+/-): 1.2325 % / 2.2551 % ||T1||/||T2|| : 5.2605 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 | 29 | | 0.844776 | | 1 1 | 2 2 | 30 | | -0.347864 | | 1 1 | 3 2 | 31 | | 0.242939 | | 1 1 | 4 2 | 32 | | -0.226550 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.041518 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.041518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6442 % Double Excitation Contribution (+/-): 1.0118 % / 1.3441 % ||T1||/||T2|| : 6.4380 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 | 57 | | 0.554582 | | 2 2 | 2 1 | 58 | | -0.362175 | | 3 3 | 1 1 | 72 | | 0.554582 | | 3 3 | 2 1 | 73 | | -0.362175 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007001 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006543 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009165 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009217 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009560 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006195 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013455 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.014229 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007626 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007342 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013131 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013852 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008765 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009140 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006858 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007506 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008391 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009290 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | 0.006154 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006510 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006189 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008070 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009449 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009678 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011220 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006882 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007732 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007001 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006543 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009165 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.009217 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.009560 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006195 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.013455 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014229 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.007626 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007342 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.013131 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.013852 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008765 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009140 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.006858 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.007506 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008391 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009290 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | 0.006154 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006510 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006189 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008070 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009449 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009678 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011220 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006882 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007732 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013178 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.025434 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.017351 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013658 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010905 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021086 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012362 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009131 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008658 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007423 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012622 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.026409 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026698 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011753 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.025628 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.022156 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017295 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.014771 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009823 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011068 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007633 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008533 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013871 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016393 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026698 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011753 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023647 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.017211 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010614 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.013787 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.007798 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006195 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006946 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008076 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009576 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.025628 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.022156 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.017211 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010614 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010386 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006144 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017295 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.014771 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.013787 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007798 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006144 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006992 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.009823 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.011068 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006195 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006946 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007633 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.008533 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013871 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016393 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008076 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009576 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013178 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.025434 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017351 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013658 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.010905 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021086 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012362 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009131 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008658 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007423 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012622 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006831 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007461 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007461 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006831 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007461 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.006139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4687 % Double Excitation Contribution (+/-): 0.5992 % / 1.9321 % ||T1||/||T2|| : 6.2053 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 | 57 | | 0.573458 | | 2 2 | 2 1 | 58 | | -0.350668 | | 3 3 | 1 1 | 72 | | -0.573458 | | 3 3 | 2 1 | 73 | | 0.350668 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007490 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007002 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009630 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009349 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009988 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013670 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.015256 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.006890 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007724 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013257 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014560 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008105 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009194 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006970 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007859 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008591 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009729 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006499 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006485 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008254 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009849 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009851 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011686 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006467 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007621 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007490 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.007002 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009630 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.009349 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.009988 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.013670 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.015256 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006890 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007724 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.013257 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.014560 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008105 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009194 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.006970 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.007859 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008591 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009729 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006499 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006485 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008254 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009849 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009851 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011686 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006467 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007621 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014268 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027036 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018352 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.014301 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.011393 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021980 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012636 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009224 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008621 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007370 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012407 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.029219 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011825 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029402 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021579 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.028923 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.014101 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.019744 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.010166 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011800 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007566 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.009357 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014362 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017190 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011825 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029402 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.025095 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009873 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.018380 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.007272 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.014718 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007007 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.006701 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007819 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009434 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.021579 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.028923 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.009873 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.018380 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010465 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.014101 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.019744 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007272 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.014718 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.007158 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.010166 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.011800 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007007 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.007566 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.009357 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.006701 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014362 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017190 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007819 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009434 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.014268 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.027036 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.018352 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.014301 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.011393 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.021980 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012636 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009224 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008621 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.007370 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012407 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007085 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007729 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007621 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007085 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007621 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.006364 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= 0.320571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269131 7.323430 2 0.320564 8.722998 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.930202407521435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5204 % Double Excitation Contribution (+/-): 1.2293 % / 2.2503 % ||T1||/||T2|| : 5.2668 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 | 29 | | 0.844826 | | 1 1 | 2 2 | 30 | | -0.347857 | | 1 1 | 3 2 | 31 | | 0.242931 | | 1 1 | 4 2 | 32 | | -0.226565 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.041458 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.041458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.037307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6476 % Double Excitation Contribution (+/-): 1.0099 % / 1.3424 % ||T1||/||T2|| : 6.4429 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 | 57 | | 0.554603 | | 2 2 | 2 1 | 58 | | -0.362178 | | 3 3 | 1 1 | 72 | | 0.554603 | | 3 3 | 2 1 | 73 | | -0.362178 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006996 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006541 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009163 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009203 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009546 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006188 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013438 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.014212 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007619 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007335 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013120 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013840 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008759 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009133 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006853 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007501 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008386 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009285 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | 0.006151 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006507 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006188 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008069 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009447 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009677 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011218 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006881 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007730 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006996 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006541 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009163 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.009203 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.009546 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006188 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.013438 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014212 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.007619 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007335 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.013120 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.013840 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008759 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009133 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.006853 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.007501 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008386 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009285 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | 0.006151 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006507 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006188 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008069 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009447 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009677 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011218 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006881 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007730 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013158 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.025408 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.017339 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013654 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010902 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021083 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012350 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009123 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008655 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007420 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012621 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.026364 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026661 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011736 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.025599 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.022129 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017277 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.014757 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009819 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011064 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007630 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008531 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013868 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016391 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026661 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011736 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023619 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.017198 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010602 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.013775 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.007792 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006193 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006943 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008074 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009575 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.025599 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.022129 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.017198 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010602 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010383 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006142 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017277 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.014757 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.013775 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007792 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006142 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006988 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.009819 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.011064 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006193 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006943 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007630 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.008531 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013868 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016391 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008074 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009575 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013158 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.025408 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017339 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013654 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.010902 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021083 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012350 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009123 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008655 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007420 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012621 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006830 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007461 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007461 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006830 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007461 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.006135 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269234 7.326243 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269236 7.326275 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.981531037791768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6048 % Double Excitation Contribution (+/-): 1.1916 % / 2.2037 % ||T1||/||T2|| : 5.3341 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 | 29 | | 0.845102 | | 1 1 | 2 2 | 30 | | -0.348157 | | 1 1 | 3 2 | 31 | | 0.242833 | | 1 1 | 4 2 | 32 | | -0.226894 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.040837 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.040837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036852 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.346982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2642328692 7.1901421245 2 0.3370273909 9.1709818242 3 0.3468070935 9.4371010688 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.986533825774160 @@ 2 2 -106.913739304027146 @@ 2 3 -106.903959601436924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5181 % Double Excitation Contribution : 8.4819 % ||T1||/||T2|| : 3.2848 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 | 31 | | 0.832297 | | 1 2 | 2 1 | 32 | | -0.335399 | | 1 2 | 3 1 | 33 | | 0.227078 | | 1 2 | 4 1 | 34 | | -0.215282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073893 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.089762 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.065498 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063178 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065858 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.078031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7926 % Double Excitation Contribution : 8.2074 % ||T1||/||T2|| : 3.3443 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 | 16 | | 0.799451 | | 2 1 | 2 2 | 17 | | -0.473875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063843 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.078793 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062022 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.077516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191617 Printed all double excitations greater than 0.057297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1144 % Double Excitation Contribution : 7.8856 % ||T1||/||T2|| : 3.4178 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 | 31 | | 0.276735 | | 1 2 | 2 1 | 32 | | 0.777146 | | 1 2 | 3 1 | 33 | | 0.381279 | | 1 2 | 4 1 | 34 | | 0.200386 | | 1 2 | 6 1 | 36 | | -0.210742 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.061828 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.084878 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.062283 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.072055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191953 Printed all double excitations greater than 0.056162 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= 0.346807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264233 7.190138 2 0.337027 9.170974 3 0.346807 9.437093 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.903959903270419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5181 % Double Excitation Contribution : 8.4819 % ||T1||/||T2|| : 3.2848 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 | 31 | | 0.832297 | | 1 2 | 2 1 | 32 | | -0.335399 | | 1 2 | 3 1 | 33 | | 0.227078 | | 1 2 | 4 1 | 34 | | -0.215282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073893 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.089762 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.065498 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063178 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065858 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.078031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7926 % Double Excitation Contribution : 8.2074 % ||T1||/||T2|| : 3.3443 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 | 16 | | 0.799451 | | 2 1 | 2 2 | 17 | | -0.473875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063843 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.078793 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062022 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.077516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191617 Printed all double excitations greater than 0.057297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1144 % Double Excitation Contribution : 7.8856 % ||T1||/||T2|| : 3.4178 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 | 31 | | 0.276735 | | 1 2 | 2 1 | 32 | | 0.777146 | | 1 2 | 3 1 | 33 | | 0.381279 | | 1 2 | 4 1 | 34 | | 0.200386 | | 1 2 | 6 1 | 36 | | -0.210742 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.061828 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.084878 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.062283 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.072055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191953 Printed all double excitations greater than 0.056162 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= 0.337027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264243 7.190422 2 0.337038 9.171268 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.913728787938041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5471 % Double Excitation Contribution : 8.4529 % ||T1||/||T2|| : 3.2909 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 | 31 | | 0.832428 | | 1 2 | 2 1 | 32 | | -0.335456 | | 1 2 | 3 1 | 33 | | 0.227137 | | 1 2 | 4 1 | 34 | | -0.215299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073694 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.089572 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.065380 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063176 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065630 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.077819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191361 Printed all double excitations greater than 0.058148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8213 % Double Excitation Contribution : 8.1787 % ||T1||/||T2|| : 3.3507 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 | 16 | | 0.799609 | | 2 1 | 2 2 | 17 | | -0.473916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063630 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.078588 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061802 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.077308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191647 Printed all double excitations greater than 0.057197 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264317 7.192421 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.986450080535135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7465 % Double Excitation Contribution : 8.2535 % ||T1||/||T2|| : 3.3341 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 | 31 | | 0.833359 | | 1 2 | 2 1 | 32 | | -0.335849 | | 1 2 | 3 1 | 33 | | 0.227281 | | 1 2 | 4 1 | 34 | | -0.215504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072344 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.088292 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.064576 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063124 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064030 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.076362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.191569 Printed all double excitations greater than 0.057458 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.343396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2623766456 7.1396317104 2 0.3352337014 9.1221730500 3 0.3437073357 9.3527523668 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.988390049393857 @@ 2 2 -106.915532993530093 @@ 2 3 -106.907059359293982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0262 % Double Excitation Contribution (+/-): 0.8414 % / 2.1324 % ||T1||/||T2|| : 5.7120 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 | 31 | | 0.844962 | | 1 2 | 2 1 | 32 | | -0.360380 | | 1 2 | 3 1 | 33 | | 0.224981 | | 1 2 | 4 1 | 34 | | -0.238912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035551 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.044582 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.035366 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.039582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9662 % Double Excitation Contribution (+/-): 0.9675 % / 2.0663 % ||T1||/||T2|| : 5.6535 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 | 16 | | 0.809671 | | 2 1 | 2 2 | 17 | | -0.497120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039072 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.035399 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2342 % Double Excitation Contribution (+/-): 0.7727 % / 1.9931 % ||T1||/||T2|| : 5.9292 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 | 31 | | 0.313567 | | 1 2 | 2 1 | 32 | | 0.772654 | | 1 2 | 3 1 | 33 | | 0.391060 | | 1 2 | 4 1 | 34 | | 0.223627 | | 1 2 | 6 1 | 36 | | -0.240578 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.039637 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.036020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033262 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= 0.343707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262380 7.139717 2 0.335237 9.122261 3 0.343710 9.352831 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.907056453137599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0262 % Double Excitation Contribution (+/-): 0.8414 % / 2.1324 % ||T1||/||T2|| : 5.7120 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 | 31 | | 0.844961 | | 1 2 | 2 1 | 32 | | -0.360382 | | 1 2 | 3 1 | 33 | | 0.224980 | | 1 2 | 4 1 | 34 | | -0.238913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035551 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.044582 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.035366 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.039582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9662 % Double Excitation Contribution (+/-): 0.9675 % / 2.0663 % ||T1||/||T2|| : 5.6535 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 | 16 | | 0.809671 | | 2 1 | 2 2 | 17 | | -0.497120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039072 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.035399 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2342 % Double Excitation Contribution (+/-): 0.7727 % / 1.9931 % ||T1||/||T2|| : 5.9292 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 | 31 | | 0.313570 | | 1 2 | 2 1 | 32 | | 0.772653 | | 1 2 | 3 1 | 33 | | 0.391060 | | 1 2 | 4 1 | 34 | | 0.223627 | | 1 2 | 6 1 | 36 | | -0.240577 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.039637 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.036020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033262 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= 0.335237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262387 7.139906 2 0.335250 9.122621 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.915516529709137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0355 % Double Excitation Contribution (+/-): 0.8382 % / 2.1262 % ||T1||/||T2|| : 5.7213 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 | 31 | | 0.845017 | | 1 2 | 2 1 | 32 | | -0.360393 | | 1 2 | 3 1 | 33 | | 0.224999 | | 1 2 | 4 1 | 34 | | -0.238890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035467 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.044495 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.035278 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.039500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9759 % Double Excitation Contribution (+/-): 0.9639 % / 2.0602 % ||T1||/||T2|| : 5.6628 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 | 16 | | 0.809747 | | 2 1 | 2 2 | 17 | | -0.497122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.038987 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.035314 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034780 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262396 7.140155 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.988370824387758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1172 % Double Excitation Contribution (+/-): 0.8096 % / 2.0731 % ||T1||/||T2|| : 5.8042 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 | 31 | | 0.845344 | | 1 2 | 2 1 | 32 | | -0.360614 | | 1 2 | 3 1 | 33 | | 0.225015 | | 1 2 | 4 1 | 34 | | -0.239023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034742 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.043824 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.034473 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.038744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197096 Printed all double excitations greater than 0.033958 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.346982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2642328692 7.1901421245 2 0.3370273909 9.1709818242 3 0.3468070935 9.4371010688 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.986533825774160 @@ 3 2 -106.913739304027146 @@ 3 3 -106.903959601436910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5181 % Double Excitation Contribution : 8.4819 % ||T1||/||T2|| : 3.2848 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 | 37 | | 0.832297 | | 1 3 | 2 1 | 38 | | -0.335399 | | 1 3 | 3 1 | 39 | | 0.227078 | | 1 3 | 4 1 | 40 | | -0.215282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065858 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.078031 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073893 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.089762 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.065498 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7926 % Double Excitation Contribution : 8.2074 % ||T1||/||T2|| : 3.3443 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 | 16 | | 0.799451 | | 3 1 | 2 2 | 17 | | -0.473875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062022 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.077516 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063843 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.078793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191617 Printed all double excitations greater than 0.057297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1144 % Double Excitation Contribution : 7.8856 % ||T1||/||T2|| : 3.4178 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 | 37 | | 0.276735 | | 1 3 | 2 1 | 38 | | 0.777146 | | 1 3 | 3 1 | 39 | | 0.381279 | | 1 3 | 4 1 | 40 | | 0.200386 | | 1 3 | 6 1 | 42 | | -0.210742 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.072055 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.061828 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.084878 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.062283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191953 Printed all double excitations greater than 0.056162 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= 0.346807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264233 7.190138 2 0.337027 9.170974 3 0.346807 9.437093 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.903959903270419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5181 % Double Excitation Contribution : 8.4819 % ||T1||/||T2|| : 3.2848 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 | 37 | | 0.832297 | | 1 3 | 2 1 | 38 | | -0.335399 | | 1 3 | 3 1 | 39 | | 0.227078 | | 1 3 | 4 1 | 40 | | -0.215282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065858 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.078031 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073893 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.089762 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.065498 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7926 % Double Excitation Contribution : 8.2074 % ||T1||/||T2|| : 3.3443 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 | 16 | | 0.799451 | | 3 1 | 2 2 | 17 | | -0.473875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062022 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.077516 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063843 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.078793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191617 Printed all double excitations greater than 0.057297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1144 % Double Excitation Contribution : 7.8856 % ||T1||/||T2|| : 3.4178 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 | 37 | | 0.276735 | | 1 3 | 2 1 | 38 | | 0.777146 | | 1 3 | 3 1 | 39 | | 0.381279 | | 1 3 | 4 1 | 40 | | 0.200386 | | 1 3 | 6 1 | 42 | | -0.210742 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.072055 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.061828 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.084878 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.062283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191953 Printed all double excitations greater than 0.056162 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= 0.337027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264243 7.190422 2 0.337038 9.171268 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.913728787938041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5471 % Double Excitation Contribution : 8.4529 % ||T1||/||T2|| : 3.2909 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 | 37 | | 0.832428 | | 1 3 | 2 1 | 38 | | -0.335456 | | 1 3 | 3 1 | 39 | | 0.227137 | | 1 3 | 4 1 | 40 | | -0.215299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065630 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.077819 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073694 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.089572 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.065380 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191361 Printed all double excitations greater than 0.058148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8213 % Double Excitation Contribution : 8.1787 % ||T1||/||T2|| : 3.3507 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 | 16 | | 0.799609 | | 3 1 | 2 2 | 17 | | -0.473916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061802 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.077308 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063630 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.078588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191647 Printed all double excitations greater than 0.057197 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264317 7.192421 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.986450080535135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7465 % Double Excitation Contribution : 8.2535 % ||T1||/||T2|| : 3.3341 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 | 37 | | 0.833359 | | 1 3 | 2 1 | 38 | | -0.335849 | | 1 3 | 3 1 | 39 | | 0.227281 | | 1 3 | 4 1 | 40 | | -0.215504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064030 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.076362 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072344 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.088292 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.064576 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.191569 Printed all double excitations greater than 0.057458 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.343396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2623766456 7.1396317104 2 0.3352337014 9.1221730500 3 0.3437073357 9.3527523668 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.988390049393857 @@ 3 2 -106.915532993530093 @@ 3 3 -106.907059359293982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0262 % Double Excitation Contribution (+/-): 0.8414 % / 2.1324 % ||T1||/||T2|| : 5.7120 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 | 37 | | 0.844962 | | 1 3 | 2 1 | 38 | | -0.360380 | | 1 3 | 3 1 | 39 | | 0.224981 | | 1 3 | 4 1 | 40 | | -0.238912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.039582 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035551 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.044582 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.035366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9662 % Double Excitation Contribution (+/-): 0.9675 % / 2.0663 % ||T1||/||T2|| : 5.6535 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 | 16 | | 0.809671 | | 3 1 | 2 2 | 17 | | -0.497120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039170 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039072 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.035399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2342 % Double Excitation Contribution (+/-): 0.7727 % / 1.9931 % ||T1||/||T2|| : 5.9292 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 | 37 | | 0.313567 | | 1 3 | 2 1 | 38 | | 0.772654 | | 1 3 | 3 1 | 39 | | 0.391060 | | 1 3 | 4 1 | 40 | | 0.223627 | | 1 3 | 6 1 | 42 | | -0.240578 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.036020 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.039637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033262 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= 0.343707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262380 7.139717 2 0.335237 9.122261 3 0.343710 9.352831 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.907056453137585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0262 % Double Excitation Contribution (+/-): 0.8414 % / 2.1324 % ||T1||/||T2|| : 5.7120 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 | 37 | | 0.844961 | | 1 3 | 2 1 | 38 | | -0.360382 | | 1 3 | 3 1 | 39 | | 0.224980 | | 1 3 | 4 1 | 40 | | -0.238913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.039582 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035551 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.044582 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.035366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9662 % Double Excitation Contribution (+/-): 0.9675 % / 2.0663 % ||T1||/||T2|| : 5.6535 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 | 16 | | 0.809671 | | 3 1 | 2 2 | 17 | | -0.497120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039170 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039072 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.035399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2342 % Double Excitation Contribution (+/-): 0.7727 % / 1.9931 % ||T1||/||T2|| : 5.9292 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 | 37 | | 0.313570 | | 1 3 | 2 1 | 38 | | 0.772653 | | 1 3 | 3 1 | 39 | | 0.391060 | | 1 3 | 4 1 | 40 | | 0.223627 | | 1 3 | 6 1 | 42 | | -0.240577 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.036020 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.039637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033262 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= 0.335237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262387 7.139906 2 0.335250 9.122621 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.915516529709137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0355 % Double Excitation Contribution (+/-): 0.8382 % / 2.1262 % ||T1||/||T2|| : 5.7213 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 | 37 | | 0.845017 | | 1 3 | 2 1 | 38 | | -0.360393 | | 1 3 | 3 1 | 39 | | 0.224999 | | 1 3 | 4 1 | 40 | | -0.238890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.039500 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035467 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.044495 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.035278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9759 % Double Excitation Contribution (+/-): 0.9639 % / 2.0602 % ||T1||/||T2|| : 5.6628 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 | 16 | | 0.809747 | | 3 1 | 2 2 | 17 | | -0.497122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039084 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.038987 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.035314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034780 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262396 7.140155 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.988370824387758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1172 % Double Excitation Contribution (+/-): 0.8096 % / 2.0731 % ||T1||/||T2|| : 5.8042 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 | 37 | | 0.845344 | | 1 3 | 2 1 | 38 | | -0.360614 | | 1 3 | 3 1 | 39 | | 0.225015 | | 1 3 | 4 1 | 40 | | -0.239023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.038744 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034742 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.043824 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.034473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197096 Printed all double excitations greater than 0.033958 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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= 0.410450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3287273821 8.9451270956 2 0.3301471137 8.9837599578 3 0.4098474286 11.1525158482 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.922039312834613 @@ 4 2 -106.920619581227626 @@ 4 3 -106.840919266326523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8745 % Double Excitation Contribution : 8.1255 % ||T1||/||T2|| : 3.3626 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 | 28 | | 0.568252 | | 2 3 | 2 1 | 29 | | -0.331771 | | 3 2 | 1 1 | 13 | | 0.568251 | | 3 2 | 2 1 | 14 | | -0.331770 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.060907 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.060907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.191702 Printed all double excitations greater than 0.057011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0829 % Double Excitation Contribution : 7.9171 % ||T1||/||T2|| : 3.4104 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 | 28 | | 0.570593 | | 2 3 | 2 1 | 29 | | -0.329852 | | 3 2 | 1 1 | 13 | | -0.570595 | | 3 2 | 2 1 | 14 | | 0.329853 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.060600 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.060600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.191920 Printed all double excitations greater than 0.056275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9078 % Double Excitation Contribution : 8.0922 % ||T1||/||T2|| : 3.3701 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 | 28 | | 0.354180 | | 2 3 | 2 1 | 29 | | 0.552533 | | 3 2 | 1 1 | 13 | | 0.354114 | | 3 2 | 2 1 | 14 | | 0.552429 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.057059 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.057070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.191737 Printed all double excitations greater than 0.056894 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= 0.409847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328727 8.945115 2 0.330147 8.983745 3 0.409847 11.152493 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.840920091755862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8745 % Double Excitation Contribution : 8.1255 % ||T1||/||T2|| : 3.3626 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 | 28 | | 0.568253 | | 2 3 | 2 1 | 29 | | -0.331769 | | 3 2 | 1 1 | 13 | | 0.568252 | | 3 2 | 2 1 | 14 | | -0.331769 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.060907 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.060907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.191702 Printed all double excitations greater than 0.057011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0829 % Double Excitation Contribution : 7.9171 % ||T1||/||T2|| : 3.4104 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 | 28 | | 0.570593 | | 2 3 | 2 1 | 29 | | -0.329852 | | 3 2 | 1 1 | 13 | | -0.570595 | | 3 2 | 2 1 | 14 | | 0.329853 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.060600 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.060600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.191920 Printed all double excitations greater than 0.056275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9078 % Double Excitation Contribution : 8.0922 % ||T1||/||T2|| : 3.3701 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 | 28 | | 0.354178 | | 2 3 | 2 1 | 29 | | 0.552534 | | 3 2 | 1 1 | 13 | | 0.354112 | | 3 2 | 2 1 | 14 | | 0.552430 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.057059 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.057070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.191737 Printed all double excitations greater than 0.056894 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= 0.330147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328748 8.945681 2 0.330157 8.984035 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.920609463194182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0639 % Double Excitation Contribution : 7.9361 % ||T1||/||T2|| : 3.4060 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 | 28 | | 0.568979 | | 2 3 | 2 1 | 29 | | -0.331957 | | 3 2 | 1 1 | 13 | | 0.568979 | | 3 2 | 2 1 | 14 | | -0.331957 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.059995 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.059995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.191900 Printed all double excitations greater than 0.056342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2775 % Double Excitation Contribution : 7.7225 % ||T1||/||T2|| : 3.4568 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 | 28 | | 0.571323 | | 2 3 | 2 1 | 29 | | -0.330057 | | 3 2 | 1 1 | 13 | | -0.571323 | | 3 2 | 2 1 | 14 | | 0.330057 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.059668 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.059668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.192122 Printed all double excitations greater than 0.055579 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328752 8.945793 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.922014827239380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0679 % Double Excitation Contribution : 7.9321 % ||T1||/||T2|| : 3.4069 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 | 28 | | 0.568974 | | 2 3 | 2 1 | 29 | | -0.331977 | | 3 2 | 1 1 | 13 | | 0.568974 | | 3 2 | 2 1 | 14 | | -0.331977 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.059975 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.059975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.191904 Printed all double excitations greater than 0.056328 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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= 0.408797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3259975686 8.8708450906 2 0.3298368265 8.9753166136 3 0.4085193031 11.1163757143 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.924769126370933 @@ 4 2 -106.920929868426768 @@ 4 3 -106.842247391852027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3955 % Double Excitation Contribution (+/-): 0.6180 % / 1.9865 % ||T1||/||T2|| : 6.1152 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 | 28 | | 0.573312 | | 2 3 | 2 1 | 29 | | -0.350487 | | 3 2 | 1 1 | 13 | | 0.573312 | | 3 2 | 2 1 | 14 | | -0.350487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007093 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007093 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007635 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007740 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007740 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007635 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014334 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011648 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021987 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014332 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.017021 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.012861 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008557 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007705 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012416 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009645 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010258 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014012 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015592 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.013492 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014780 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007057 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007942 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008670 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009808 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006520 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008282 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009881 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009867 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011704 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012230 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021225 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022133 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.026701 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014437 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017980 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010256 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011926 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007644 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009257 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014407 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017276 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007039 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007868 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008219 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009302 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006542 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006478 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007633 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007087 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012018 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.010097 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.014490 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007409 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011403 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007149 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007841 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009463 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007543 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007034 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009638 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007543 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007034 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009638 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015867 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023610 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.030334 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020796 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008542 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013630 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009645 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010258 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014012 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015592 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013492 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014780 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007057 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007942 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008670 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009808 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006520 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008282 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009881 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023610 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030334 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020796 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014334 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011648 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021987 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007039 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007868 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008219 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009302 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006542 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008542 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013630 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017021 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012861 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008557 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007705 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012416 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009867 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011704 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014332 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006478 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007633 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021225 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026701 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017980 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011926 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009257 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017276 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015867 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012230 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007087 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012018 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014490 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011403 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007149 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009463 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022133 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010097 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014437 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007409 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010256 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007644 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014407 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.006455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2718 % Double Excitation Contribution (+/-): 0.6535 % / 2.0747 % ||T1||/||T2|| : 5.9711 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 | 28 | | 0.585453 | | 2 3 | 2 1 | 29 | | -0.339818 | | 3 2 | 1 1 | 13 | | -0.585454 | | 3 2 | 2 1 | 14 | | 0.339819 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007269 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007269 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007831 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007831 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007831 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007831 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014721 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.011966 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022540 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014757 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017114 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012864 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008430 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007601 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012135 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.009895 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010504 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014353 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015984 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013804 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015104 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.007226 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.008121 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008841 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010011 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006685 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008475 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010099 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.010061 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011935 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012999 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021823 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.023242 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.027407 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015152 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.018418 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010812 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.012179 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.007993 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.009433 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.015003 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017594 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006803 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007645 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008018 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009050 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007391 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.006960 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011878 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010301 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014161 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007623 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011235 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006926 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007887 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009042 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007725 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007204 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009847 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007725 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007204 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009847 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.017026 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024721 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.031384 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.021496 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009859 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014231 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009895 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010504 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014353 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015984 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013804 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015104 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007226 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008121 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008841 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.010011 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006685 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008475 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010099 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024721 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031384 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021496 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014721 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011966 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022540 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006803 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007645 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008018 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009050 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009859 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014231 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017114 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012864 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008430 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007601 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012135 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010061 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011935 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014757 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007391 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021823 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027407 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018418 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.012179 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009433 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017594 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017026 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012999 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006960 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011878 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014161 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011235 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006925 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009042 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023242 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010301 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015152 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007623 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010812 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007993 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015003 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.006607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1263 % Double Excitation Contribution (+/-): 0.7962 % / 2.0774 % ||T1||/||T2|| : 5.8137 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 | 28 | | 0.379815 | | 2 3 | 2 1 | 29 | | 0.554633 | | 3 2 | 1 1 | 13 | | 0.379836 | | 3 2 | 2 1 | 14 | | 0.554666 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006847 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006847 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007358 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007490 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007490 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007358 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009705 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007306 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015476 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010200 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.028407 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.020002 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.013697 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011625 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020730 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007350 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.006800 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010826 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011883 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008920 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009599 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007201 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007458 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026991 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015624 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018232 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019348 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013696 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.011877 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006944 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008043 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010442 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012426 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.008776 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.009846 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.012505 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.013974 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.012828 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.014473 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.007286 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008721 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009876 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007626 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009204 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009913 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.011780 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015012 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019174 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.021704 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.024754 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.010573 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.017403 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.009858 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.011356 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007587 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009479 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013326 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016132 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011104 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016665 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021462 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.013807 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007146 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006849 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009288 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.015698 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021840 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.006799 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010825 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011883 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008919 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.009598 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007201 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016664 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021461 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.013806 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009704 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007306 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015476 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.008775 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.009846 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.012504 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.013973 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.012828 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.014472 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.007286 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008720 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009876 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.015697 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021838 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.028405 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.020000 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.013696 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011624 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020729 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007350 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007458 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010199 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007145 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006849 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009287 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007625 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009203 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009912 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.011779 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015623 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019346 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.011876 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008043 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012425 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011104 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026990 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015012 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019173 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.024753 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.017402 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.011356 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009479 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016131 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018231 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.021703 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013696 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.010572 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.006944 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.009858 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007587 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010441 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.197105 Printed all double excitations greater than 0.006781 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= 0.408519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325995 8.870778 2 0.329834 8.975249 3 0.408517 11.116303 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.842250052024582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3955 % Double Excitation Contribution (+/-): 0.6180 % / 1.9865 % ||T1||/||T2|| : 6.1152 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 | 28 | | 0.573313 | | 2 3 | 2 1 | 29 | | -0.350485 | | 3 2 | 1 1 | 13 | | 0.573313 | | 3 2 | 2 1 | 14 | | -0.350485 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007093 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007093 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007635 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007740 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007740 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007635 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014334 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011648 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021987 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014332 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.017021 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.012861 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008557 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007705 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012416 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009645 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010258 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014012 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015592 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.013492 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014780 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007057 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007942 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008671 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009808 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006520 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008282 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009881 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009867 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011704 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012230 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021225 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022133 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.026701 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014437 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017980 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010256 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011926 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007644 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009257 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014407 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017276 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007039 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007868 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008219 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009302 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006542 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006478 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007633 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007087 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012018 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.010097 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.014490 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007409 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011403 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007149 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007841 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009463 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007543 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007034 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009638 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007543 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007034 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009638 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015867 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023610 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.030334 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020796 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008542 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013630 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009645 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010258 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014012 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015592 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013492 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014780 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007057 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007942 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008671 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009808 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006520 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008282 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009881 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023610 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030334 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020796 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014334 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011648 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021987 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007039 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007868 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008219 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009302 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006542 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008542 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013630 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017021 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012861 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008557 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007705 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012416 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009867 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011704 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014332 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006478 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007633 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021225 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026701 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017980 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011926 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009257 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017276 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015867 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012230 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007087 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012018 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014490 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011403 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007149 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009463 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022133 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010097 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014437 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007409 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010256 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007644 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014407 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.006455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2718 % Double Excitation Contribution (+/-): 0.6535 % / 2.0747 % ||T1||/||T2|| : 5.9711 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 | 28 | | 0.585453 | | 2 3 | 2 1 | 29 | | -0.339818 | | 3 2 | 1 1 | 13 | | -0.585454 | | 3 2 | 2 1 | 14 | | 0.339819 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007269 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007269 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007831 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007831 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007831 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007831 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014721 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.011966 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022540 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014757 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017114 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012864 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008430 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007601 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012135 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.009895 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010504 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014353 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015984 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013804 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015104 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.007226 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.008121 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008841 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010011 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006685 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008475 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010099 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.010061 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011935 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012999 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021823 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.023242 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.027407 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015152 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.018418 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010812 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.012179 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.007993 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.009433 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.015003 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017594 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006803 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007645 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008018 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009050 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007391 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.006960 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011878 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010301 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014161 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007623 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011235 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006926 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007887 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009042 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007725 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007204 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009847 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007725 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007204 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009847 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.017026 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024721 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.031384 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.021496 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009859 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014231 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009895 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010504 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014353 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015984 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013804 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015104 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007226 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008121 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008841 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.010011 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006685 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008475 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010099 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024721 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031384 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021496 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014721 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011966 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022540 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006803 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007645 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008018 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009050 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009859 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014231 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017114 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012864 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008430 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007601 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012135 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010061 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011935 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014757 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007391 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021823 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027407 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018418 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.012179 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009433 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017594 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017026 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012999 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006960 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011878 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014161 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011235 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006925 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009042 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023242 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010301 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015152 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007623 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010812 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007993 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015003 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.006607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1263 % Double Excitation Contribution (+/-): 0.7962 % / 2.0774 % ||T1||/||T2|| : 5.8137 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 | 28 | | 0.379812 | | 2 3 | 2 1 | 29 | | 0.554634 | | 3 2 | 1 1 | 13 | | 0.379833 | | 3 2 | 2 1 | 14 | | 0.554668 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006847 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006847 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007358 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007490 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007490 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007358 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009705 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007306 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015476 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010200 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.028407 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.020002 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.013697 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011625 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020730 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007350 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.006799 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010826 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011883 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008920 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009599 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007201 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007458 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026991 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015624 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018232 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019347 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013696 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.011877 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006944 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008043 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010442 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012426 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.008776 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.009847 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.012505 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.013974 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.012828 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.014473 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.007286 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008721 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009876 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007626 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009204 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009913 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.011780 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015012 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019174 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.021704 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.024754 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.010573 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.017403 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.009858 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.011356 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007587 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009479 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013326 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016132 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011104 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016665 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021462 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.013806 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007146 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006849 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009288 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.015698 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021840 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.006799 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010825 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011883 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008919 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.009598 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007201 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016664 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021461 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.013806 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009704 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007306 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015475 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.008775 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.009846 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.012504 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.013973 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.012828 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.014472 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.007286 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008720 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009876 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.015698 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021838 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.028405 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.020000 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.013696 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011624 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020729 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007350 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007458 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010199 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007145 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006849 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009287 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007625 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009203 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009912 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.011780 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015623 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019346 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.011876 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008043 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012425 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011103 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026989 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015012 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019173 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.024753 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.017402 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.011356 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009479 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016131 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018231 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.021703 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013696 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.010572 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.006944 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.009858 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007587 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010441 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.197105 Printed all double excitations greater than 0.006781 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= 0.329834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325966 8.869993 2 0.329838 8.975341 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.920928955679187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4645 % Double Excitation Contribution (+/-): 0.6003 % / 1.9351 % ||T1||/||T2|| : 6.2001 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 | 28 | | 0.573593 | | 2 3 | 2 1 | 29 | | -0.350516 | | 3 2 | 1 1 | 13 | | 0.573593 | | 3 2 | 2 1 | 14 | | -0.350516 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007088 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007088 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007623 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007731 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007731 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007623 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014266 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011578 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021951 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013837 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016784 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.012707 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008518 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007664 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012395 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009366 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010006 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013691 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015280 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.013274 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014577 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006976 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007866 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008599 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009738 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006490 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008260 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009857 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009858 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011694 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011850 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020644 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021615 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.026175 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014121 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017646 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010173 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011850 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007570 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009182 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014371 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017241 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.006892 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007728 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008108 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009198 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006501 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006468 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007621 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006833 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011741 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009883 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.014242 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007281 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011242 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007107 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006406 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007820 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009445 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007496 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007008 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009637 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007496 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007008 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009637 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015437 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023092 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.029856 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020492 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008314 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013370 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009366 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010006 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.013691 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015280 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013274 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014577 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006976 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007866 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008599 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009738 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006490 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008260 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009857 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023092 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029856 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020492 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014266 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011578 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021951 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006892 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007728 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008108 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009198 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006501 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008314 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013370 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016784 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012707 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008518 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007664 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012395 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009858 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011694 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013837 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006468 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007621 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020644 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026175 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017646 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011850 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009182 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017241 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015437 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011850 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006833 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011741 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014242 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011242 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007107 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006406 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009445 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021615 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009883 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014121 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007281 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010173 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007570 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014371 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.006369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3432 % Double Excitation Contribution (+/-): 0.6344 % / 2.0225 % ||T1||/||T2|| : 6.0530 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 | 28 | | 0.585784 | | 2 3 | 2 1 | 29 | | -0.339797 | | 3 2 | 1 1 | 13 | | -0.585784 | | 3 2 | 2 1 | 14 | | 0.339797 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007264 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007264 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007820 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007820 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007820 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007820 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014651 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.011894 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022499 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014262 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016883 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012714 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008389 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007558 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012109 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.009607 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010244 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014022 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015662 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013579 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.014896 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.007143 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.008043 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008767 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.009939 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006654 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008451 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010074 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.010051 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011924 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012600 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021239 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022705 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.026877 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014822 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.018079 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010723 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.012103 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.007913 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.009356 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014959 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017558 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006652 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007503 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007904 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008943 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007376 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.006724 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011625 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010082 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.013929 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007497 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011085 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006886 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007860 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009026 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007676 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007175 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009844 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007676 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007175 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009844 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.016646 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024213 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.030893 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.021187 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009698 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014004 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009607 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010244 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014022 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015662 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013579 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014896 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007143 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008043 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008767 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009939 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006654 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008451 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010074 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024213 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030893 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021187 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014651 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011894 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022499 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006652 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007503 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007904 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008943 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009698 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014004 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016883 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012714 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008389 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007558 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012109 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010051 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011924 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014262 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007376 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021239 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026877 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018079 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.012103 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009356 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017558 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016646 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012600 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006724 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011625 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013929 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011085 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006886 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009026 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022705 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010082 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014822 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007497 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010723 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007913 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014959 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197325 Printed all double excitations greater than 0.006520 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325983 8.870445 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.924783822452511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4681 % Double Excitation Contribution (+/-): 0.5994 % / 1.9325 % ||T1||/||T2|| : 6.2045 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 | 28 | | 0.573584 | | 2 3 | 2 1 | 29 | | -0.350541 | | 3 2 | 1 1 | 13 | | 0.573584 | | 3 2 | 2 1 | 14 | | -0.350541 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007087 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007087 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007623 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007730 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007730 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007623 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014262 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011576 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021944 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013819 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016776 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.012700 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008517 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007661 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012391 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009354 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009992 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013675 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015261 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.013262 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014564 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006972 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007862 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008592 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009731 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006488 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008256 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009852 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009852 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011688 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011836 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020620 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021591 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.026148 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014110 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017634 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010169 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011847 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007568 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009181 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014365 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017235 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.006887 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007722 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008102 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009191 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006496 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006464 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007617 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006829 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011729 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009873 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.014232 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007273 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011233 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007105 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006404 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007816 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009440 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007491 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007004 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009631 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007491 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007004 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009631 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015414 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023069 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.029830 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020479 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008303 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013359 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009354 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.009992 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.013675 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015261 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013262 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014564 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006972 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007862 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008592 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009731 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006488 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008256 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009852 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023069 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029830 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020479 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014262 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011576 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021944 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006887 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007722 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008102 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009191 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006496 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008303 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013359 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016776 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012700 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008517 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007661 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012391 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009852 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011688 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013819 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006464 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007617 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020620 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026148 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017634 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011847 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009181 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017235 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015414 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011836 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006829 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011729 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014232 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011233 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007105 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006404 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009440 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021591 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009873 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014110 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007273 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010169 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007568 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014365 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.006365 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9671935330 Total MP2 energy: -107.2446302126 Total CC2 energy: -107.2484046606 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2346984 | 6.38647 | 51510.340 | 92.35 | | ^1A1 | 2 | 0.3002886 | 8.17127 | 65905.738 | 92.86 | | ^1A1 | 3 | 0.3070177 | 8.35438 | 67382.590 | 91.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2338828 | 6.36427 | 51331.330 | 96.91 | | ^3A1 | 2 | 0.2945560 | 8.01528 | 64647.577 | 97.60 | | ^3A1 | 3 | 0.2985990 | 8.12529 | 65534.900 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2339161 | 6.36518 | 51338.644 | 92.39 | | ^1B1 | 2 | 0.3023684 | 8.22786 | 66362.199 | 92.42 | | ^1B1 | 3 | 0.3157636 | 8.59236 | 69302.096 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2332294 | 6.34650 | 51187.947 | 97.27 | | ^3B1 | 2 | 0.3012588 | 8.19767 | 66118.671 | 97.05 | | ^3B1 | 3 | 0.3133889 | 8.52775 | 68780.916 | 97.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2339161 | 6.36518 | 51338.644 | 92.39 | | ^1B2 | 2 | 0.3023684 | 8.22786 | 66362.199 | 92.42 | | ^1B2 | 3 | 0.3157636 | 8.59236 | 69302.096 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2332294 | 6.34650 | 51187.947 | 97.27 | | ^3B2 | 2 | 0.3012588 | 8.19767 | 66118.671 | 97.05 | | ^3B2 | 3 | 0.3133889 | 8.52775 | 68780.916 | 97.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3002884 | 8.17126 | 65905.688 | 92.50 | | ^1A2 | 2 | 0.3015437 | 8.20542 | 66181.181 | 92.75 | | ^1A2 | 3 | 0.3770591 | 10.26030 | 82754.902 | 92.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2986012 | 8.12535 | 65535.379 | 97.45 | | ^3A2 | 2 | 0.3012269 | 8.19680 | 66111.664 | 97.31 | | ^3A2 | 3 | 0.3758853 | 10.22836 | 82497.297 | 97.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0137062810 2 ^1A1 -106.9481160192 3 ^1A1 -106.9413869874 1 ^3A1 -107.0145219086 2 ^3A1 -106.9538486260 3 ^3A1 -106.9498056822 1 ^1B1 -107.0144885838 2 ^1B1 -106.9460362306 3 ^1B1 -106.9326410751 1 ^3B1 -107.0151752111 2 ^3B1 -106.9471458263 3 ^3B1 -106.9350157464 1 ^1B2 -107.0144885838 2 ^1B2 -106.9460362306 3 ^1B2 -106.9326410751 1 ^3B2 -107.0151752111 2 ^3B2 -106.9471458263 3 ^3B2 -106.9350157464 1 ^1A2 -106.9481162460 2 ^1A2 -106.9468610097 3 ^1A2 -106.8713455806 1 ^3A2 -106.9498034988 2 ^3A2 -106.9471777508 3 ^3A2 -106.8725193152 Total SCF energy: -106.9671935330 Total RSTAR energy: -107.2484046606 Total CCSD energy: -107.2423928356 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2743455 | 7.46532 | 60211.877 | 95.42 | | ^1A1 | 2 | 0.3289587 | 8.95142 | 72198.084 | 95.37 | | ^1A1 | 3 | 0.3453315 | 9.39695 | 75791.495 | 95.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2724705 | 7.41430 | 59800.360 | 98.37 | | ^3A1 | 2 | 0.3190645 | 8.68219 | 70026.563 | 98.65 | | ^3A1 | 3 | 0.3253923 | 8.85438 | 71415.361 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2658808 | 7.23498 | 58354.087 | 95.21 | | ^1B1 | 2 | 0.3392306 | 9.23094 | 74452.521 | 95.46 | | ^1B1 | 3 | 0.3469823 | 9.44187 | 76153.813 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2630423 | 7.15774 | 57731.104 | 98.44 | | ^3B1 | 2 | 0.3368555 | 9.16630 | 73931.239 | 98.45 | | ^3B1 | 3 | 0.3433957 | 9.34427 | 75366.639 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2658808 | 7.23498 | 58354.087 | 95.21 | | ^1B2 | 2 | 0.3392306 | 9.23094 | 74452.521 | 95.46 | | ^1B2 | 3 | 0.3469823 | 9.44187 | 76153.813 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2630423 | 7.15774 | 57731.104 | 98.44 | | ^3B2 | 2 | 0.3368555 | 9.16630 | 73931.239 | 98.45 | | ^3B2 | 3 | 0.3433957 | 9.34427 | 75366.639 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3289578 | 8.95140 | 72197.889 | 95.19 | | ^1A2 | 2 | 0.3302974 | 8.98785 | 72491.893 | 95.43 | | ^1A2 | 3 | 0.4104497 | 11.16891 | 90083.306 | 95.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3253899 | 8.85431 | 71414.835 | 98.56 | | ^3A2 | 2 | 0.3297890 | 8.97402 | 72380.319 | 98.48 | | ^3A2 | 3 | 0.4087967 | 11.12393 | 89720.513 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9680473335 2 ^1A1 -106.9134341562 3 ^1A1 -106.8970613728 1 ^3A1 -106.9699223469 2 ^3A1 -106.9233283356 3 ^3A1 -106.9170005055 1 ^1B1 -106.9765120480 2 ^1B1 -106.9031621864 3 ^1B1 -106.8954105311 1 ^3B1 -106.9793505693 2 ^3B1 -106.9055373222 3 ^3B1 -106.8989971577 1 ^1B2 -106.9765120480 2 ^1B2 -106.9031621864 3 ^1B2 -106.8954105311 1 ^3B2 -106.9793505693 2 ^3B2 -106.9055373222 3 ^3B2 -106.8989971577 1 ^1A2 -106.9134350437 2 ^1A2 -106.9120954631 3 ^1A2 -106.8319430875 1 ^3A2 -106.9170029016 2 ^3A2 -106.9126038353 3 ^3A2 -106.8335960943 Total SCF energy: -106.9671935330 Total RSTAR energy: -107.2423928356 Total CC3 energy: -107.2507666950 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2706704 | 7.36532 | 59405.283 | 91.48 | | ^1A1 | 2 | 0.3287495 | 8.94573 | 72152.176 | 92.43 | | ^1A1 | 3 | 0.3425324 | 9.32078 | 75177.166 | 91.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2692357 | 7.32627 | 59090.396 | 96.60 | | ^3A1 | 2 | 0.3205643 | 8.72300 | 70355.728 | 97.65 | | ^3A1 | 3 | 0.3259820 | 8.87042 | 71544.779 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2643166 | 7.19242 | 58010.791 | 91.75 | | ^1B1 | 2 | 0.3370379 | 9.17127 | 73971.270 | 91.82 | | ^1B1 | 3 | 0.3468068 | 9.43709 | 76115.292 | 92.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2623959 | 7.14015 | 57589.236 | 97.12 | | ^3B1 | 2 | 0.3352502 | 9.12262 | 73578.906 | 96.98 | | ^3B1 | 3 | 0.3437102 | 9.35283 | 75435.678 | 97.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2643166 | 7.19242 | 58010.791 | 91.75 | | ^1B2 | 2 | 0.3370379 | 9.17127 | 73971.270 | 91.82 | | ^1B2 | 3 | 0.3468068 | 9.43709 | 76115.292 | 92.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2623959 | 7.14015 | 57589.236 | 97.12 | | ^3B2 | 2 | 0.3352502 | 9.12262 | 73578.906 | 96.98 | | ^3B2 | 3 | 0.3437102 | 9.35283 | 75435.678 | 97.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3287519 | 8.94579 | 72152.694 | 92.07 | | ^1A2 | 2 | 0.3301572 | 8.98404 | 72461.136 | 92.28 | | ^1A2 | 3 | 0.4098466 | 11.15249 | 89950.931 | 91.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3259829 | 8.87045 | 71544.970 | 97.47 | | ^3A2 | 2 | 0.3298377 | 8.97534 | 72391.016 | 97.34 | | ^3A2 | 3 | 0.4085166 | 11.11630 | 89659.039 | 97.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9800963060 2 ^1A1 -106.9220171900 3 ^1A1 -106.9082343221 1 ^3A1 -106.9815310378 2 ^3A1 -106.9302024075 3 ^3A1 -106.9247846919 1 ^1B1 -106.9864500805 2 ^1B1 -106.9137287879 3 ^1B1 -106.9039599033 1 ^3B1 -106.9883708244 2 ^3B1 -106.9155165297 3 ^3B1 -106.9070564531 1 ^1B2 -106.9864500805 2 ^1B2 -106.9137287879 3 ^1B2 -106.9039599033 1 ^3B2 -106.9883708244 2 ^3B2 -106.9155165297 3 ^3B2 -106.9070564531 1 ^1A2 -106.9220148272 2 ^1A2 -106.9206094632 3 ^1A2 -106.8409200918 1 ^3A2 -106.9247838225 2 ^3A2 -106.9209289557 3 ^3A2 -106.8422500520 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5925.917 720.567 Date and time (Linux) : Wed Oct 9 17:25:04 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 38 minutes 48 seconds Total wall time used in DALTON: 12 minutes 1 second Date and time (Linux) : Wed Oct 9 17:25:04 2019 Host name : nazare076.cluster