************************************************************************ *************** 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 16:48:15 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **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 2.500 ******************************************************************* *********** 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 0.67424223 Isotope 1 3 : 0.00000000 0.00000000 -1.82575777 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 -1.8257577685 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.967581 0.000000 1.000000 0.000000 IC 8.967581 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 56356.22 MHz ( 1.879841 cm-1) @ Nuclear repulsion energy : 10.800000000000 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 0.59090678 1.50193512 5.00991629 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: 0.18 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 -26.383218 -2.540495 -1.578673 -0.700620 -0.180659 -0.105535 Huckel EWMO eigenvalues for symmetry : 2 -0.738449 -0.121551 Huckel EWMO eigenvalues for symmetry : 3 -0.738449 -0.121551 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:48:16 2019 Host name : nazare066.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 -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 -106.839477734 1.75D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.972571 @ MULPOP Li 0.83; F -0.83; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.932359586 8.18D-01 -9.29D-02 4 1 1 0 Virial theorem: -V/T = 2.009822 @ MULPOP Li 0.38; F -0.38; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.953915330 9.87D-02 -2.16D-02 4 1 1 0 Virial theorem: -V/T = 1.996452 @ MULPOP Li 0.42; F -0.42; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.955117128 2.19D-02 -1.20D-03 4 1 1 0 Virial theorem: -V/T = 1.997060 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 5 -106.955221965 5.14D-03 -1.05D-04 4 1 1 0 Virial theorem: -V/T = 1.997068 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 6 -106.955228902 1.12D-03 -6.94D-06 4 1 1 0 Virial theorem: -V/T = 1.997087 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 7 -106.955229184 1.74D-04 -2.82D-07 4 1 1 0 Virial theorem: -V/T = 1.997090 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 8 -106.955229188 1.99D-05 -4.23D-09 4 1 1 0 Virial theorem: -V/T = 1.997089 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 9 -106.955229188 4.00D-06 -5.64D-11 4 1 1 0 Virial theorem: -V/T = 1.997089 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 10 -106.955229188 5.26D-07 -1.21D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.955229188198 5.26D-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 -26.12436103 -2.40397931 -1.40545393 -0.52613685 0.00315177 0.06161846 0.11043240 0.19020872 0.23419848 0.30916131 0.38538590 0.56456795 0.73696890 0.75558761 0.77281254 0.97189426 1.15025603 1.30379213 1.53812180 2.15855164 2.55169203 3.28943763 3.97117625 4.56436964 2 B1 -0.50462124 0.04027821 0.14180309 0.27812131 0.39996585 0.72939333 0.76692737 0.95041169 0.97086593 1.29899594 2.78519623 4.36784002 7.52472895 7.53045610 9.18713795 9.45756423 3 B2 -0.50462124 0.04027821 0.14180309 0.27812131 0.39996585 0.72939333 0.76692737 0.95041169 0.97086593 1.29899594 2.78519623 4.36784002 7.52472895 7.53045610 9.18713795 9.45756423 4 A2 0.23419848 0.73696890 0.77281254 2.55169203 7.52503418 9.10925719 E(LUMO) : 0.00315177 au (symmetry 1) - E(HOMO) : -0.50462124 au (symmetry 3) ------------------------------------------ gap : 0.50777301 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.563 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.955229188198 @ Nuclear repulsion: 10.800000000000 @ Electronic energy: -117.755229188198 @ Final gradient norm: 0.000000525610 Date and time (Linux) : Wed Oct 9 16:48:16 2019 Host name : nazare066.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 -0.9854 -0.0921 0.0388 -0.0298 0.0045 0.0530 2 Li :s -0.0011 0.0109 0.2821 -0.6271 0.2482 -0.2160 0.8584 3 Li :s -0.0024 0.0255 -0.0240 0.0903 -0.4717 0.1782 1.0773 4 Li :s 0.0004 -0.0028 -0.1361 0.3145 1.1453 -0.6080 -2.8185 5 Li :pz -0.0048 0.1481 0.3998 -1.0806 -0.2111 -0.3496 -0.7271 6 Li :pz 0.0027 -0.0800 -0.2047 0.6121 0.0152 1.0129 -0.3724 7 Li :pz 0.0018 -0.0563 -0.1537 0.4139 -0.3711 -1.1678 0.7012 8 Li :dxx 0.0003 -0.0043 -0.0169 0.0345 0.0225 0.0126 -0.0466 9 Li :dyy 0.0003 -0.0043 -0.0169 0.0345 0.0225 0.0126 -0.0466 10 Li :dzz -0.0003 0.0075 0.0179 -0.0533 0.0276 -0.0469 -0.1114 11 Li :dxx 0.0004 -0.0035 -0.0149 0.0241 -0.0750 0.0059 0.2733 12 Li :dyy 0.0004 -0.0035 -0.0149 0.0241 -0.0750 0.0059 0.2733 13 Li :dzz 0.0002 -0.0053 -0.0156 0.0641 -0.0428 0.1467 0.4575 14 Li :fxxz -0.0001 -0.0024 -0.0064 0.0148 -0.0027 -0.0292 0.0161 15 Li :fyyz -0.0001 -0.0024 -0.0064 0.0148 -0.0027 -0.0292 0.0161 16 Li :fzzz -0.0002 0.0001 0.0020 -0.0025 -0.0004 -0.0308 0.0146 17 F :s -0.9946 0.0016 -0.0091 -0.0008 -0.0003 -0.0043 -0.0051 18 F :s 0.0182 -0.0609 0.9375 0.0575 -0.0270 0.0408 -0.0070 19 F :s -0.0069 0.0053 0.0117 -0.0263 0.0034 0.0070 -0.0004 20 F :s 0.0027 -0.0427 -0.0963 0.3197 -0.0473 0.0825 0.1238 21 F :pz 0.0006 0.0346 -0.0316 0.9344 0.0082 0.0155 0.0187 22 F :pz 0.0001 0.0018 -0.0260 0.0212 -0.0035 0.0269 0.0113 23 F :pz -0.0010 0.0061 0.0240 -0.0316 0.0091 -0.0619 -0.0951 27 F :dxx -0.0029 0.0044 0.0092 -0.0177 0.0034 0.0031 -0.0024 28 F :dyy -0.0029 0.0044 0.0092 -0.0177 0.0034 0.0031 -0.0024 29 F :dzz -0.0029 0.0003 0.0151 -0.0297 0.0019 0.0039 -0.0000 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0852 0.0000 0.0545 -0.1226 -0.1691 -0.0000 0.0177 2 Li :s 0.8020 0.0000 0.0039 0.3625 -0.2932 -0.0000 0.0834 3 Li :s 0.4659 -0.0000 0.1103 -0.0726 0.7046 -0.0000 -0.2556 4 Li :s -1.5304 -0.0000 0.3254 1.7355 1.0615 0.0000 -0.2559 5 Li :pz -0.9514 0.0000 1.6872 -0.9028 2.6368 -0.0000 0.4429 6 Li :pz 1.9805 -0.0000 -2.6636 1.2337 -2.8145 0.0000 0.4245 7 Li :pz -0.3880 -0.0000 -0.0138 0.0830 -0.5730 0.0000 -0.3623 8 Li :dxx -0.0825 0.1242 -0.1461 0.1115 0.3586 -0.5893 0.1358 9 Li :dyy -0.0825 -0.1242 -0.1461 0.1115 0.3586 0.5893 0.1358 10 Li :dzz -0.0467 -0.0000 0.1753 0.4310 -0.0329 -0.0000 -0.2437 11 Li :dxx 0.4034 -0.5835 0.1738 -0.6151 -0.5745 0.3790 -0.0381 12 Li :dyy 0.4034 0.5835 0.1738 -0.6151 -0.5745 -0.3790 -0.0381 13 Li :dzz -0.2117 -0.0000 -0.8128 -0.9020 -0.0967 0.0000 0.4164 14 Li :fxxz -0.0825 0.0225 0.0624 -0.1138 0.2070 0.2965 -0.4936 15 Li :fyyz -0.0825 -0.0225 0.0624 -0.1138 0.2070 -0.2965 -0.4936 16 Li :fzzz -0.0940 -0.0000 0.1022 -0.0811 0.2786 -0.0000 0.1857 17 F :s -0.0060 -0.0000 0.0287 0.0149 0.0137 -0.0000 0.0089 18 F :s -0.1123 -0.0000 0.2682 0.1220 -0.1436 -0.0000 0.0845 19 F :s -0.0467 0.0000 -0.1078 -0.0007 0.0984 -0.0000 -0.0727 20 F :s 0.3673 0.0000 0.4337 -0.3010 -1.3017 0.0000 -0.1473 21 F :pz 0.0401 0.0000 0.1870 0.0167 0.2492 0.0000 -0.1648 22 F :pz 0.0805 -0.0000 -0.1464 -0.0404 -0.1659 -0.0000 0.0736 23 F :pz -0.0235 0.0000 0.3856 0.2971 0.1877 -0.0000 -0.2799 24 F :dxx -0.0040 -0.0001 -0.0130 -0.0020 0.0083 0.0016 -0.0078 25 F :dyy -0.0040 0.0001 -0.0130 -0.0020 0.0083 -0.0016 -0.0078 26 F :dzz -0.0031 -0.0000 -0.0116 -0.0003 0.0045 0.0000 -0.0061 27 F :dxx -0.0307 -0.0054 -0.0762 0.0049 0.0778 -0.0066 -0.0624 28 F :dyy -0.0307 0.0054 -0.0762 0.0049 0.0778 0.0066 -0.0624 29 F :dzz -0.0467 0.0000 -0.0814 -0.0051 0.0909 -0.0000 -0.0413 30 F :fxxz -0.0056 0.0005 0.0092 0.0024 0.0102 0.0007 -0.0041 31 F :fyyz -0.0056 -0.0005 0.0092 0.0024 0.0102 -0.0007 -0.0041 32 F :fzzz -0.0052 0.0000 0.0101 0.0024 0.0118 0.0000 -0.0041 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.3842 -0.2239 0.0390 0.3397 3.6362 0.0717 0.0000 2 Li :px 0.1440 0.5365 1.7671 -1.1326 -3.8240 -0.0755 0.0000 3 Li :px 0.1547 -1.1404 -1.0646 0.2409 -0.7353 -0.0162 -0.0000 4 Li :dxz -0.0290 -0.0173 0.0342 0.2527 -0.2232 0.8323 0.0000 5 Li :dxz -0.0260 0.1204 -0.3861 -1.1566 0.3319 -0.6645 -0.0000 6 Li :fxxx 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 -0.2041 7 Li :fxyy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 0.6124 8 Li :fxzz -0.0042 -0.0162 -0.0655 0.0755 0.1836 -0.5587 -0.0000 9 F :px -0.9000 0.0651 -0.1216 0.2681 -0.2093 -0.0354 0.0000 10 F :px -0.0120 0.0098 -0.0150 -0.1677 0.0775 0.0290 0.0000 11 F :px -0.0383 0.0026 -0.0046 0.1874 -0.1464 0.2846 0.0000 13 F :dxz 0.0165 -0.0013 0.0028 0.0076 -0.0242 -0.0294 -0.0000 14 F :fxxx 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 -0.0001 15 F :fxyy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 0.0002 16 F :fxzz -0.0009 -0.0007 0.0006 0.0130 -0.0046 -0.0029 0.0000 Orbital 8 9 10 11 1 Li :px 2.5891 -5.7102 -2.3252 -3.4700 2 Li :px -0.1317 2.1497 1.2481 1.8241 3 Li :px -1.3387 2.4342 0.8907 1.3290 4 Li :dxz -1.2835 -1.2319 -0.9523 -1.0353 5 Li :dxz 0.2649 0.2430 -0.4277 0.1402 6 Li :fxxx -0.2345 0.3785 0.0092 0.0896 7 Li :fxyy -0.2345 0.3785 0.0092 0.0896 8 Li :fxzz -0.9428 -0.3627 -0.6417 -0.3353 9 F :px 0.2245 0.2804 -0.1690 -0.2852 10 F :px 0.0291 0.0405 -1.6137 0.1115 11 F :px 1.0449 1.0074 3.0925 1.4433 12 F :dxz 0.0103 0.0182 0.0104 0.0033 13 F :dxz -0.0582 -0.0172 0.0512 -1.1323 14 F :fxxx -0.0038 -0.0041 0.1073 -0.0161 15 F :fxyy -0.0038 -0.0041 0.1073 -0.0161 16 F :fxzz -0.0022 -0.0039 0.1072 -0.0112 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.3842 -0.2239 0.0390 0.3397 3.6362 0.0717 -0.0000 2 Li :py 0.1440 0.5365 1.7671 -1.1326 -3.8240 -0.0755 0.0000 3 Li :py 0.1547 -1.1404 -1.0646 0.2409 -0.7353 -0.0162 0.0000 4 Li :dyz -0.0290 -0.0173 0.0342 0.2527 -0.2232 0.8323 -0.0000 5 Li :dyz -0.0260 0.1204 -0.3861 -1.1566 0.3319 -0.6645 -0.0000 6 Li :fxxy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 0.6124 7 Li :fyyy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 -0.2041 8 Li :fyzz -0.0042 -0.0162 -0.0655 0.0755 0.1836 -0.5587 -0.0000 9 F :py -0.9000 0.0651 -0.1216 0.2681 -0.2093 -0.0354 0.0000 10 F :py -0.0120 0.0098 -0.0150 -0.1677 0.0775 0.0290 -0.0000 11 F :py -0.0383 0.0026 -0.0046 0.1874 -0.1464 0.2846 0.0000 13 F :dyz 0.0165 -0.0013 0.0028 0.0076 -0.0242 -0.0294 -0.0000 14 F :fxxy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 0.0002 15 F :fyyy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 -0.0001 16 F :fyzz -0.0009 -0.0007 0.0006 0.0130 -0.0046 -0.0029 0.0000 Orbital 8 9 10 11 1 Li :py 2.5891 -5.7102 -2.3252 -3.4700 2 Li :py -0.1317 2.1497 1.2481 1.8241 3 Li :py -1.3387 2.4342 0.8907 1.3290 4 Li :dyz -1.2835 -1.2319 -0.9523 -1.0353 5 Li :dyz 0.2649 0.2430 -0.4277 0.1402 6 Li :fxxy -0.2345 0.3785 0.0092 0.0896 7 Li :fyyy -0.2345 0.3785 0.0092 0.0896 8 Li :fyzz -0.9428 -0.3627 -0.6417 -0.3353 9 F :py 0.2245 0.2804 -0.1690 -0.2852 10 F :py 0.0291 0.0405 -1.6137 0.1115 11 F :py 1.0449 1.0074 3.0925 1.4433 12 F :dyz 0.0103 0.0182 0.0104 0.0033 13 F :dyz -0.0582 -0.0172 0.0512 -1.1323 14 F :fxxy -0.0038 -0.0041 0.1073 -0.0161 15 F :fyyy -0.0038 -0.0041 0.1073 -0.0161 16 F :fyzz -0.0022 -0.0039 0.1072 -0.0112 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2485 -1.1786 0.8493 -0.2279 0.0554 0.0817 2 Li :dxy 1.1669 0.7580 -0.4933 0.0673 -0.0332 -0.0219 3 Li :fxyz -0.0450 0.5929 0.8050 -0.2812 0.0287 0.1039 4 F :dxy 0.0003 0.0031 0.0127 -0.0092 -0.0274 1.1680 5 F :dxy 0.0107 -0.0132 0.0039 1.0561 0.0021 -0.6242 6 F :fxyz -0.0009 0.0013 0.0008 -0.0019 1.0008 0.0293 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:48:16 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -107.2655707937321807 Iter. 1: Coupled cluster CC2 energy : -107.2654185772619684 Iter. 2: Coupled cluster CC2 energy : -107.2684890697194646 Iter. 3: Coupled cluster CC2 energy : -107.2694987132708917 Iter. 4: Coupled cluster CC2 energy : -107.2693588709953900 Iter. 5: Coupled cluster CC2 energy : -107.2693428177816486 Iter. 6: Coupled cluster CC2 energy : -107.2693646437962087 Iter. 7: Coupled cluster CC2 energy : -107.2693664772182842 Iter. 8: Coupled cluster CC2 energy : -107.2693655775004373 Iter. 9: Coupled cluster CC2 energy : -107.2693655645288402 Iter. 10: Coupled cluster CC2 energy : -107.2693655092830340 Iter. 11: Coupled cluster CC2 energy : -107.2693654974808055 Iter. 12: Coupled cluster CC2 energy : -107.2693654970932187 CC2 energy converged to within 0.10D-07 is -107.269365497093 Final 2-norm of the CC vector function: 9.90607315D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9552291882 Total MP2 energy: -107.2655707937 Total CC2 energy: -107.2693654971 +--------------------------------------------+ ! 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: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2363807419 6.4322471874 2 0.3093082119 8.4167045938 3 0.3161185962 8.6020245774 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.032984755204623 @@ 1 2 -106.960057285175338 @@ 1 3 -106.953246900883173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4275 % Double Excitation Contribution : 7.5725 % ||T1||/||T2|| : 3.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.852255 | | 1 1 | 2 4 | 86 | | -0.303108 | | 1 1 | 3 4 | 87 | | 0.251337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.056932 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063470 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.071975 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.056697 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063470 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.071975 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.056697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.192278 Printed all double excitations greater than 0.055036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9869 % Double Excitation Contribution : 7.0131 % ||T1||/||T2|| : 3.6413 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 | 113 | | 0.604008 | | 2 2 | 2 1 | 114 | | -0.291808 | | 3 3 | 1 1 | 128 | | -0.604008 | | 3 3 | 2 1 | 129 | | 0.291808 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063878 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062110 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063878 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.062110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192859 Printed all double excitations greater than 0.052965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0758 % Double Excitation Contribution : 7.9242 % ||T1||/||T2|| : 3.4087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.240419 | | 2 2 | 1 1 | 113 | | 0.602441 | | 2 2 | 2 1 | 114 | | -0.230421 | | 3 3 | 1 1 | 128 | | 0.602441 | | 3 3 | 2 1 | 129 | | -0.230421 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.061638 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.061165 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.059870 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.061638 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.061165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191912 Printed all double excitations greater than 0.056300 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2356044910 6.4111243262 2 0.3032437474 8.2516821206 3 0.3074811202 8.3669869001 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.033761006093755 @@ 1 2 -106.966121749661355 @@ 1 3 -106.961884376854385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9394 % Double Excitation Contribution (+/-): 1.1194 % / 1.9413 % ||T1||/||T2|| : 5.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.867800 | | 1 1 | 2 4 | 86 | | -0.316495 | | 1 1 | 3 4 | 87 | | 0.255115 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.036594 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.036594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6481 % Double Excitation Contribution (+/-): 0.9481 % / 1.4038 % ||T1||/||T2|| : 6.4435 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 | 113 | | 0.592842 | | 2 2 | 2 1 | 114 | | -0.324476 | | 3 3 | 1 1 | 128 | | 0.592842 | | 3 3 | 2 1 | 129 | | -0.324476 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.006370 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007190 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006666 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007167 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.007751 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010333 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.008407 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.008709 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015839 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.016774 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.007018 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.006878 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.013492 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.013885 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.007013 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.007156 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.006828 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.007111 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010402 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.010929 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.007174 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007863 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.010068 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.010902 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.012417 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.013068 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006682 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006988 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006370 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007190 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006666 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007167 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.007751 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010333 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.008407 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.008709 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015839 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016774 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007018 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006878 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.013492 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.013885 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007013 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.007156 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.006828 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.007111 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010402 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.010929 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.007174 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007863 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.010068 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010902 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.012417 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.013068 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006682 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006988 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.016268 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026997 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.019111 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010799 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.013725 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021446 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010572 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008928 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007921 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010616 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026248 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.024834 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.014071 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024160 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.023435 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016809 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.016481 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008753 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009694 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010419 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011867 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.016733 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018778 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.024834 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.014071 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018620 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011858 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.009135 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.010443 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.007666 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006851 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007392 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009192 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.024160 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.023435 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011858 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.009135 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016809 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.016481 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.010443 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007666 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008753 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009694 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010419 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011867 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.006851 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.016733 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018778 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007392 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009192 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.016268 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.026997 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.019111 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010799 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.013725 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021446 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010572 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.008928 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007921 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010616 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006317 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006859 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006859 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006317 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006859 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.006134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4937 % Double Excitation Contribution (+/-): 0.7341 % / 1.7722 % ||T1||/||T2|| : 6.2369 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 | 113 | | -0.609343 | | 2 2 | 2 1 | 114 | | 0.308917 | | 3 3 | 1 1 | 128 | | 0.609343 | | 3 3 | 2 1 | 129 | | -0.308917 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.006523 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007512 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | 0.006842 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007462 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.007996 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010686 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.008548 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009061 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016214 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.017691 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006361 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.006988 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013773 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014468 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006566 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007039 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007014 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007371 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.010752 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.011296 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.007467 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.008115 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.010389 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011262 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.012803 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.013491 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006400 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006712 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006523 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007512 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006842 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007462 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.007996 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010686 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.008548 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.009061 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.016214 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.017691 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006361 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006988 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.013773 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.014468 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.006566 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.007039 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.007014 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.007371 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010752 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011296 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.007467 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.008115 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.010389 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.011262 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.012803 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.013491 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006400 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006712 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.017396 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028357 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019973 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.011169 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014171 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022131 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010541 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008844 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.007674 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010173 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.029638 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.014023 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.027660 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.023046 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026966 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.016035 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018778 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009649 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.009579 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.011407 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.011637 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.018118 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.018610 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014023 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.027660 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.019919 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.008551 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.012270 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007244 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.011007 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008238 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.007635 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023046 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.026966 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.008551 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012270 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016035 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.018778 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.007244 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.011007 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.009649 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009579 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.011407 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011637 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.018118 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018610 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008238 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007635 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.017396 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.028357 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.019973 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.011169 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014171 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022131 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010541 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.008844 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007674 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010173 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006502 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007050 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006867 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006502 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006867 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.006333 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2418144967 6.5801071782 2 0.3053343557 8.3085704664 3 0.3241177089 8.8196915060 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.027551000358301 @@ 2 2 -106.964031141358959 @@ 2 3 -106.945247788199538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5327 % Double Excitation Contribution : 7.4673 % ||T1||/||T2|| : 3.5202 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 | 61 | | 0.851996 | | 1 2 | 2 1 | 62 | | -0.309618 | | 1 2 | 3 1 | 63 | | 0.241415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062274 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.069517 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.055020 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074767 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.080287 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.064414 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.059334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.192388 Printed all double excitations greater than 0.054653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4856 % Double Excitation Contribution : 7.5144 % ||T1||/||T2|| : 3.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.854415 | | 2 1 | 2 4 | 47 | | -0.407992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063976 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.076586 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.054986 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061540 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.075186 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.054913 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.059795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7731 % Double Excitation Contribution : 7.2269 % ||T1||/||T2|| : 3.5829 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 | 61 | | 0.255149 | | 1 2 | 2 1 | 62 | | 0.823677 | | 1 2 | 3 1 | 63 | | 0.329875 | | 1 2 | 4 1 | 64 | | -0.195120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062989 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.084231 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.060658 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054376 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.071110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.192638 Printed all double excitations greater than 0.053766 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2410977394 6.5606032197 2 0.3042170656 8.2781674545 3 0.3217980578 8.7565705879 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.028267757665262 @@ 2 2 -106.965148431520518 @@ 2 3 -106.947567439325582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3319 % Double Excitation Contribution (+/-): 0.8393 % / 1.8289 % ||T1||/||T2|| : 6.0398 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 | 61 | | 0.866259 | | 1 2 | 2 1 | 62 | | -0.329486 | | 1 2 | 3 1 | 63 | | 0.240690 | | 1 2 | 4 1 | 64 | | 0.208053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.035283 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033921 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.040111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0653 % Double Excitation Contribution (+/-): 1.0359 % / 1.8988 % ||T1||/||T2|| : 5.7511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.867188 | | 2 1 | 2 4 | 47 | | -0.427996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038392 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.034939 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3523 % Double Excitation Contribution (+/-): 0.8339 % / 1.8138 % ||T1||/||T2|| : 6.0637 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 | 61 | | 0.282863 | | 1 2 | 2 1 | 62 | | 0.825511 | | 1 2 | 3 1 | 63 | | 0.337335 | | 1 2 | 4 1 | 64 | | -0.217017 | | 1 2 | 6 1 | 66 | | 0.203145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.038926 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.035473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032543 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2418144967 6.5801071782 2 0.3053343557 8.3085704664 3 0.3241177089 8.8196915060 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.027551000358301 @@ 3 2 -106.964031141358944 @@ 3 3 -106.945247788199524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5327 % Double Excitation Contribution : 7.4673 % ||T1||/||T2|| : 3.5202 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 | 67 | | 0.851996 | | 1 3 | 2 1 | 68 | | -0.309618 | | 1 3 | 3 1 | 69 | | 0.241415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074767 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.080287 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.064414 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.059334 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062274 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.069517 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.055020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.192388 Printed all double excitations greater than 0.054653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4856 % Double Excitation Contribution : 7.5144 % ||T1||/||T2|| : 3.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.854415 | | 3 1 | 2 4 | 47 | | -0.407992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061540 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.075186 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.054913 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063976 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.076586 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.054986 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.059795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7731 % Double Excitation Contribution : 7.2269 % ||T1||/||T2|| : 3.5829 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 | 67 | | 0.255149 | | 1 3 | 2 1 | 68 | | 0.823677 | | 1 3 | 3 1 | 69 | | 0.329875 | | 1 3 | 4 1 | 70 | | -0.195120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054376 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.071110 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062989 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.084231 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.060658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.192638 Printed all double excitations greater than 0.053766 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2410977394 6.5606032197 2 0.3042170656 8.2781674545 3 0.3217980578 8.7565705879 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.028267757665262 @@ 3 2 -106.965148431520518 @@ 3 3 -106.947567439325582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3319 % Double Excitation Contribution (+/-): 0.8393 % / 1.8289 % ||T1||/||T2|| : 6.0398 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 | 67 | | 0.866259 | | 1 3 | 2 1 | 68 | | -0.329486 | | 1 3 | 3 1 | 69 | | 0.240690 | | 1 3 | 4 1 | 70 | | 0.208053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033921 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.040111 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.035283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0653 % Double Excitation Contribution (+/-): 1.0359 % / 1.8988 % ||T1||/||T2|| : 5.7511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.867188 | | 3 1 | 2 4 | 47 | | -0.427996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038067 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038392 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.034939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3523 % Double Excitation Contribution (+/-): 0.8339 % / 1.8138 % ||T1||/||T2|| : 6.0637 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 | 67 | | 0.282863 | | 1 3 | 2 1 | 68 | | 0.825511 | | 1 3 | 3 1 | 69 | | 0.337335 | | 1 3 | 4 1 | 70 | | -0.217017 | | 1 3 | 6 1 | 72 | | 0.203145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.035473 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.038926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032543 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3093080025 8.4166988956 2 0.3105508390 8.4505181959 3 0.3863056499 10.5119114614 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.960057494579161 @@ 4 2 -106.958814658125064 @@ 4 3 -106.883059847210603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6403 % Double Excitation Contribution : 7.3597 % ||T1||/||T2|| : 3.5479 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 | 40 | | 0.602853 | | 2 3 | 2 1 | 41 | | -0.291252 | | 3 2 | 1 1 | 25 | | 0.602908 | | 3 2 | 2 1 | 26 | | -0.291279 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.058982 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.058978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.192500 Printed all double excitations greater than 0.054257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8816 % Double Excitation Contribution : 7.1184 % ||T1||/||T2|| : 3.6122 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 | 40 | | 0.605283 | | 2 3 | 2 1 | 41 | | -0.288692 | | 3 2 | 1 1 | 25 | | -0.605244 | | 3 2 | 2 1 | 26 | | 0.288672 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.058766 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.058771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.192750 Printed all double excitations greater than 0.053361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5108 % Double Excitation Contribution : 7.4892 % ||T1||/||T2|| : 3.5146 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 | 40 | | 0.298056 | | 2 3 | 2 1 | 41 | | 0.591243 | | 3 2 | 1 1 | 25 | | 0.297975 | | 3 2 | 2 1 | 26 | | 0.591087 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012554 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012557 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013671 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013213 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013217 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013675 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011289 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020419 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.023816 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.033511 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.020095 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.011840 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.013700 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.023730 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.020499 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.011226 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.017444 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.032243 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.028281 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.026654 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.045806 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.048094 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.038102 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.018196 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.024017 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.035526 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.012195 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.011428 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.011778 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011560 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.020839 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.014876 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.010997 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.012633 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.013676 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.011846 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.013707 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.023737 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.014274 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.014401 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.026649 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.026658 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.045818 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.048110 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.038115 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.018202 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.024024 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.035535 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.018208 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.020218 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.029796 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.016838 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.011845 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021116 | | 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | -0.013179 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.022705 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.014079 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.020930 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.026643 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018216 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.020225 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.029800 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.016841 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.020504 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.011229 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.030074 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.050613 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.054673 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.042318 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019833 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.027379 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.040601 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.020836 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014870 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.010991 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.012629 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.013674 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.014271 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.014397 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.030069 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.050601 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.054655 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.042304 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019828 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.027372 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.040591 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011289 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.011851 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021122 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020427 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.023825 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.033516 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.020100 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.017449 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.032254 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.028290 | | 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | -0.013183 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.022711 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.014082 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.020935 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.011781 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011563 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.012197 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.011431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192365 Printed all double excitations greater than 0.010947 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3074832867 8.3670458534 2 0.3102286097 8.4417498916 3 0.3849577782 10.4752340065 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.961882210361424 @@ 4 2 -106.959136887388254 @@ 4 3 -106.884407718918027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4937 % Double Excitation Contribution (+/-): 0.7341 % / 1.7723 % ||T1||/||T2|| : 6.2369 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 | 40 | | 0.609300 | | 2 3 | 2 1 | 41 | | -0.308860 | | 3 2 | 1 1 | 25 | | 0.609419 | | 3 2 | 2 1 | 26 | | -0.308922 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006501 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006500 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006866 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007049 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007048 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006865 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.006525 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007514 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006843 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007463 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.007996 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010686 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015740 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023908 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.029338 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020668 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010787 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.013820 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021698 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006361 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006988 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006566 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007038 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009519 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008551 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010660 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007245 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009515 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008237 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008248 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008547 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009060 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016210 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017687 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.013772 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.014467 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.007014 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.007372 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010753 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011297 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007468 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008115 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010389 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011262 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.012803 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.013491 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010785 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.013817 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021693 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006399 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006710 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014023 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009516 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010656 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009512 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008247 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013922 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014026 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021155 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023044 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.025982 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.016036 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.018083 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009651 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009967 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011410 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011995 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.018122 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.019053 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006400 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006711 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006524 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007512 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013920 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021151 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025977 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018079 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010399 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012148 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010334 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007133 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009557 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008548 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.009061 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.016214 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017691 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013775 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014471 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.007016 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.007374 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010755 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011299 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007469 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008117 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.010391 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011264 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.012805 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.013493 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010401 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012151 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010337 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007134 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009559 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006842 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007462 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.007994 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010684 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009965 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011993 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.019049 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015737 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023904 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029333 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020664 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006359 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.006986 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.006564 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.007037 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023040 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008548 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009649 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011408 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.016032 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007243 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.018118 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.006333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3612 % Double Excitation Contribution (+/-): 0.7655 % / 1.8732 % ||T1||/||T2|| : 6.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.618954 | | 2 3 | 2 1 | 41 | | -0.296710 | | 3 2 | 1 1 | 25 | | -0.618813 | | 3 2 | 2 1 | 26 | | 0.296647 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006611 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006613 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006989 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006989 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006990 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006990 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.006643 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007653 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006965 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007599 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.008138 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.010880 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.018242 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.025336 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.030208 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.021249 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011002 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.014094 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022117 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.006732 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.006804 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009776 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.008634 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010365 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007440 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009416 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008048 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007814 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008732 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009245 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016548 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.018059 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.014045 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.014746 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.007159 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.007520 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010948 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011505 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007620 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008283 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010594 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011482 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.013038 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.013739 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011004 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014097 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022122 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014777 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009778 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010367 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009417 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007815 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014536 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.014774 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021858 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.024025 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.026607 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016641 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.018428 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010029 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010110 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.011728 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012114 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.018556 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.019325 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006645 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007655 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014538 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021863 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026613 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018433 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008423 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011444 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012130 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010299 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.006937 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009230 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008730 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009243 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016544 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018055 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014041 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014742 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007157 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007518 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010946 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011502 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.007619 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008281 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010591 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011480 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013035 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.013736 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008423 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011442 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012128 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010297 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006936 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.009228 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006967 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007600 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.008140 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010882 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010112 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012117 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.019329 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.018245 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.025341 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030215 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021254 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.006733 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006805 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.024030 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008636 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010031 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011730 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.016645 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007441 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.018560 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.006498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2635 % Double Excitation Contribution (+/-): 0.8458 % / 1.8907 % ||T1||/||T2|| : 5.9618 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 | 40 | | 0.320526 | | 2 3 | 2 1 | 41 | | 0.595719 | | 3 2 | 1 1 | 25 | | 0.320452 | | 3 2 | 2 1 | 26 | | 0.595571 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006641 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006873 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006874 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006642 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009671 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015248 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018025 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.011410 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007336 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012697 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.007708 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010295 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007880 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008719 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.014842 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.016177 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.013243 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.014179 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.015013 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019357 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.022099 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.024054 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.013005 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.018086 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.009181 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009203 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.011609 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012146 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.017002 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017889 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010309 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011169 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007718 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008026 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006776 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.006953 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007377 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007335 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012700 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007170 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.006637 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007225 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.012693 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.013382 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.024314 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.015020 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019360 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.024059 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.018091 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009208 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012151 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017896 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008492 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.024303 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013336 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014974 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016030 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.010794 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.009676 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010269 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011294 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006628 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.010768 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011382 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.007073 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.009677 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.010510 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.012689 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.013378 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008492 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013341 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016035 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.009676 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.007709 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010297 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016743 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021782 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.027362 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.020209 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010028 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.013838 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020454 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010307 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.011167 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007719 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008028 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006774 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006950 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007374 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007167 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.006635 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007223 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016736 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021778 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.027357 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.020204 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010023 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.013832 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020446 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011296 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009671 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015253 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.018031 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.011411 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007881 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008720 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.014846 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.016181 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.013248 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.014185 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006632 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.010772 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011388 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.007077 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.009681 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.010514 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014979 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.022103 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.009185 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.011614 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.010793 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.013011 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010271 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.017009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.006617 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2693654970932187 Iter. 1: Coupled cluster CCSD energy : -107.2615017297452056 Iter. 2: Coupled cluster CCSD energy : -107.2646924795229211 Iter. 3: Coupled cluster CCSD energy : -107.2662720888772583 Iter. 4: Coupled cluster CCSD energy : -107.2661507090195698 Iter. 5: Coupled cluster CCSD energy : -107.2661151154078567 Iter. 6: Coupled cluster CCSD energy : -107.2661048137413928 Iter. 7: Coupled cluster CCSD energy : -107.2660978860017877 Iter. 8: Coupled cluster CCSD energy : -107.2660948536012171 Iter. 9: Coupled cluster CCSD energy : -107.2660950255572629 Iter. 10: Coupled cluster CCSD energy : -107.2660950443008119 Iter. 11: Coupled cluster CCSD energy : -107.2660950732113463 Iter. 12: Coupled cluster CCSD energy : -107.2660950775225643 CCSD energy converged to within 0.10D-07 is -107.266095077523 Final 2-norm of the CC vector function: 7.02497048D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9552291882 Total RSTAR energy: -107.2693654971 Total CCSD energy: -107.2660950775 +--------------------------------------------+ ! 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: 20710 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 0.2757881367 7.5045769494 2 0.3373548992 9.1798937763 3 0.3533342820 9.6147149021 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.990306940781394 @@ 1 2 -106.928740178358467 @@ 1 3 -106.912760795520413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4238 % Double Excitation Contribution : 4.5762 % ||T1||/||T2|| : 4.5664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.841334 | | 1 1 | 2 4 | 86 | | -0.341376 | | 1 1 | 3 4 | 87 | | 0.259151 | | 1 1 | 4 4 | 88 | | 0.216550 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.046669 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.043509 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.046669 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.043509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195370 Printed all double excitations greater than 0.042784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4163 % Double Excitation Contribution : 4.5837 % ||T1||/||T2|| : 4.5625 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 | 113 | | 0.578600 | | 2 2 | 2 1 | 114 | | -0.339663 | | 3 3 | 1 1 | 128 | | -0.578600 | | 3 3 | 2 1 | 129 | | 0.339663 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.045392 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.045392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3091 % Double Excitation Contribution : 4.6909 % ||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 | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.299895 | | 2 2 | 1 1 | 113 | | 0.586909 | | 2 2 | 2 1 | 114 | | -0.238059 | | 3 3 | 1 1 | 128 | | 0.586909 | | 3 3 | 2 1 | 129 | | -0.238059 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.043319 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.043319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043317 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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 0.2740419432 7.4570606067 2 0.3270234873 8.8987617587 3 0.3336289747 9.0785062142 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.992053134299439 @@ 1 2 -106.939071590219271 @@ 1 3 -106.932466102821650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3570 % Double Excitation Contribution (+/-): 0.4904 % / 1.1526 % ||T1||/||T2|| : 7.7371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.845009 | | 1 1 | 2 4 | 86 | | -0.354304 | | 1 1 | 3 4 | 87 | | 0.260102 | | 1 1 | 4 4 | 88 | | 0.232520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.006074 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.006048 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.010564 | | 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | -0.005893 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009048 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | 0.006363 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | 0.006943 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006408 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.009039 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.009507 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.012044 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | -0.006548 | | 1 1 1 1 | 1 16 4 3 | 85 72 | (-) 3642 | -0.007040 | | 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.006827 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.008695 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.018653 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.018293 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | -0.009921 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.017242 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.011216 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.015172 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | -0.021158 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.006634 | | 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | -0.007107 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.007268 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.007684 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.006916 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.006382 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008675 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.005384 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.005999 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.006131 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007346 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.005412 | | 1 1 1 1 | 15 4 4 4 | 99 88 | (-) 4939 | -0.005640 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009885 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.009265 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.011337 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.015164 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018546 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.019514 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.023515 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.016021 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.019408 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009523 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.012468 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.013002 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.015627 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017922 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021891 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005618 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006380 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.005335 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.007627 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.007734 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.009976 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.005941 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.007891 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.005389 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.005147 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.006378 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007534 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.009319 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.006171 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.005456 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006589 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.005974 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.007127 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.005755 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.006063 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.006347 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.005392 | | 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | 0.005759 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009885 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.009265 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.011337 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.015164 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018546 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.019514 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.023515 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.016021 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.019408 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009523 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.012468 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.013002 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.015627 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017922 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021891 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005618 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006380 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.005335 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.007627 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.007734 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.009976 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.005941 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.007891 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.005389 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.005147 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.006378 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007534 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.009319 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.006171 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.005456 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006589 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.005974 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.007127 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.005755 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.006063 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.006347 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.005392 | | 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | 0.005759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.005127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6712 % Double Excitation Contribution (+/-): 0.4824 % / 0.8463 % ||T1||/||T2|| : 8.6173 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 | 113 | | 0.550458 | | 2 2 | 2 1 | 114 | | -0.371008 | | 3 3 | 1 1 | 128 | | 0.550458 | | 3 3 | 2 1 | 129 | | -0.371008 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005509 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005657 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005117 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008244 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005260 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.004729 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.008730 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.009623 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.005452 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.005387 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.008202 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.008983 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.005909 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.006325 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.004960 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.006702 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.007572 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.005108 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.005497 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.004620 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.005752 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.006594 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.007853 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.004723 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008304 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.009639 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006063 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006837 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005509 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005657 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005117 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008244 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005260 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.004729 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.008730 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.009623 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.005452 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.005387 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008202 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.008983 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.005909 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.006325 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.004960 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.006702 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007572 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.005108 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005497 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.004620 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.005752 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.006594 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.007853 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.004723 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008304 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009639 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006063 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006837 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008573 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016950 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013140 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.009135 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011828 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018504 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008595 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007369 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.005821 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008187 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011487 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005225 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.012963 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014497 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.006838 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.015008 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.013455 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.011302 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.010222 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.006231 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.007125 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007732 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.008901 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.011857 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014073 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014497 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.006838 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014262 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011013 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.006756 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009888 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.005795 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.006097 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006261 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007333 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008550 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.015008 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.013455 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011013 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.006756 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007596 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.004750 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011302 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.010222 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009888 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.005795 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.004750 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.005855 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006231 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.007125 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007732 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.008901 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006097 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.006261 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.011857 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014073 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007333 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008550 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.008573 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.016950 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.013140 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009135 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.011828 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018504 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008595 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007369 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005821 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008187 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011487 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005225 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006342 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006892 | | 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | 0.004698 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006892 | | 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | -0.004698 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006342 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006892 | | 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | -0.004698 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006892 | | 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | -0.004698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.004611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5716 % Double Excitation Contribution (+/-): 0.3226 % / 1.1058 % ||T1||/||T2|| : 8.3072 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 | 113 | | -0.573186 | | 2 2 | 2 1 | 114 | | 0.357423 | | 3 3 | 1 1 | 128 | | 0.573186 | | 3 3 | 2 1 | 129 | | -0.357423 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.005929 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006070 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005206 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.008708 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005240 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.004972 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008820 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.010393 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.005664 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.008237 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.009496 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.005326 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.006330 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.005217 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.006878 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007960 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005435 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.004809 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.006061 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006782 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.008224 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008504 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010086 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.005654 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006674 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005929 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006070 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005206 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008708 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005240 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.004972 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.008820 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.010393 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.005664 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008237 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.009496 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.005326 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.006330 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.005217 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.006878 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007960 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005435 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.004809 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006061 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.006782 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008224 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008504 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010086 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005654 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006674 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009392 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018151 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013989 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.009616 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.012417 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.019388 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008744 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007408 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.005741 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.008051 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011185 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.015520 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.006501 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.017131 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.012466 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.017997 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.009274 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.013709 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.006435 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.007707 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.007740 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.009779 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.012226 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.014960 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.006501 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.017131 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.016020 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.005917 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.012299 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.005135 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.011024 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.005343 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.006974 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.006828 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.008585 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.012466 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.017997 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.005917 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012299 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.007935 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | -0.005033 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.009274 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.013709 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.005135 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.011024 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | -0.005033 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.006203 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006435 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.007707 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007740 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.009779 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.005343 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.006974 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012226 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014960 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006828 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008585 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.009392 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018151 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.013989 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009616 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.012417 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019388 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008744 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007408 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005741 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008051 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011185 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006620 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007184 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007071 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006620 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007071 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.004781 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2728006582 7.4232835228 2 0.3423616931 9.3161355684 3 0.3548350460 9.6555527683 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.993294419331988 @@ 2 2 -106.923733384470282 @@ 2 3 -106.911260031506771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2437 % Double Excitation Contribution : 4.7563 % ||T1||/||T2|| : 4.4749 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 | 61 | | 0.845083 | | 1 2 | 2 1 | 62 | | -0.340018 | | 1 2 | 3 1 | 63 | | 0.248292 | | 1 2 | 4 1 | 64 | | 0.219178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.046599 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.047595 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.059504 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.049444 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.056802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195186 Printed all double excitations greater than 0.043618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4863 % Double Excitation Contribution : 4.5137 % ||T1||/||T2|| : 4.5994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.813105 | | 2 1 | 2 4 | 47 | | -0.486565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.047415 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.043085 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.045953 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.042613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4348 % Double Excitation Contribution : 4.5652 % ||T1||/||T2|| : 4.5722 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 | 61 | | 0.278653 | | 1 2 | 2 1 | 62 | | 0.796556 | | 1 2 | 3 1 | 63 | | 0.379421 | | 1 2 | 4 1 | 64 | | -0.203397 | | 1 2 | 6 1 | 66 | | 0.215837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.058934 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.056436 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.045507 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.043391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195381 Printed all double excitations greater than 0.042733 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2698881129 7.3440291326 2 0.3400016434 9.2519153493 3 0.3513400778 9.5604498450 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.996206964667024 @@ 2 2 -106.926093434169374 @@ 2 3 -106.914754999736630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4519 % Double Excitation Contribution (+/-): 0.3856 % / 1.1625 % ||T1||/||T2|| : 7.9747 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 | 61 | | 0.844019 | | 1 2 | 2 1 | 62 | | -0.364471 | | 1 2 | 3 1 | 63 | | 0.242941 | | 1 2 | 4 1 | 64 | | 0.245021 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.028973 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.028127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4506 % Double Excitation Contribution (+/-): 0.4412 % / 1.1083 % ||T1||/||T2|| : 7.9712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.811187 | | 2 1 | 2 4 | 47 | | -0.506090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008809 | | 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006561 | | 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009543 | | 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005925 | | 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005927 | | 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006312 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005950 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008912 | | 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.012123 | | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.014767 | | 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | 0.019439 | | 2 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.005733 | | 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | 0.006678 | | 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.009706 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.009180 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.016636 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.017944 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.023015 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | 0.013222 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.017310 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.009792 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012364 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.011469 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.013974 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.017844 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.021329 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005399 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005965 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.009354 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.010802 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.014766 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017129 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.019527 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.022985 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.014600 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.017313 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009549 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012183 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.011441 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.013899 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.017722 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.021268 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005298 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005966 | | 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005281 | | 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005743 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006101 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.006797 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.005209 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.010625 | | 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.011002 | | 2 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | -0.005679 | | 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010318 | | 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.005989 | | 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.008528 | | 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.012583 | | 2 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005216 | | 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | -0.009542 | | 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005422 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005881 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008860 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.009986 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.011417 | | 1 1 2 1 | 9 13 1 3 | 69 69 | (+) 6461 | 0.005360 | | 1 1 2 1 | 9 13 1 3 | 69 69 | (-) 6461 | -0.005624 | | 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | -0.007096 | | 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | -0.006091 | | 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | 0.006435 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.008403 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.018579 | | 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010276 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.008732 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.013396 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | -0.007348 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | 0.011934 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | 0.005931 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | -0.007358 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | 0.007917 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.009615 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.010078 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.012136 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.005648 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.006690 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009451 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.011110 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.011278 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.013594 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | -0.010048 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | 0.011816 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | 0.005514 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | -0.007170 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | 0.007976 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | -0.009445 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.009933 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.012150 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.017117 | | 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | 0.010044 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | -0.015761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.004979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5006 % Double Excitation Contribution (+/-): 0.3712 % / 1.1282 % ||T1||/||T2|| : 8.1053 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 | 61 | | 0.319748 | | 1 2 | 2 1 | 62 | | 0.778853 | | 1 2 | 3 1 | 63 | | 0.386343 | | 1 2 | 4 1 | 64 | | -0.226089 | | 1 2 | 6 1 | 66 | | 0.243628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.026834 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024490 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2728006582 7.4232835228 2 0.3423616931 9.3161355684 3 0.3548350460 9.6555527683 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.993294419332003 @@ 3 2 -106.923733384470282 @@ 3 3 -106.911260031506785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2437 % Double Excitation Contribution : 4.7563 % ||T1||/||T2|| : 4.4749 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 | 67 | | 0.845083 | | 1 3 | 2 1 | 68 | | -0.340018 | | 1 3 | 3 1 | 69 | | 0.248292 | | 1 3 | 4 1 | 70 | | 0.219178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.047595 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.059504 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.049444 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.056802 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.046599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195186 Printed all double excitations greater than 0.043618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4863 % Double Excitation Contribution : 4.5137 % ||T1||/||T2|| : 4.5994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.813105 | | 3 1 | 2 4 | 47 | | -0.486565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.045953 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.042613 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.047415 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.043085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4348 % Double Excitation Contribution : 4.5652 % ||T1||/||T2|| : 4.5722 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 | 67 | | 0.278653 | | 1 3 | 2 1 | 68 | | 0.796556 | | 1 3 | 3 1 | 69 | | 0.379421 | | 1 3 | 4 1 | 70 | | -0.203397 | | 1 3 | 6 1 | 72 | | 0.215837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.045507 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.043391 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.058934 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.056436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195381 Printed all double excitations greater than 0.042733 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2698881129 7.3440291326 2 0.3400016434 9.2519153493 3 0.3513400778 9.5604498450 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.996206964667039 @@ 3 2 -106.926093434169374 @@ 3 3 -106.914754999736644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4519 % Double Excitation Contribution (+/-): 0.3856 % / 1.1625 % ||T1||/||T2|| : 7.9747 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 | 67 | | 0.844019 | | 1 3 | 2 1 | 68 | | -0.364471 | | 1 3 | 3 1 | 69 | | 0.242941 | | 1 3 | 4 1 | 70 | | 0.245021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.028973 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.028127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4506 % Double Excitation Contribution (+/-): 0.4412 % / 1.1083 % ||T1||/||T2|| : 7.9712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.811187 | | 3 1 | 2 4 | 47 | | -0.506090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008809 | | 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006561 | | 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009542 | | 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005927 | | 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005925 | | 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006312 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005950 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008912 | | 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.012123 | | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.014767 | | 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | 0.019439 | | 3 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.005733 | | 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | 0.006678 | | 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.010802 | | 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017129 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.022985 | | 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.017313 | | 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012183 | | 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.013899 | | 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.021268 | | 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005966 | | 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.009706 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.009180 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.016636 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.017944 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.023015 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.013222 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.017310 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009792 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012364 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.011469 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.013974 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.017844 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.021329 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005399 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005965 | | 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005281 | | 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005743 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006101 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.006797 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.005209 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.010625 | | 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.011002 | | 3 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | -0.005679 | | 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010318 | | 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.005989 | | 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.008528 | | 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.012583 | | 3 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005216 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005881 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008860 | | 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.006690 | | 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.011110 | | 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | -0.009543 | | 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005422 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.009986 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.011417 | | 1 1 3 1 | 3 13 1 3 | 69 69 | (+) 6461 | 0.005360 | | 1 1 3 1 | 3 13 1 3 | 69 69 | (-) 6461 | -0.005624 | | 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | -0.007096 | | 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | -0.006091 | | 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | 0.006435 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.008403 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.018579 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.017117 | | 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | 0.010044 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | -0.015761 | | 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.013594 | | 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | 0.011816 | | 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | -0.007170 | | 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | -0.009445 | | 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.012150 | | 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010276 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.008732 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.013396 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | -0.007348 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | 0.011934 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | 0.005931 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | -0.007358 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | 0.007917 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.009615 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.010078 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.012136 | | 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.005648 | | 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009451 | | 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.011278 | | 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | 0.010048 | | 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.009354 | | 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.014766 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.019527 | | 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | -0.014600 | | 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | -0.005514 | | 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | -0.007976 | | 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.009933 | | 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.009549 | | 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.011441 | | 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.017722 | | 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.004979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5006 % Double Excitation Contribution (+/-): 0.3712 % / 1.1282 % ||T1||/||T2|| : 8.1053 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 | 67 | | 0.319748 | | 1 3 | 2 1 | 68 | | 0.778853 | | 1 3 | 3 1 | 69 | | 0.386343 | | 1 3 | 4 1 | 70 | | -0.226089 | | 1 3 | 6 1 | 72 | | 0.243628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.026834 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024490 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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 0.3373541064 9.1798722052 2 0.3386919960 9.2162780321 3 0.4188120609 11.3964559007 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.928740971080131 @@ 4 2 -106.927403081517554 @@ 4 3 -106.847283016631721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2395 % Double Excitation Contribution : 4.7605 % ||T1||/||T2|| : 4.4728 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 | 40 | | 0.578058 | | 2 3 | 2 1 | 41 | | -0.339349 | | 3 2 | 1 1 | 25 | | 0.578059 | | 3 2 | 2 1 | 26 | | -0.339349 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013374 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013374 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014486 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014355 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014355 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014486 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011965 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012255 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017562 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.009398 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020673 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.031661 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.041282 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.031825 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.019441 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.025458 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.039199 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009316 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.009922 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.010604 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011867 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.012856 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017877 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.019502 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.017375 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.008864 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013009 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016155 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.009970 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.020893 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.019053 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.010498 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.015975 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012245 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.016564 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020260 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019441 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.025458 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039199 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009316 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012539 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012856 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017877 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.019502 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.017375 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.008864 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013009 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016155 | | 4 1 1 1 | 6 27 2 4 | 12 111 | 14788 | -0.009699 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.017909 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026451 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.033703 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.025532 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.015697 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.019573 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.030205 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010217 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.012539 | | 3 1 2 1 | 3 15 1 3 | 27 71 | 12643 | -0.009699 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011965 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017909 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026451 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.033703 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.025532 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.009922 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013901 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020267 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023786 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.020332 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010916 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.016051 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021402 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.009970 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.020893 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.019053 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.010498 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.015975 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012245 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.016564 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020260 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013901 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020267 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.023786 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.020332 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010916 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.016051 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021402 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012255 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017562 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.009398 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015697 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.019573 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.030205 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020673 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.031661 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.041282 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.031825 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.010604 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011866 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.008727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4816 % Double Excitation Contribution : 4.5184 % ||T1||/||T2|| : 4.5969 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 | 40 | | 0.580008 | | 2 3 | 2 1 | 41 | | -0.337949 | | 3 2 | 1 1 | 25 | | -0.580010 | | 3 2 | 2 1 | 26 | | 0.337950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013426 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013426 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014559 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014559 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008627 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.008627 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014559 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.008627 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014559 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008627 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008674 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011983 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.012258 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017613 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.009419 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.017692 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.029939 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.040655 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.031315 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.019386 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.025331 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.039150 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.009297 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.009873 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.010597 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.011828 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012385 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.017196 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.019109 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.016960 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.008822 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.012991 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016227 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.009993 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.020992 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.019111 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.010536 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.016037 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012291 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.016630 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020337 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019386 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.025331 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039150 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009297 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012525 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012385 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017196 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.019108 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.016960 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.008822 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.012991 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016227 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.017692 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026221 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.033602 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.025478 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.015739 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.019657 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.030378 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.010206 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.008586 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.012525 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008674 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011983 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017692 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026221 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.033602 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.025478 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.009873 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.008666 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.017196 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.022384 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.019333 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010671 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.015682 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021038 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.009993 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.020992 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.019111 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.010536 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.016037 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.012291 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.016630 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.020338 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.008666 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.017196 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.022384 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.019333 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.010671 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.015682 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.021038 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012258 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017613 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.009419 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015739 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.019657 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.030378 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.017692 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029939 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.040654 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.031315 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.010597 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011828 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010206 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.008586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.008503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3524 % Double Excitation Contribution : 4.6476 % ||T1||/||T2|| : 4.5295 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 | 40 | | 0.363687 | | 2 3 | 2 1 | 41 | | 0.560666 | | 3 2 | 1 1 | 25 | | 0.363640 | | 3 2 | 2 1 | 26 | | 0.560594 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012962 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012963 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.008976 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.009085 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014071 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013916 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.009086 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013918 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.008977 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014073 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011450 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.012930 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.017174 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.026344 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.018223 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.012623 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.015150 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026045 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.016955 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.009566 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.009928 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.019195 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.019042 | | 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.008944 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013200 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.028303 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.031410 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026842 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.014737 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.020219 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.028406 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.012256 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.010480 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.011606 | | 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | -0.008990 | | 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | 0.009260 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.011907 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.010852 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.014609 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.011459 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.009505 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.009626 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.011398 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.012420 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.012625 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.015152 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026048 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011426 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.012052 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.020421 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.013202 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.028306 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.031414 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026845 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.014739 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.020222 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.028410 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.011080 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.012954 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.021387 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.013482 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.010089 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.011066 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020331 | | 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | -0.009639 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.016194 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.010404 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.015528 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.020418 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.011081 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.012956 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.021390 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.013484 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.016957 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.009568 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.016757 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.032717 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.039015 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.032371 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.018429 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.025607 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.037180 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.014607 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.011457 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.009504 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.009624 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.011396 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012419 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011425 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.012051 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.016755 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.032713 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.039010 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.032367 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.018427 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.025603 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.037175 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011452 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.010090 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.011067 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020334 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.012932 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.017177 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.026348 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.018226 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.009930 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.019198 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.019044 | | 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | -0.009641 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.016196 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.010406 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.015530 | | 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.008945 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.011908 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.010853 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.012257 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.010481 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.011607 | | 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | -0.008991 | | 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | 0.009261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.008623 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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 0.3336269861 9.0784521015 2 0.3381653357 9.2019468761 3 0.4170027025 11.3472207552 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.932468091424781 @@ 4 2 -106.927929741828450 @@ 4 3 -106.849092374991386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5716 % Double Excitation Contribution (+/-): 0.3226 % / 1.1058 % ||T1||/||T2|| : 8.3071 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 | 40 | | 0.573183 | | 2 3 | 2 1 | 41 | | -0.357424 | | 3 2 | 1 1 | 25 | | 0.573183 | | 3 2 | 2 1 | 26 | | -0.357425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006621 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006621 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007072 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007184 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007184 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007072 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005929 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006070 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005206 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008708 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008638 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014666 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020002 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.015445 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009598 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.012573 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019421 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005240 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.005665 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.005326 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006330 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007186 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.005917 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.009295 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.005134 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008382 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.005343 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006684 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006828 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008474 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.004972 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.008820 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.010392 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008237 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009495 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.005217 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.006878 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007960 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.004809 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006061 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006783 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008224 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008504 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010085 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009598 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.012573 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019421 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005655 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006674 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006500 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007186 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009295 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008382 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006684 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008474 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.006882 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006500 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011857 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012467 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016144 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009274 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.012252 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006435 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007725 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007739 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009622 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012227 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014926 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005435 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005655 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006674 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005929 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006882 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011857 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016144 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012252 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005240 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008836 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011748 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010049 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005692 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008342 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011296 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.004972 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.008820 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.010392 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008237 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009495 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.005217 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.006878 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007960 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.004809 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006061 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006783 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008224 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008504 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010085 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008836 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011748 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010049 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005692 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008342 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011296 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006070 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005206 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008708 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007725 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009622 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014926 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008638 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014666 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020002 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.015445 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.005665 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.005326 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006330 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005435 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012467 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005917 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006435 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007739 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.005343 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009274 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.005134 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012227 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.004781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4914 % Double Excitation Contribution (+/-): 0.3365 % / 1.1721 % ||T1||/||T2|| : 8.0800 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 | 40 | | 0.587550 | | 2 3 | 2 1 | 41 | | -0.344627 | | 3 2 | 1 1 | 25 | | -0.587550 | | 3 2 | 2 1 | 26 | | 0.344626 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006811 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006811 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007286 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007286 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007286 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007286 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006082 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006231 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005331 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008921 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010390 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.015965 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020900 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016124 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009888 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.012964 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.019978 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005037 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.005405 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.005111 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.006072 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007220 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006017 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009078 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.005303 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008275 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.005472 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.006409 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006784 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008023 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.005081 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.009010 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.010637 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008414 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009697 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.005337 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007011 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008129 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.004935 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006223 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006949 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008421 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008683 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010304 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009888 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.012964 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019978 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005413 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006394 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006984 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007220 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009078 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008275 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006409 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008023 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.007179 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.006984 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012307 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.013185 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016652 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009792 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.012591 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006814 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007907 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.008116 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.009808 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.012743 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015228 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005216 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.005413 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.006394 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006082 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007179 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012307 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016652 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012591 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005037 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006878 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010025 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011967 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010171 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005564 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008185 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010971 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.005081 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.009010 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.010637 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.008414 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009697 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.005337 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007011 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008129 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.004935 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006223 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006949 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008421 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008683 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010304 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006878 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010025 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011967 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010171 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005564 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008185 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010971 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006231 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005331 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008921 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007907 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009808 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015228 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010390 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015965 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020900 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.016124 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.005405 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.005111 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006072 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005216 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013185 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006017 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006814 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008116 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.005472 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009792 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.005303 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012743 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.004913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4796 % Double Excitation Contribution (+/-): 0.3712 % / 1.1493 % ||T1||/||T2|| : 8.0480 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 | 40 | | 0.390553 | | 2 3 | 2 1 | 41 | | 0.552440 | | 3 2 | 1 1 | 25 | | 0.390555 | | 3 2 | 2 1 | 26 | | 0.552444 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006375 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006375 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006806 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006940 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006940 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006806 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006136 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.005914 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010883 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.014213 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010409 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006790 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.008251 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013949 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.004984 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008361 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008058 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009511 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007961 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009434 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.008669 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010607 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.012372 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015285 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007148 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012056 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.006097 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007202 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007719 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009752 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011304 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.013965 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.005295 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.006696 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.007766 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.005429 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006151 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.005103 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.005101 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.005104 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006080 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.005571 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006663 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006790 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.008251 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013949 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.005640 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005913 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.008498 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.010104 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013483 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.008669 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010607 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015285 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012056 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007202 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009752 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.013965 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013483 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009023 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.010363 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.011577 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.008269 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.008012 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005444 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.004963 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.006108 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009065 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010902 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006917 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008015 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.005139 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006247 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.007674 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.008498 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.010104 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009023 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.011577 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.008012 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.004983 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008360 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009920 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013420 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.019056 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014946 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009043 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.012446 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.018303 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.006696 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.007766 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.005429 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.006151 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005103 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.005101 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.005104 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006080 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005571 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006663 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.005640 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005913 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009920 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013420 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.019056 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014946 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009043 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.012446 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.018303 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006136 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005444 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.006108 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010902 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005914 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010883 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.014213 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.010409 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008058 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009511 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007961 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009434 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006917 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008015 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.005139 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006247 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.007674 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.010363 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.012372 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.006097 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.004963 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007719 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.008269 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.007148 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009065 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011304 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.005295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.004932 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2660950775225643 Iter. 1: Coupled cluster CC3 energy : -107.2750180696561983 Iter. 2: Coupled cluster CC3 energy : -107.2744858291735000 Iter. 3: Coupled cluster CC3 energy : -107.2745919900891067 Iter. 4: Coupled cluster CC3 energy : -107.2746512453094851 Iter. 5: Coupled cluster CC3 energy : -107.2746558827478083 Iter. 6: Coupled cluster CC3 energy : -107.2746507686433262 Iter. 7: Coupled cluster CC3 energy : -107.2746511725122787 Iter. 8: Coupled cluster CC3 energy : -107.2746515599862249 Iter. 9: Coupled cluster CC3 energy : -107.2746514507528275 Iter. 10: Coupled cluster CC3 energy : -107.2746514865053911 Iter. 11: Coupled cluster CC3 energy : -107.2746514891554597 CC3 energy converged to within 0.10D-07 is -107.274651489155 Final 2-norm of the CC vector function: 5.65005608D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9552291882 Total RSTAR energy: -107.2660950775 Total CC3 energy: -107.2746514892 +--------------------------------------------+ ! 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: 20710 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= 0.353334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2718592002 7.3976651464 2 0.3372802054 9.1778612556 3 0.3510252597 9.5518832098 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.002792289000553 @@ 1 2 -106.937371283755581 @@ 1 3 -106.923626229431278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2860 % Double Excitation Contribution : 8.7140 % ||T1||/||T2|| : 3.2366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.824020 | | 1 1 | 2 4 | 86 | | -0.327140 | | 1 1 | 3 4 | 87 | | 0.261580 | | 1 1 | 4 4 | 88 | | 0.208686 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068749 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.077867 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.061987 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068749 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.077867 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.061987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.191087 Printed all double excitations greater than 0.059039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5275 % Double Excitation Contribution : 7.4725 % ||T1||/||T2|| : 3.5189 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 | 113 | | 0.568204 | | 2 2 | 2 1 | 114 | | -0.336706 | | 3 3 | 1 1 | 128 | | -0.568204 | | 3 3 | 2 1 | 129 | | 0.336706 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064349 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062777 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064349 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.062777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.192382 Printed all double excitations greater than 0.054672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4459 % Double Excitation Contribution : 8.5541 % ||T1||/||T2|| : 3.2696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.245179 | | 2 2 | 1 1 | 113 | | 0.584450 | | 2 2 | 2 1 | 114 | | -0.250846 | | 3 3 | 1 1 | 128 | | 0.584450 | | 3 3 | 2 1 | 129 | | -0.250846 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.062732 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062516 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.059375 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062732 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.062516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.191255 Printed all double excitations greater than 0.058495 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= 0.351025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271866 7.397847 2 0.337283 9.177949 3 0.351030 9.552013 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.923621468269189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2939 % Double Excitation Contribution : 8.7061 % ||T1||/||T2|| : 3.2382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.824061 | | 1 1 | 2 4 | 86 | | -0.327154 | | 1 1 | 3 4 | 87 | | 0.261586 | | 1 1 | 4 4 | 88 | | 0.208685 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068695 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.077819 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.061953 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068695 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.077819 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.061953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.191096 Printed all double excitations greater than 0.059012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5323 % Double Excitation Contribution : 7.4677 % ||T1||/||T2|| : 3.5201 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 | 113 | | 0.568238 | | 2 2 | 2 1 | 114 | | -0.336685 | | 3 3 | 1 1 | 128 | | -0.568238 | | 3 3 | 2 1 | 129 | | 0.336685 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064313 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062756 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064313 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.062756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.192387 Printed all double excitations greater than 0.054654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4531 % Double Excitation Contribution : 8.5469 % ||T1||/||T2|| : 3.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.245188 | | 2 2 | 1 1 | 113 | | 0.584472 | | 2 2 | 2 1 | 114 | | -0.250855 | | 3 3 | 1 1 | 128 | | 0.584472 | | 3 3 | 2 1 | 129 | | -0.250855 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.062694 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062486 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.059327 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062694 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.062486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058470 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= 0.337283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271890 7.398513 2 0.337281 9.177892 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.937370137477274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3414 % Double Excitation Contribution : 8.6586 % ||T1||/||T2|| : 3.2480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.824286 | | 1 1 | 2 4 | 86 | | -0.327235 | | 1 1 | 3 4 | 87 | | 0.261636 | | 1 1 | 4 4 | 88 | | 0.208733 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068328 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.077499 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.061736 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068328 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.077499 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.061736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.191145 Printed all double excitations greater than 0.058851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5591 % Double Excitation Contribution : 7.4409 % ||T1||/||T2|| : 3.5269 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 | 113 | | 0.568368 | | 2 2 | 2 1 | 114 | | -0.336669 | | 3 3 | 1 1 | 128 | | -0.568368 | | 3 3 | 2 1 | 129 | | 0.336669 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064108 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062612 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064108 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.062612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.192415 Printed all double excitations greater than 0.054556 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272035 7.402446 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272035 7.402455 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 -107.002616267088285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5513 % Double Excitation Contribution : 8.4487 % ||T1||/||T2|| : 3.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.825115 | | 1 1 | 2 4 | 86 | | -0.327898 | | 1 1 | 3 4 | 87 | | 0.261653 | | 1 1 | 4 4 | 88 | | 0.209253 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066694 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.076082 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.060744 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066694 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.076082 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.060744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.191365 Printed all double excitations greater than 0.058133 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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= 0.333629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2705596958 7.3623038353 2 0.3286681908 8.9435164180 3 0.3343419042 9.0979060116 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.004091793314416 @@ 1 2 -106.945983298336813 @@ 1 3 -106.940309584993926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5268 % Double Excitation Contribution (+/-): 1.2203 % / 2.2529 % ||T1||/||T2|| : 5.2718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.840083 | | 1 1 | 2 4 | 86 | | -0.342953 | | 1 1 | 3 4 | 87 | | 0.266260 | | 1 1 | 4 4 | 88 | | 0.225494 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.039519 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.039519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6988 % Double Excitation Contribution (+/-): 0.9887 % / 1.3124 % ||T1||/||T2|| : 6.5158 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 | 113 | | 0.550701 | | 2 2 | 2 1 | 114 | | -0.367701 | | 3 3 | 1 1 | 128 | | 0.550701 | | 3 3 | 2 1 | 129 | | -0.367701 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006721 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006584 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008857 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.007730 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.007983 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.014441 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.015196 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.008434 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008047 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012107 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012721 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008190 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008495 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.006483 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008642 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009506 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006358 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006698 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.006775 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007646 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008990 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009213 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010571 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006678 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007431 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006721 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006584 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008857 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007730 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.007983 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.014441 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.015196 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008434 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008047 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012107 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.012721 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008190 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008495 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006483 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008642 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009506 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006358 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006698 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006775 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007646 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008990 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009213 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010571 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006678 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007431 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013322 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024254 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018329 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010602 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014023 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020338 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011946 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009833 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006672 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009583 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012432 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.025205 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026337 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011846 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024266 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021089 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017993 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.015557 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007680 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008683 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009826 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011046 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013350 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015801 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026337 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011846 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023916 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.016568 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010228 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014554 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.008364 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007476 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007659 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007930 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009424 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.024266 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021089 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.016568 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010228 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009758 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006130 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017993 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015557 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014554 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.008364 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006130 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007529 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007680 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008683 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009826 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011046 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007476 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007659 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013350 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015801 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007930 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009424 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013322 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.024254 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.018329 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010602 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014023 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020338 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011946 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009833 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006672 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009583 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012432 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006731 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007353 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007353 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006731 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007353 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.006068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5192 % Double Excitation Contribution (+/-): 0.5885 % / 1.8924 % ||T1||/||T2|| : 6.2697 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 | 113 | | -0.570697 | | 2 2 | 2 1 | 114 | | 0.355316 | | 3 3 | 1 1 | 128 | | 0.570697 | | 3 3 | 2 1 | 129 | | -0.355316 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007208 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007059 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009326 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.007851 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.008343 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.014672 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016356 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007557 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008490 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012241 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013406 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007553 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.008543 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.006803 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008872 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009974 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006668 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007119 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007843 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009389 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009395 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011035 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007311 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007208 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007059 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009326 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007851 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.008343 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.014672 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016356 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007557 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008490 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012241 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.013406 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007553 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008543 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006803 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008872 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009974 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006668 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007119 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007843 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009389 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009395 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011035 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007311 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.014476 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025853 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019438 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.011131 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014690 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.021247 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012203 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009928 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.006636 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.009505 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012197 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028017 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.011935 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.029123 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.020568 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.027489 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014858 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.020639 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008071 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.009191 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.009886 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012033 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013866 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016594 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.011935 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.029123 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025415 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.009488 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.017697 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007773 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.015558 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.006780 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008388 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007677 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009249 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.020568 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.027489 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.009488 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.017697 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009808 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.014858 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.020639 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.007773 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.015558 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.007707 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008071 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009191 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009886 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012033 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006780 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.008388 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013866 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016594 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007677 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009249 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014476 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025853 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.019438 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.011131 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014690 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021247 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012203 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009928 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006636 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009505 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012197 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006998 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007633 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007524 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006998 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007524 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.006300 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= 0.334342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270568 7.362536 2 0.328674 8.943672 3 0.334348 9.098064 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.940303762244099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5268 % Double Excitation Contribution (+/-): 1.2203 % / 2.2529 % ||T1||/||T2|| : 5.2718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.840083 | | 1 1 | 2 4 | 86 | | -0.342953 | | 1 1 | 3 4 | 87 | | 0.266260 | | 1 1 | 4 4 | 88 | | 0.225494 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.039519 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.039519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6988 % Double Excitation Contribution (+/-): 0.9887 % / 1.3124 % ||T1||/||T2|| : 6.5158 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 | 113 | | 0.550701 | | 2 2 | 2 1 | 114 | | -0.367701 | | 3 3 | 1 1 | 128 | | 0.550701 | | 3 3 | 2 1 | 129 | | -0.367701 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006721 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006584 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008857 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.007730 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.007983 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.014441 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.015196 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.008434 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008047 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012107 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012721 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008190 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008495 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.006483 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008642 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009506 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006358 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006698 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.006775 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007646 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008990 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009213 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010571 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006678 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007431 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006721 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006584 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008857 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007730 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.007983 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.014441 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.015196 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008434 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008047 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012107 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.012721 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008190 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008495 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006483 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008642 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009506 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006358 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006698 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006775 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007646 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008990 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009213 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010571 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006678 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007431 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013322 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024254 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018329 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010602 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014023 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020338 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011946 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009833 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006672 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009583 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012432 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.025205 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026337 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011846 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024266 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021089 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017993 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.015557 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007680 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008683 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009826 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011046 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013350 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015801 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026337 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011846 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023916 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.016568 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010228 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014554 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.008364 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007476 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007659 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007930 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009424 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.024266 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021089 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.016568 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010228 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009758 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006130 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017993 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015557 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014554 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.008364 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006130 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007529 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007680 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008683 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009826 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011046 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007476 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007659 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013350 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015801 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007930 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009424 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013322 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.024254 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.018329 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010602 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014023 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020338 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011946 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009833 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006672 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009583 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012432 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006731 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007353 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007353 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006731 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007353 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.006068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5192 % Double Excitation Contribution (+/-): 0.5885 % / 1.8924 % ||T1||/||T2|| : 6.2697 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 | 113 | | -0.570697 | | 2 2 | 2 1 | 114 | | 0.355316 | | 3 3 | 1 1 | 128 | | 0.570697 | | 3 3 | 2 1 | 129 | | -0.355316 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007208 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007059 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009326 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.007851 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.008343 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.014672 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016356 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007557 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008490 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012241 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013406 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007553 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.008543 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.006803 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008872 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009974 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006668 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007119 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007843 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009389 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009395 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011035 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007311 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007208 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007059 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009326 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007851 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.008343 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.014672 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016356 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007557 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008490 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012241 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.013406 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007553 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008543 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006803 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008872 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009974 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006668 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007119 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007843 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009389 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009395 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011035 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007311 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.014476 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025853 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019438 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.011131 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014690 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.021247 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012203 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009928 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.006636 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.009505 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012197 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028017 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.011935 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.029123 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.020568 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.027489 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014858 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.020639 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008071 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.009191 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.009886 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012033 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013866 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016594 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.011935 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.029123 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025415 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.009488 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.017697 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007773 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.015558 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.006780 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008388 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007677 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009249 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.020568 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.027489 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.009488 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.017697 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009808 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.014858 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.020639 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.007773 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.015558 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.007707 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008071 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009191 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009886 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012033 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006780 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.008388 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013866 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016594 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007677 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009249 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014476 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025853 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.019438 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.011131 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014690 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021247 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012203 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009928 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006636 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009505 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012197 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006998 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007633 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007524 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006998 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007524 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.006300 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= 0.328674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270578 7.362789 2 0.328665 8.943441 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.945986064068705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5347 % Double Excitation Contribution (+/-): 1.2172 % / 2.2481 % ||T1||/||T2|| : 5.2780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.840135 | | 1 1 | 2 4 | 86 | | -0.342944 | | 1 1 | 3 4 | 87 | | 0.266251 | | 1 1 | 4 4 | 88 | | 0.225510 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.039462 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.039462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7021 % Double Excitation Contribution (+/-): 0.9870 % / 1.3109 % ||T1||/||T2|| : 6.5207 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 | 113 | | 0.550723 | | 2 2 | 2 1 | 114 | | -0.367703 | | 3 3 | 1 1 | 128 | | 0.550723 | | 3 3 | 2 1 | 129 | | -0.367703 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006717 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006581 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008856 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.007719 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.007970 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.014423 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.015177 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.008426 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008039 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012097 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012709 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008184 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008489 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.006479 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008637 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009501 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006355 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006695 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.006774 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007644 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008988 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009212 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010570 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006677 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007429 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006717 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006581 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008856 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007719 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.007970 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.014423 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.015177 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008426 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008039 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012097 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.012709 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008184 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008489 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006479 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008637 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009501 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006355 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006695 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006774 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007644 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008988 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009212 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010570 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006677 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007429 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013303 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024229 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018317 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010598 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014019 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020335 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011934 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009826 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006670 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009580 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012431 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.025163 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026300 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011829 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024239 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021063 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017975 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.015543 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007677 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008679 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009822 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011043 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013347 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015799 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026300 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011829 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023889 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.016555 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010217 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014543 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.008358 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007474 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007656 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007929 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009422 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.024239 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021063 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.016555 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010217 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009755 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006127 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017975 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015543 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014543 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.008358 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006127 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007525 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007677 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008679 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009822 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011043 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007474 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007656 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013347 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015799 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007929 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009422 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013303 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.024229 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.018317 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010598 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014019 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020335 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011934 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009826 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006670 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009580 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012431 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006731 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007353 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007353 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006731 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007353 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.197689 Printed all double excitations greater than 0.006063 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270684 7.365696 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270686 7.365729 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 -107.003965909784597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6258 % Double Excitation Contribution (+/-): 1.1770 % / 2.1972 % ||T1||/||T2|| : 5.3514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.840447 | | 1 1 | 2 4 | 86 | | -0.343265 | | 1 1 | 3 4 | 87 | | 0.266162 | | 1 1 | 4 4 | 88 | | 0.225846 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.038810 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.038810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196597 Printed all double excitations greater than 0.036738 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.354835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2712912663 7.3822108809 2 0.3401382091 9.2556314918 3 0.3548248199 9.6552745019 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.003360222826018 @@ 2 2 -106.934513280073105 @@ 2 3 -106.919826669242156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6574 % Double Excitation Contribution : 8.3426 % ||T1||/||T2|| : 3.3146 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 | 61 | | 0.827917 | | 1 2 | 2 1 | 62 | | -0.331604 | | 1 2 | 3 1 | 63 | | 0.248689 | | 1 2 | 4 1 | 64 | | 0.215873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065487 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.073826 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.059341 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073874 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.085259 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.068908 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.060945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8477 % Double Excitation Contribution : 8.1523 % ||T1||/||T2|| : 3.3566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.797220 | | 2 1 | 2 4 | 47 | | -0.478942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064289 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.075590 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062412 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.074345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.191674 Printed all double excitations greater than 0.057105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2501 % Double Excitation Contribution : 7.7499 % ||T1||/||T2|| : 3.4501 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 | 61 | | 0.269671 | | 1 2 | 2 1 | 62 | | 0.783029 | | 1 2 | 3 1 | 63 | | 0.373513 | | 1 2 | 4 1 | 64 | | -0.206226 | | 1 2 | 6 1 | 66 | | 0.211204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062610 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.082312 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | 0.056396 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.060980 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.069773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192094 Printed all double excitations greater than 0.055677 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= 0.354825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271291 7.382211 2 0.340138 9.255631 3 0.354825 9.655274 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 -106.919826688497864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6574 % Double Excitation Contribution : 8.3426 % ||T1||/||T2|| : 3.3146 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 | 61 | | 0.827917 | | 1 2 | 2 1 | 62 | | -0.331604 | | 1 2 | 3 1 | 63 | | 0.248689 | | 1 2 | 4 1 | 64 | | 0.215873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065487 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.073826 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.059341 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073874 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.085259 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.068908 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.060945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8477 % Double Excitation Contribution : 8.1523 % ||T1||/||T2|| : 3.3566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.797220 | | 2 1 | 2 4 | 47 | | -0.478942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064289 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.075590 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062412 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.074345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.191674 Printed all double excitations greater than 0.057105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2501 % Double Excitation Contribution : 7.7499 % ||T1||/||T2|| : 3.4501 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 | 61 | | 0.269671 | | 1 2 | 2 1 | 62 | | 0.783029 | | 1 2 | 3 1 | 63 | | 0.373513 | | 1 2 | 4 1 | 64 | | -0.206226 | | 1 2 | 6 1 | 66 | | 0.211204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062610 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.082312 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | 0.056396 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.060980 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.069773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192094 Printed all double excitations greater than 0.055677 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= 0.340138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271302 7.382503 2 0.340154 9.256061 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.934497483025282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6976 % Double Excitation Contribution : 8.3024 % ||T1||/||T2|| : 3.3234 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 | 61 | | 0.828100 | | 1 2 | 2 1 | 62 | | -0.331674 | | 1 2 | 3 1 | 63 | | 0.248765 | | 1 2 | 4 1 | 64 | | 0.215906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065165 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.073541 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.059148 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073592 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.085002 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.068734 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.060941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8885 % Double Excitation Contribution : 8.1115 % ||T1||/||T2|| : 3.3657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.797439 | | 2 1 | 2 4 | 47 | | -0.479010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063977 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.075306 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062090 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.074056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.191717 Printed all double excitations greater than 0.056962 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271355 7.383938 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.003296746446594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3839 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 | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.828918 | | 1 2 | 2 1 | 62 | | -0.332021 | | 1 2 | 3 1 | 63 | | 0.248913 | | 1 2 | 4 1 | 64 | | 0.216105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063721 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.072282 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.058269 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072368 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.083894 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.067973 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.060894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191702 Printed all double excitations greater than 0.057011 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.351340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2693744713 7.3300522357 2 0.3383428507 9.2067773043 3 0.3517955182 9.5728430096 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.005277017824824 @@ 2 2 -106.936308638484419 @@ 2 3 -106.922855970935402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0878 % Double Excitation Contribution (+/-): 0.8211 % / 2.0912 % ||T1||/||T2|| : 5.7739 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 | 61 | | 0.840192 | | 1 2 | 2 1 | 62 | | -0.356272 | | 1 2 | 3 1 | 63 | | 0.247576 | | 1 2 | 4 1 | 64 | | 0.239749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.037439 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035411 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.042292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9811 % Double Excitation Contribution (+/-): 0.9662 % / 2.0528 % ||T1||/||T2|| : 5.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.807038 | | 2 1 | 2 4 | 47 | | -0.502091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037452 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2850 % Double Excitation Contribution (+/-): 0.7559 % / 1.9591 % ||T1||/||T2|| : 5.9860 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 | 61 | | 0.306311 | | 1 2 | 2 1 | 62 | | 0.778586 | | 1 2 | 3 1 | 63 | | 0.382911 | | 1 2 | 4 1 | 64 | | -0.229762 | | 1 2 | 6 1 | 66 | | 0.240262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.038392 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.034898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197266 Printed all double excitations greater than 0.032955 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= 0.351796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269379 7.330175 2 0.338348 9.206905 3 0.351800 9.572957 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.922851790427345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0878 % Double Excitation Contribution (+/-): 0.8211 % / 2.0912 % ||T1||/||T2|| : 5.7739 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 | 61 | | 0.840191 | | 1 2 | 2 1 | 62 | | -0.356274 | | 1 2 | 3 1 | 63 | | 0.247575 | | 1 2 | 4 1 | 64 | | 0.239749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.037439 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035411 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.042292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9811 % Double Excitation Contribution (+/-): 0.9662 % / 2.0528 % ||T1||/||T2|| : 5.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.807038 | | 2 1 | 2 4 | 47 | | -0.502091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037452 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2850 % Double Excitation Contribution (+/-): 0.7559 % / 1.9591 % ||T1||/||T2|| : 5.9860 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 | 61 | | 0.306314 | | 1 2 | 2 1 | 62 | | 0.778585 | | 1 2 | 3 1 | 63 | | 0.382912 | | 1 2 | 4 1 | 64 | | -0.229762 | | 1 2 | 6 1 | 66 | | 0.240262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.038392 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.034898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197266 Printed all double excitations greater than 0.032955 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= 0.338348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269376 7.330101 2 0.338350 9.206974 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.936301427583629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1021 % Double Excitation Contribution (+/-): 0.8162 % / 2.0817 % ||T1||/||T2|| : 5.7886 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 | 61 | | 0.840253 | | 1 2 | 2 1 | 62 | | -0.356304 | | 1 2 | 3 1 | 63 | | 0.247601 | | 1 2 | 4 1 | 64 | | 0.239760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.037310 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035279 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.042176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9965 % Double Excitation Contribution (+/-): 0.9603 % / 2.0431 % ||T1||/||T2|| : 5.6829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.807131 | | 2 1 | 2 4 | 47 | | -0.502111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037321 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034661 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269379 7.330175 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.005272490406426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1738 % Double Excitation Contribution (+/-): 0.7913 % / 2.0348 % ||T1||/||T2|| : 5.8638 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 | 61 | | 0.840556 | | 1 2 | 2 1 | 62 | | -0.356479 | | 1 2 | 3 1 | 63 | | 0.247594 | | 1 2 | 4 1 | 64 | | 0.239892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.036662 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034625 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.041593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033622 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.354835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2712912663 7.3822108809 2 0.3401382091 9.2556314918 3 0.3548248199 9.6552745019 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.003360222826004 @@ 3 2 -106.934513280073105 @@ 3 3 -106.919826669242156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6574 % Double Excitation Contribution : 8.3426 % ||T1||/||T2|| : 3.3146 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 | 67 | | 0.827917 | | 1 3 | 2 1 | 68 | | -0.331604 | | 1 3 | 3 1 | 69 | | 0.248689 | | 1 3 | 4 1 | 70 | | 0.215873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073874 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.085259 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.068908 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.060945 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065487 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.073826 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.059341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8477 % Double Excitation Contribution : 8.1523 % ||T1||/||T2|| : 3.3566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.797220 | | 3 1 | 2 4 | 47 | | -0.478942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062412 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.074345 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064289 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.075590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.191674 Printed all double excitations greater than 0.057105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2501 % Double Excitation Contribution : 7.7499 % ||T1||/||T2|| : 3.4501 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 | 67 | | 0.269671 | | 1 3 | 2 1 | 68 | | 0.783029 | | 1 3 | 3 1 | 69 | | 0.373513 | | 1 3 | 4 1 | 70 | | -0.206226 | | 1 3 | 6 1 | 72 | | 0.211204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.069773 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062610 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.082312 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | 0.056396 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.060980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192094 Printed all double excitations greater than 0.055677 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= 0.354825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271291 7.382211 2 0.340138 9.255631 3 0.354825 9.655274 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 -106.919826688497864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6574 % Double Excitation Contribution : 8.3426 % ||T1||/||T2|| : 3.3146 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 | 67 | | 0.827917 | | 1 3 | 2 1 | 68 | | -0.331604 | | 1 3 | 3 1 | 69 | | 0.248689 | | 1 3 | 4 1 | 70 | | 0.215873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073874 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.085259 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.068908 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.060945 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065487 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.073826 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.059341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8477 % Double Excitation Contribution : 8.1523 % ||T1||/||T2|| : 3.3566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.797220 | | 3 1 | 2 4 | 47 | | -0.478942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062412 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.074345 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064289 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.075590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.191674 Printed all double excitations greater than 0.057105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2501 % Double Excitation Contribution : 7.7499 % ||T1||/||T2|| : 3.4501 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 | 67 | | 0.269671 | | 1 3 | 2 1 | 68 | | 0.783029 | | 1 3 | 3 1 | 69 | | 0.373513 | | 1 3 | 4 1 | 70 | | -0.206226 | | 1 3 | 6 1 | 72 | | 0.211204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.069773 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062610 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.082312 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | 0.056396 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.060980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192094 Printed all double excitations greater than 0.055677 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= 0.340138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271302 7.382503 2 0.340154 9.256061 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.934497483025282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6976 % Double Excitation Contribution : 8.3024 % ||T1||/||T2|| : 3.3234 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 | 67 | | 0.828100 | | 1 3 | 2 1 | 68 | | -0.331674 | | 1 3 | 3 1 | 69 | | 0.248765 | | 1 3 | 4 1 | 70 | | 0.215906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073592 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.085002 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.068734 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.060941 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065165 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.073541 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.059148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8885 % Double Excitation Contribution : 8.1115 % ||T1||/||T2|| : 3.3657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.797439 | | 3 1 | 2 4 | 47 | | -0.479010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062090 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.074056 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063977 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.075306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.191717 Printed all double excitations greater than 0.056962 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271355 7.383938 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.003296746446594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3839 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 | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.828918 | | 1 3 | 2 1 | 68 | | -0.332021 | | 1 3 | 3 1 | 69 | | 0.248913 | | 1 3 | 4 1 | 70 | | 0.216105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072368 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.083894 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.067973 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.060894 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063721 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.072282 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.058269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191702 Printed all double excitations greater than 0.057011 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.351340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2693744713 7.3300522357 2 0.3383428507 9.2067773043 3 0.3517955182 9.5728430096 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.005277017824824 @@ 3 2 -106.936308638484419 @@ 3 3 -106.922855970935387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0878 % Double Excitation Contribution (+/-): 0.8211 % / 2.0912 % ||T1||/||T2|| : 5.7739 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 | 67 | | 0.840192 | | 1 3 | 2 1 | 68 | | -0.356272 | | 1 3 | 3 1 | 69 | | 0.247576 | | 1 3 | 4 1 | 70 | | 0.239749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035411 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.042292 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.037439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9811 % Double Excitation Contribution (+/-): 0.9662 % / 2.0528 % ||T1||/||T2|| : 5.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.807038 | | 3 1 | 2 4 | 47 | | -0.502091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037552 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2850 % Double Excitation Contribution (+/-): 0.7559 % / 1.9591 % ||T1||/||T2|| : 5.9860 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 | 67 | | 0.306311 | | 1 3 | 2 1 | 68 | | 0.778586 | | 1 3 | 3 1 | 69 | | 0.382911 | | 1 3 | 4 1 | 70 | | -0.229762 | | 1 3 | 6 1 | 72 | | 0.240262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.034898 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.038392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197266 Printed all double excitations greater than 0.032955 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= 0.351796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269379 7.330175 2 0.338348 9.206905 3 0.351800 9.572957 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.922851790427330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0878 % Double Excitation Contribution (+/-): 0.8211 % / 2.0912 % ||T1||/||T2|| : 5.7739 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 | 67 | | 0.840191 | | 1 3 | 2 1 | 68 | | -0.356274 | | 1 3 | 3 1 | 69 | | 0.247575 | | 1 3 | 4 1 | 70 | | 0.239749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035411 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.042292 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.037439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9811 % Double Excitation Contribution (+/-): 0.9662 % / 2.0528 % ||T1||/||T2|| : 5.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.807038 | | 3 1 | 2 4 | 47 | | -0.502091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037552 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2850 % Double Excitation Contribution (+/-): 0.7559 % / 1.9591 % ||T1||/||T2|| : 5.9860 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 | 67 | | 0.306314 | | 1 3 | 2 1 | 68 | | 0.778585 | | 1 3 | 3 1 | 69 | | 0.382912 | | 1 3 | 4 1 | 70 | | -0.229762 | | 1 3 | 6 1 | 72 | | 0.240262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.034898 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.038392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197266 Printed all double excitations greater than 0.032955 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= 0.338348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269376 7.330101 2 0.338350 9.206974 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.936301427583629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1021 % Double Excitation Contribution (+/-): 0.8162 % / 2.0817 % ||T1||/||T2|| : 5.7886 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 | 67 | | 0.840253 | | 1 3 | 2 1 | 68 | | -0.356304 | | 1 3 | 3 1 | 69 | | 0.247601 | | 1 3 | 4 1 | 70 | | 0.239760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035279 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.042176 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.037310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9965 % Double Excitation Contribution (+/-): 0.9603 % / 2.0431 % ||T1||/||T2|| : 5.6829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.807131 | | 3 1 | 2 4 | 47 | | -0.502111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037417 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034661 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269379 7.330175 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.005272490406426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1738 % Double Excitation Contribution (+/-): 0.7913 % / 2.0348 % ||T1||/||T2|| : 5.8638 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 | 67 | | 0.840556 | | 1 3 | 2 1 | 68 | | -0.356479 | | 1 3 | 3 1 | 69 | | 0.247594 | | 1 3 | 4 1 | 70 | | 0.239892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034625 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.041593 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.036662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033622 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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= 0.418812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3372733326 9.1776742370 2 0.3386947705 9.2163535304 3 0.4183616870 11.3842006043 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.937378156559760 @@ 4 2 -106.935956718638423 @@ 4 3 -106.856289802132110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0233 % Double Excitation Contribution : 7.9767 % ||T1||/||T2|| : 3.3966 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 | 40 | | 0.566719 | | 2 3 | 2 1 | 41 | | -0.335670 | | 3 2 | 1 1 | 25 | | 0.566719 | | 3 2 | 2 1 | 26 | | -0.335669 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.058213 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.058213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.191858 Printed all double excitations greater than 0.056486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2351 % Double Excitation Contribution : 7.7649 % ||T1||/||T2|| : 3.4465 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 | 40 | | 0.569016 | | 2 3 | 2 1 | 41 | | -0.333768 | | 3 2 | 1 1 | 25 | | -0.569018 | | 3 2 | 2 1 | 26 | | 0.333770 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.057911 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.057911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.192078 Printed all double excitations greater than 0.055731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0542 % Double Excitation Contribution : 7.9458 % ||T1||/||T2|| : 3.4037 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 | 40 | | 0.357511 | | 2 3 | 2 1 | 41 | | 0.550164 | | 3 2 | 1 1 | 25 | | 0.357470 | | 3 2 | 2 1 | 26 | | 0.550100 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013502 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013503 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014753 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014568 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014569 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014755 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012144 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020970 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029765 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038680 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.026784 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014565 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.017878 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.028367 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017920 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.016331 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.029916 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.026453 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.025009 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044280 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.047411 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.038665 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017451 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.024606 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.031071 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015359 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.013904 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.014318 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015747 | | 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | -0.011524 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.013794 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.024039 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016796 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012011 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.011532 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.013034 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.013325 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014566 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.017880 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028370 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.013711 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.013797 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.022145 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.025012 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044285 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.047416 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.038669 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017453 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.024609 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.031075 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.020217 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026092 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034664 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.022295 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012296 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.013732 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.022695 | | 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | -0.012378 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020069 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.011898 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.017444 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.022142 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.020219 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026095 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.034668 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.022297 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017922 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.028241 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.047066 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.054254 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.043458 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.020831 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.029768 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.039862 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.024036 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016795 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012009 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.011531 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.013032 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.013324 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.013710 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.013795 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.028237 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.047061 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.054248 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.043453 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.020829 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.029764 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.039857 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012145 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012298 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.013734 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.022697 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020973 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029769 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.038685 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.026787 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.016333 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.029919 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.026456 | | 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | -0.012380 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020071 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.011899 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.017446 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015749 | | 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | -0.011525 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.013795 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015360 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.013906 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.014320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191890 Printed all double excitations greater than 0.011275 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= 0.418362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337273 9.177662 2 0.338694 9.216340 3 0.418361 11.384182 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 -106.856290500878885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0233 % Double Excitation Contribution : 7.9767 % ||T1||/||T2|| : 3.3966 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 | 40 | | 0.566720 | | 2 3 | 2 1 | 41 | | -0.335668 | | 3 2 | 1 1 | 25 | | 0.566719 | | 3 2 | 2 1 | 26 | | -0.335668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.058213 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.058213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.191858 Printed all double excitations greater than 0.056486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2351 % Double Excitation Contribution : 7.7649 % ||T1||/||T2|| : 3.4465 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 | 40 | | 0.569016 | | 2 3 | 2 1 | 41 | | -0.333768 | | 3 2 | 1 1 | 25 | | -0.569018 | | 3 2 | 2 1 | 26 | | 0.333770 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.057911 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.057911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.192078 Printed all double excitations greater than 0.055731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0542 % Double Excitation Contribution : 7.9458 % ||T1||/||T2|| : 3.4037 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 | 40 | | 0.357509 | | 2 3 | 2 1 | 41 | | 0.550166 | | 3 2 | 1 1 | 25 | | 0.357468 | | 3 2 | 2 1 | 26 | | 0.550101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013502 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013503 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014753 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014568 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014569 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014755 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012144 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020970 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029765 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038680 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.026784 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014565 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.017878 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.028367 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017920 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.016331 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.029916 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.026453 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.025010 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044280 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.047411 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.038665 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017452 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.024606 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.031071 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015359 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.013904 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.014318 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015747 | | 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | -0.011524 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.013794 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.024039 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016796 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012011 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.011532 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.013034 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.013325 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014566 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.017880 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028370 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.013711 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.013797 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.022145 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.025012 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044285 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.047416 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.038669 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017454 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.024609 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.031075 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.020217 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026092 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034664 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.022294 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012296 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.013732 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.022695 | | 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | -0.012378 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020069 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.011898 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.017444 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.022142 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.020219 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026095 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.034668 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.022297 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017922 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.028241 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.047066 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.054254 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.043458 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.020831 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.029768 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.039862 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.024036 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016794 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012009 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.011531 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.013032 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.013323 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.013710 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.013795 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.028238 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.047061 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.054248 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.043453 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.020829 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.029765 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.039857 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012145 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012298 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.013734 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.022697 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020973 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029768 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.038685 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.026787 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.016333 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.029919 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.026456 | | 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | -0.012380 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020071 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.011899 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.017446 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015749 | | 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | -0.011525 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.013795 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015360 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.013906 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.014320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191890 Printed all double excitations greater than 0.011275 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= 0.338694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337280 9.177850 2 0.338693 9.216308 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.935958399925994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2020 % Double Excitation Contribution : 7.7980 % ||T1||/||T2|| : 3.4386 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 | 40 | | 0.567414 | | 2 3 | 2 1 | 41 | | -0.335834 | | 3 2 | 1 1 | 25 | | 0.567414 | | 3 2 | 2 1 | 26 | | -0.335834 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.057369 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.057369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.192044 Printed all double excitations greater than 0.055850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4192 % Double Excitation Contribution : 7.5808 % ||T1||/||T2|| : 3.4916 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 | 40 | | 0.569670 | | 2 3 | 2 1 | 41 | | -0.333990 | | 3 2 | 1 1 | 25 | | -0.569670 | | 3 2 | 2 1 | 26 | | 0.333990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.057049 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.057049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055067 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337283 9.177948 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 -106.937368090789207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2057 % Double Excitation Contribution : 7.7943 % ||T1||/||T2|| : 3.4395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.567411 | | 2 3 | 2 1 | 41 | | -0.335852 | | 3 2 | 1 1 | 25 | | 0.567411 | | 3 2 | 2 1 | 26 | | -0.335852 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.057351 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.057351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.192048 Printed all double excitations greater than 0.055837 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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= 0.417003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3343765744 9.0988494366 2 0.3383616899 9.2072899462 3 0.4168889072 11.3441242273 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.940274914762114 @@ 4 2 -106.936289799240484 @@ 4 3 -106.857762581932903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4505 % Double Excitation Contribution (+/-): 0.6062 % / 1.9433 % ||T1||/||T2|| : 6.1825 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 | 40 | | 0.570557 | | 2 3 | 2 1 | 41 | | -0.355140 | | 3 2 | 1 1 | 25 | | 0.570557 | | 3 2 | 2 1 | 26 | | -0.355140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007006 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007006 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007537 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007644 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007644 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007537 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007259 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007091 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009334 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015227 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023584 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.028927 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.021890 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011085 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014931 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021247 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007720 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008647 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007656 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008641 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006816 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012130 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009694 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013921 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007912 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012098 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006834 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008186 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007698 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009283 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008092 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008562 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015040 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.016716 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012451 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013604 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006874 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008954 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010054 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007157 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007873 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009421 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009409 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011051 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011085 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014931 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021247 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007322 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012328 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006816 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012130 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013921 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012098 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008186 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009283 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013699 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012328 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021131 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021079 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.025408 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.015194 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.018866 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008137 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009349 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009977 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011971 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013907 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016680 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006712 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007322 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007259 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013699 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021131 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025408 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018866 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008296 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013823 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016440 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013716 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.006471 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009807 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012198 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008092 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.008562 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015040 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.016716 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012451 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013604 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006874 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008954 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010054 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007157 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007873 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009421 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009409 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011051 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008296 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013823 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016440 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013716 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.006471 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009807 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012198 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007091 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009334 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009349 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011971 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016680 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015227 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023584 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028927 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021890 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007720 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008647 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007656 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008641 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006712 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021079 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009694 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008137 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009977 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006834 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015194 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007912 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013907 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.006387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3256 % Double Excitation Contribution (+/-): 0.6416 % / 2.0328 % ||T1||/||T2|| : 6.0325 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 | 40 | | 0.583396 | | 2 3 | 2 1 | 41 | | -0.343790 | | 3 2 | 1 1 | 25 | | -0.583396 | | 3 2 | 2 1 | 26 | | 0.343790 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007189 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007189 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007741 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007741 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007741 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007741 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007443 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007271 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009549 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016392 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024733 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.029969 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022656 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011398 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015356 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021809 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007455 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008390 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007457 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008393 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.006687 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011983 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009884 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.013583 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008140 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011903 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007057 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007942 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007735 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008851 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008313 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008779 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015429 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017159 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012756 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013921 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.007040 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009144 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010277 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007346 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008067 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009643 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009607 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011283 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011398 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015356 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021809 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007079 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013129 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006687 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011983 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013583 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011903 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007942 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008851 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014131 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013129 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021763 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022171 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.026120 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015974 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019353 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008605 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009565 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010468 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012218 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014500 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017008 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007079 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007443 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014131 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021763 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026120 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.019353 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009658 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014448 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016521 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013708 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009659 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011904 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008313 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008779 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015429 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.017159 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012756 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013921 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007040 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009144 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010277 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007346 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008067 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009643 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009607 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011283 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009658 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014448 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.016521 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013708 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009659 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011904 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007271 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009549 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009565 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012218 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017008 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016392 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024733 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029969 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.022656 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007455 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008390 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007457 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008393 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022171 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009884 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008605 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010468 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007057 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015974 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008140 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014500 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.006541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1895 % Double Excitation Contribution (+/-): 0.7764 % / 2.0341 % ||T1||/||T2|| : 5.8805 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 | 40 | | 0.384234 | | 2 3 | 2 1 | 41 | | 0.550941 | | 3 2 | 1 1 | 25 | | 0.384236 | | 3 2 | 2 1 | 26 | | 0.550944 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006746 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006746 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007243 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007386 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007386 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007243 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010829 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016922 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020838 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014822 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007830 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.009717 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015198 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008962 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007341 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008217 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.013348 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.014930 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.011786 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.013257 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.014417 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018991 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.020708 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.023414 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.011174 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.018192 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007703 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008648 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.009821 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012041 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012796 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015502 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007148 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011741 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.012860 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008412 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009046 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006976 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007174 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007829 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.009717 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015197 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006849 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006874 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.009434 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.011102 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.026499 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.014417 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018991 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.023414 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.018192 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008648 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012041 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015502 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009908 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.026499 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015811 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017491 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018764 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014348 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.012724 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007585 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010233 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012193 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008924 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010041 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007205 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008734 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.009434 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.011102 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009908 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015811 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018764 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012724 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008962 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.015074 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021729 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.026964 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.020983 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010394 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.014732 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019955 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.011741 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.012860 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008412 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009046 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006976 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007174 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006849 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006874 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.015074 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021729 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.026965 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.020984 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010394 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.014732 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019955 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007585 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012193 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010829 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016922 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020838 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014822 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007341 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008217 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013348 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.014930 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.011786 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.013257 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008924 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010041 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007205 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008734 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017490 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.020708 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007703 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.009821 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014347 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.011173 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010233 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012796 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.006706 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= 0.416889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334376 9.098822 2 0.338361 9.207263 3 0.416888 11.344095 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.857763651848046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4505 % Double Excitation Contribution (+/-): 0.6062 % / 1.9433 % ||T1||/||T2|| : 6.1825 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 | 40 | | 0.570558 | | 2 3 | 2 1 | 41 | | -0.355139 | | 3 2 | 1 1 | 25 | | 0.570558 | | 3 2 | 2 1 | 26 | | -0.355139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007006 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007006 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007537 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007644 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007644 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007537 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007259 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007091 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009334 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015227 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023584 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.028927 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.021890 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011085 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014931 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021247 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007720 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008647 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007656 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008641 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006816 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012130 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009694 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013921 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007912 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012098 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006834 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008186 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007698 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009283 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008092 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008562 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015040 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.016716 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012451 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013604 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006874 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008954 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010054 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007157 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007873 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009421 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009409 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011051 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011085 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014931 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021247 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007322 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012328 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006816 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012130 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013921 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012098 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008186 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009283 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013699 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012328 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021131 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021079 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.025408 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.015194 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.018866 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008137 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009349 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009977 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011971 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013907 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016680 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006712 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007322 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007259 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013699 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021131 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025408 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018866 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008296 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013823 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016440 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013716 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.006471 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009807 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012198 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008092 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.008562 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015040 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.016716 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012451 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013604 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006874 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008954 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010054 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007157 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007873 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009421 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009409 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011051 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008296 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013823 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016440 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013716 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.006471 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009807 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012198 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007091 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009334 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009349 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011971 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016680 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015227 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023584 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028927 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021890 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007720 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008647 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007656 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008641 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006712 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021079 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009694 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008137 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009977 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006834 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015194 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007912 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013907 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.006387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3256 % Double Excitation Contribution (+/-): 0.6416 % / 2.0328 % ||T1||/||T2|| : 6.0325 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 | 40 | | 0.583396 | | 2 3 | 2 1 | 41 | | -0.343790 | | 3 2 | 1 1 | 25 | | -0.583396 | | 3 2 | 2 1 | 26 | | 0.343790 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007189 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007189 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007741 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007741 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007741 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007741 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007443 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007271 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009549 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016392 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024733 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.029969 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022656 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011398 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015356 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021809 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007455 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008390 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007457 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008393 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.006687 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011983 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009884 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.013583 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008140 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011903 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007057 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007942 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007735 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008851 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008313 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008779 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015429 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017159 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012756 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013921 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.007040 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009144 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010277 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007346 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008067 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009643 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009607 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011283 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011398 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015356 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021809 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007079 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013129 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006687 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011983 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013583 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011903 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007942 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008851 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014131 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013129 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021763 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022171 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.026120 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015974 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019353 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008605 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009565 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010468 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012218 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014500 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017008 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007079 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007443 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014131 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021763 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026120 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.019353 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009658 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014448 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016521 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013708 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009659 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011904 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008313 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008779 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015429 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.017159 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012756 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013921 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007040 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009144 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010277 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007346 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008067 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009643 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009607 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011283 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009658 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014448 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.016521 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013708 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009659 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011904 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007271 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009549 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009565 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012218 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017008 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016392 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024733 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029969 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.022656 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007455 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008390 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007457 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008393 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022171 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009884 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008605 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010468 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007057 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015974 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008140 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014500 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.006541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1895 % Double Excitation Contribution (+/-): 0.7764 % / 2.0341 % ||T1||/||T2|| : 5.8805 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 | 40 | | 0.384232 | | 2 3 | 2 1 | 41 | | 0.550942 | | 3 2 | 1 1 | 25 | | 0.384234 | | 3 2 | 2 1 | 26 | | 0.550945 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006746 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006746 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007243 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007386 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007386 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007243 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010829 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016922 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020838 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014822 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007829 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.009717 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015197 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008962 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007341 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008217 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.013348 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.014930 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.011786 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.013257 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.014417 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018991 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.020708 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.023414 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.011174 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.018192 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007703 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008648 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.009821 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012041 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012796 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015502 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007148 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011741 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.012860 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008412 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009046 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006976 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007174 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007829 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.009717 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015197 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006849 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006874 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.009434 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.011102 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.026499 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.014417 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018991 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.023414 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.018192 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008648 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012041 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015502 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009908 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.026499 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015811 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017490 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018764 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014347 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.012724 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007585 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010233 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012193 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008924 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010041 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007205 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008734 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.009434 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.011102 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009908 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015811 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018764 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012724 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008962 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.015074 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021729 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.026964 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.020983 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010394 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.014732 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019955 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.011741 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.012860 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008412 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009046 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006976 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007174 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006849 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006874 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.015074 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021729 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.026965 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.020984 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010394 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.014732 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019955 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007585 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012193 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010829 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016922 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020838 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014822 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007341 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008217 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013348 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.014930 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.011786 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.013257 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008924 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010041 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007205 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008734 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017490 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.020708 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007703 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.009821 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014347 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.011173 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010233 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012796 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.006706 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= 0.338361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334333 9.097658 2 0.338350 9.206967 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.936301676195754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5150 % Double Excitation Contribution (+/-): 0.5896 % / 1.8954 % ||T1||/||T2|| : 6.2643 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 | 40 | | 0.570828 | | 2 3 | 2 1 | 41 | | -0.355168 | | 3 2 | 1 1 | 25 | | 0.570828 | | 3 2 | 2 1 | 26 | | -0.355168 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007000 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007000 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007526 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007636 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007636 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007526 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007215 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007064 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009332 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014828 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023088 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.028486 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.021588 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011039 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014851 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021213 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007560 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008495 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007557 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008547 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006579 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011862 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009497 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013692 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007782 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011935 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006782 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008134 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007678 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009266 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007866 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008359 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.014695 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.016382 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012256 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013423 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006809 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008881 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009983 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007124 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007850 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009396 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009402 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011042 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011039 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014851 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021213 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007311 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011961 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006579 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011862 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013692 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011935 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008134 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009266 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013243 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011961 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020578 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020602 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.024926 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014880 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.018534 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008076 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009296 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009892 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011886 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013874 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016648 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006670 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007311 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007215 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013243 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020578 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024926 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018534 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008082 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013570 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016219 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013559 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.006444 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009758 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012178 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007866 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.008359 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014695 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.016382 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012256 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013423 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006809 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008881 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.009983 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007124 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007850 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009396 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009402 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011042 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008082 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013570 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016219 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013559 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.006444 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009758 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012178 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007064 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009332 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009296 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011886 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016648 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014828 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023088 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028486 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021588 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007560 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008495 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007557 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008547 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006670 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020602 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009497 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008076 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009892 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006782 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014880 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007782 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013874 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.006306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3925 % Double Excitation Contribution (+/-): 0.6237 % / 1.9838 % ||T1||/||T2|| : 6.1115 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 | 40 | | 0.583719 | | 2 3 | 2 1 | 41 | | -0.343759 | | 3 2 | 1 1 | 25 | | -0.583719 | | 3 2 | 2 1 | 26 | | 0.343759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007184 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007184 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007731 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007731 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007731 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007731 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007398 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007242 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009546 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016040 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024246 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.029517 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022347 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011350 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015274 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021772 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007292 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008236 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007354 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008296 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.006466 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011737 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009680 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.013367 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008011 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011750 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007001 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007889 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007709 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008836 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008078 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008568 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015074 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.016814 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012555 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013735 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006973 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009069 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010204 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007311 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008042 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009617 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009598 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011274 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011350 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015274 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021772 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007065 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012744 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006466 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011737 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013367 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011750 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007889 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008836 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.013674 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012744 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021205 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.021676 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.025632 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015644 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019015 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008541 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009512 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010376 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012131 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014461 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.016975 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006469 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007065 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007398 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013674 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021205 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025632 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.019015 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009508 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014227 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016306 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013556 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009608 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011880 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008078 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008568 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015074 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.016814 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012555 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013735 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006973 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009069 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010204 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007311 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008042 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009617 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009598 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011274 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009508 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014227 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.016306 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013556 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009608 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011880 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007242 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009546 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009512 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012131 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016975 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016040 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024246 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029517 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.022347 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007292 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008236 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007354 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008296 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006469 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021676 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009680 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008541 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010376 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007001 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015644 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008011 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014461 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197375 Printed all double excitations greater than 0.006459 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334347 9.098055 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.940304127420717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5184 % Double Excitation Contribution (+/-): 0.5887 % / 1.8928 % ||T1||/||T2|| : 6.2688 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 | 40 | | 0.570821 | | 2 3 | 2 1 | 41 | | -0.355191 | | 3 2 | 1 1 | 25 | | 0.570821 | | 3 2 | 2 1 | 26 | | -0.355191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006999 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006999 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007526 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007635 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007635 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007526 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007210 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007060 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009327 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014806 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023065 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.028462 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.021574 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011035 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014848 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021207 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007555 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008489 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007551 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008541 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006575 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011851 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009488 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013682 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007774 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011926 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006779 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008131 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007674 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009262 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007855 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008346 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.014678 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.016363 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012245 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013411 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006806 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008874 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009976 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007122 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007845 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009391 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009397 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011037 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011035 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014848 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021207 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007308 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011947 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006575 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011851 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013682 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011926 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008131 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009262 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013226 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011947 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020554 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020579 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.024900 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014868 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.018522 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008073 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009292 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009890 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011884 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013868 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016642 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006666 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007308 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007210 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013226 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020554 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024900 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018522 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008072 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013559 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016210 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013552 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.006443 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009756 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012174 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007855 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.008346 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014678 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.016363 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012245 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013411 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006806 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008874 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.009976 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007122 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007845 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009391 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009397 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011037 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008072 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013559 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016210 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013552 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.006443 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009756 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012174 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007060 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009327 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009292 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011884 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016642 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014806 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023065 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028462 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021574 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007555 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008489 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007551 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008541 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006666 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020579 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009488 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008073 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009890 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006779 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014868 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007774 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013868 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.006301 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9552291882 Total MP2 energy: -107.2655707937 Total CC2 energy: -107.2693654971 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2363807 | 6.43225 | 51879.576 | 92.43 | | ^1A1 | 2 | 0.3093082 | 8.41670 | 67885.305 | 92.99 | | ^1A1 | 3 | 0.3161186 | 8.60202 | 69380.012 | 92.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2356045 | 6.41112 | 51709.208 | 96.94 | | ^3A1 | 2 | 0.3032437 | 8.25168 | 66554.309 | 97.65 | | ^3A1 | 3 | 0.3074811 | 8.36699 | 67484.305 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2418145 | 6.58011 | 53072.147 | 92.53 | | ^1B1 | 2 | 0.3053344 | 8.30857 | 67013.145 | 92.49 | | ^1B1 | 3 | 0.3241177 | 8.81969 | 71135.614 | 92.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2410977 | 6.56060 | 52914.837 | 97.33 | | ^3B1 | 2 | 0.3042171 | 8.27817 | 66767.928 | 97.07 | | ^3B1 | 3 | 0.3217981 | 8.75657 | 70626.509 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2418145 | 6.58011 | 53072.147 | 92.53 | | ^1B2 | 2 | 0.3053344 | 8.30857 | 67013.145 | 92.49 | | ^1B2 | 3 | 0.3241177 | 8.81969 | 71135.614 | 92.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2410977 | 6.56060 | 52914.837 | 97.33 | | ^3B2 | 2 | 0.3042171 | 8.27817 | 66767.928 | 97.07 | | ^3B2 | 3 | 0.3217981 | 8.75657 | 70626.509 | 97.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3093080 | 8.41670 | 67885.259 | 92.64 | | ^1A2 | 2 | 0.3105508 | 8.45052 | 68158.030 | 92.88 | | ^1A2 | 3 | 0.3863056 | 10.51191 | 84784.289 | 92.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3074833 | 8.36705 | 67484.780 | 97.49 | | ^3A2 | 2 | 0.3102286 | 8.44175 | 68087.309 | 97.36 | | ^3A2 | 3 | 0.3849578 | 10.47523 | 84488.466 | 97.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0329847552 2 ^1A1 -106.9600572852 3 ^1A1 -106.9532469009 1 ^3A1 -107.0337610061 2 ^3A1 -106.9661217497 3 ^3A1 -106.9618843769 1 ^1B1 -107.0275510004 2 ^1B1 -106.9640311414 3 ^1B1 -106.9452477882 1 ^3B1 -107.0282677577 2 ^3B1 -106.9651484315 3 ^3B1 -106.9475674393 1 ^1B2 -107.0275510004 2 ^1B2 -106.9640311414 3 ^1B2 -106.9452477882 1 ^3B2 -107.0282677577 2 ^3B2 -106.9651484315 3 ^3B2 -106.9475674393 1 ^1A2 -106.9600574946 2 ^1A2 -106.9588146581 3 ^1A2 -106.8830598472 1 ^3A2 -106.9618822104 2 ^3A2 -106.9591368874 3 ^3A2 -106.8844077189 Total SCF energy: -106.9552291882 Total RSTAR energy: -107.2693654971 Total CCSD energy: -107.2660950775 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2757881 | 7.50458 | 60528.499 | 95.42 | | ^1A1 | 2 | 0.3373549 | 9.17989 | 74040.841 | 95.42 | | ^1A1 | 3 | 0.3533343 | 9.61471 | 77547.911 | 95.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2740419 | 7.45706 | 60145.254 | 98.36 | | ^3A1 | 2 | 0.3270235 | 8.89876 | 71773.359 | 98.67 | | ^3A1 | 3 | 0.3336290 | 9.07851 | 73223.096 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2728007 | 7.42328 | 59872.823 | 95.24 | | ^1B1 | 2 | 0.3423617 | 9.31614 | 75139.706 | 95.49 | | ^1B1 | 3 | 0.3548350 | 9.65555 | 77877.290 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2698881 | 7.34403 | 59233.594 | 98.45 | | ^3B1 | 2 | 0.3400016 | 9.25192 | 74621.735 | 98.45 | | ^3B1 | 3 | 0.3513401 | 9.56045 | 77110.233 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2728007 | 7.42328 | 59872.823 | 95.24 | | ^1B2 | 2 | 0.3423617 | 9.31614 | 75139.706 | 95.49 | | ^1B2 | 3 | 0.3548350 | 9.65555 | 77877.290 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2698881 | 7.34403 | 59233.594 | 98.45 | | ^3B2 | 2 | 0.3400016 | 9.25192 | 74621.735 | 98.45 | | ^3B2 | 3 | 0.3513401 | 9.56045 | 77110.233 | 98.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3373541 | 9.17987 | 74040.667 | 95.24 | | ^1A2 | 2 | 0.3386920 | 9.21628 | 74334.300 | 95.48 | | ^1A2 | 3 | 0.4188121 | 11.39646 | 91918.622 | 95.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3336270 | 9.07845 | 73222.659 | 98.57 | | ^3A2 | 2 | 0.3381653 | 9.20195 | 74218.712 | 98.49 | | ^3A2 | 3 | 0.4170027 | 11.34722 | 91521.514 | 98.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9903069408 2 ^1A1 -106.9287401784 3 ^1A1 -106.9127607955 1 ^3A1 -106.9920531343 2 ^3A1 -106.9390715902 3 ^3A1 -106.9324661028 1 ^1B1 -106.9932944193 2 ^1B1 -106.9237333845 3 ^1B1 -106.9112600315 1 ^3B1 -106.9962069647 2 ^3B1 -106.9260934342 3 ^3B1 -106.9147549997 1 ^1B2 -106.9932944193 2 ^1B2 -106.9237333845 3 ^1B2 -106.9112600315 1 ^3B2 -106.9962069647 2 ^3B2 -106.9260934342 3 ^3B2 -106.9147549997 1 ^1A2 -106.9287409711 2 ^1A2 -106.9274030815 3 ^1A2 -106.8472830166 1 ^3A2 -106.9324680914 2 ^3A2 -106.9279297418 3 ^3A2 -106.8490923750 Total SCF energy: -106.9552291882 Total RSTAR energy: -107.2660950775 Total CC3 energy: -107.2746514892 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2720352 | 7.40245 | 59704.830 | 91.55 | | ^1A1 | 2 | 0.3372814 | 9.17789 | 74024.700 | 92.56 | | ^1A1 | 3 | 0.3510300 | 9.55201 | 77042.184 | 91.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2706856 | 7.36573 | 59408.617 | 96.63 | | ^3A1 | 2 | 0.3286654 | 8.94344 | 72133.722 | 97.70 | | ^3A1 | 3 | 0.3343477 | 9.09806 | 73380.843 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2713547 | 7.38394 | 59555.482 | 91.87 | | ^1B1 | 2 | 0.3401540 | 9.25606 | 74655.174 | 91.89 | | ^1B1 | 3 | 0.3548248 | 9.65527 | 77875.042 | 92.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2693790 | 7.33018 | 59121.856 | 97.17 | | ^3B1 | 2 | 0.3383501 | 9.20697 | 74259.254 | 97.00 | | ^3B1 | 3 | 0.3517997 | 9.57296 | 77211.108 | 97.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2713547 | 7.38394 | 59555.482 | 91.87 | | ^1B2 | 2 | 0.3401540 | 9.25606 | 74655.174 | 91.89 | | ^1B2 | 3 | 0.3548248 | 9.65527 | 77875.042 | 92.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2693790 | 7.33018 | 59121.856 | 97.17 | | ^3B2 | 2 | 0.3383501 | 9.20697 | 74259.254 | 97.00 | | ^3B2 | 3 | 0.3517997 | 9.57296 | 77211.108 | 97.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3372834 | 9.17795 | 74025.149 | 92.21 | | ^1A2 | 2 | 0.3386931 | 9.21631 | 74334.540 | 92.42 | | ^1A2 | 3 | 0.4183610 | 11.38418 | 91819.623 | 92.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3343474 | 9.09805 | 73380.763 | 97.52 | | ^3A2 | 2 | 0.3383498 | 9.20697 | 74259.200 | 97.39 | | ^3A2 | 3 | 0.4168878 | 11.34410 | 91496.304 | 97.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0026162671 2 ^1A1 -106.9373701375 3 ^1A1 -106.9236214683 1 ^3A1 -107.0039659098 2 ^3A1 -106.9459860641 3 ^3A1 -106.9403037622 1 ^1B1 -107.0032967464 2 ^1B1 -106.9344974830 3 ^1B1 -106.9198266885 1 ^3B1 -107.0052724904 2 ^3B1 -106.9363014276 3 ^3B1 -106.9228517904 1 ^1B2 -107.0032967464 2 ^1B2 -106.9344974830 3 ^1B2 -106.9198266885 1 ^3B2 -107.0052724904 2 ^3B2 -106.9363014276 3 ^3B2 -106.9228517904 1 ^1A2 -106.9373680908 2 ^1A2 -106.9359583999 3 ^1A2 -106.8562905009 1 ^3A2 -106.9403041274 2 ^3A2 -106.9363016762 3 ^3A2 -106.8577636518 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14563.249 1463.875 Date and time (Linux) : Wed Oct 9 17:12:39 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 2 minutes 45 seconds Total wall time used in DALTON: 24 minutes 24 seconds Date and time (Linux) : Wed Oct 9 17:12:39 2019 Host name : nazare066.cluster