************************************************************************ *************** 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 16:47:59 2019 Host name : nazare064.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 2.000 ******************************************************************* *********** 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 0.53939379 Isotope 1 3 : 0.00000000 0.00000000 -1.46060621 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 -1.4606062148 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852 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 : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.739252 0.000000 1.000000 0.000000 IC 5.739252 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 88056.60 MHz ( 2.937252 cm-1) @ Nuclear repulsion energy : 13.500000000000 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 0.47272542 1.20154810 4.00793303 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 1.01 seconds Total CPU time used in HERMIT: 1.05 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 -26.383511 -2.663393 -1.507691 -0.649752 -0.179955 -0.104897 Huckel EWMO eigenvalues for symmetry : 2 -0.741671 -0.118329 Huckel EWMO eigenvalues for symmetry : 3 -0.741671 -0.118329 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:48:00 2019 Host name : nazare064.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 -106.595903439 2.02D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.962799 @ MULPOP Li 0.79; F -0.79; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.744170554 7.15D-01 -1.48D-01 4 1 1 0 Virial theorem: -V/T = 1.996506 @ MULPOP Li 0.30; F -0.30; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.766021540 2.04D-01 -2.19D-02 4 1 1 0 Virial theorem: -V/T = 1.984799 @ MULPOP Li 0.33; F -0.33; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.769650943 4.71D-02 -3.63D-03 4 1 1 0 Virial theorem: -V/T = 1.987633 @ MULPOP Li 0.29; F -0.29; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.770121964 1.24D-02 -4.71D-04 4 1 1 0 Virial theorem: -V/T = 1.987458 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 6 -106.770162942 2.51D-03 -4.10D-05 4 1 1 0 Virial theorem: -V/T = 1.987485 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 7 -106.770164345 4.21D-04 -1.40D-06 4 1 1 0 Virial theorem: -V/T = 1.987498 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 8 -106.770164371 6.75D-05 -2.55D-08 4 1 1 0 Virial theorem: -V/T = 1.987496 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 9 -106.770164371 1.27D-05 -7.75D-10 4 1 1 0 Virial theorem: -V/T = 1.987497 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 10 -106.770164371 1.95D-06 -2.46D-11 4 1 1 0 Virial theorem: -V/T = 1.987497 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 11 -106.770164371 3.68D-07 -5.54D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.770164371411 3.68D-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 -26.13172419 -2.42725939 -1.40911627 -0.52554545 0.01178103 0.05951970 0.11845715 0.19479422 0.23958563 0.30003213 0.39634302 0.58157049 0.74955605 0.75382739 0.76982747 1.00275141 1.15784291 1.34823031 1.63137085 2.33626992 2.58540901 3.32978259 3.95287802 5.01079488 2 B1 -0.55420013 0.04235050 0.15465871 0.27288752 0.43571069 0.74223550 0.77886220 0.90526594 1.05809985 1.43463418 2.85890448 4.46212470 7.46433583 7.49070804 9.21526355 9.53330142 3 B2 -0.55420013 0.04235050 0.15465871 0.27288752 0.43571069 0.74223550 0.77886220 0.90526594 1.05809985 1.43463418 2.85890448 4.46212470 7.46433583 7.49070804 9.21526355 9.53330142 4 A2 0.23958563 0.75382739 0.76982747 2.58540901 7.46264208 9.12875969 E(LUMO) : 0.01178103 au (symmetry 1) - E(HOMO) : -0.52554545 au (symmetry 1) ------------------------------------------ gap : 0.53732648 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.584 0.079 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.770164371411 @ Nuclear repulsion: 13.500000000000 @ Electronic energy: -120.270164371411 @ Final gradient norm: 0.000000368446 Date and time (Linux) : Wed Oct 9 16:48:00 2019 Host name : nazare064.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 -0.0001 0.9658 0.1697 -0.0448 0.0315 -0.0119 -0.0514 2 Li :s 0.0000 0.0828 -0.6493 1.0550 -0.2171 0.1290 -0.8916 3 Li :s 0.0043 -0.0439 0.1440 -0.2995 0.4826 -0.2014 -0.7077 4 Li :s 0.0004 -0.0417 0.3200 -0.5210 -1.2646 0.8874 2.7698 5 Li :pz 0.0055 -0.0198 -0.6132 1.5484 0.0715 0.4732 0.9218 6 Li :pz -0.0031 0.0080 0.3203 -0.8658 0.0017 -0.9950 0.4119 7 Li :pz -0.0020 0.0083 0.2349 -0.5884 0.4773 1.0709 -0.8780 8 Li :dxx -0.0004 -0.0006 0.0276 -0.0448 -0.0183 -0.0146 0.0121 9 Li :dyy -0.0004 -0.0006 0.0276 -0.0448 -0.0183 -0.0146 0.0121 10 Li :dzz 0.0000 0.0039 -0.0162 0.0618 -0.0247 0.0334 0.0680 11 Li :dxx -0.0006 -0.0011 0.0260 -0.0347 0.0897 -0.0504 -0.3285 12 Li :dyy -0.0006 -0.0011 0.0260 -0.0347 0.0897 -0.0504 -0.3285 13 Li :dzz -0.0004 -0.0009 0.0293 -0.0782 0.0724 -0.1629 -0.4784 14 Li :fxxz 0.0001 0.0008 0.0092 -0.0223 0.0038 0.0251 -0.0273 15 Li :fyyz 0.0001 0.0008 0.0092 -0.0223 0.0038 0.0251 -0.0273 16 Li :fzzz 0.0001 0.0022 0.0001 -0.0031 0.0047 0.0249 -0.0351 17 F :s 0.9944 -0.0031 0.0047 0.0093 -0.0010 0.0060 0.0094 18 F :s -0.0183 0.1665 -0.9496 0.0230 0.0239 -0.0311 0.0331 19 F :s 0.0074 -0.0019 -0.0146 0.0318 -0.0044 -0.0011 0.0050 20 F :s -0.0032 -0.0366 0.1762 -0.4854 0.0742 -0.1517 -0.2551 21 F :pz -0.0004 -0.0990 0.0150 -0.9727 0.0229 -0.0407 0.0023 22 F :pz 0.0001 0.0062 0.0287 -0.0147 0.0015 -0.0179 0.0023 23 F :pz 0.0009 0.0191 -0.0189 0.0285 -0.0176 0.0571 0.1614 27 F :dxx 0.0030 -0.0019 -0.0136 0.0235 -0.0053 0.0027 0.0077 28 F :dyy 0.0030 -0.0019 -0.0136 0.0235 -0.0053 0.0027 0.0077 29 F :dzz 0.0029 0.0068 -0.0213 0.0370 -0.0009 -0.0028 0.0005 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0844 -0.0000 0.0292 -0.1300 0.1915 0.0067 0.0000 2 Li :s -0.7367 -0.0000 -0.0758 0.4082 0.6644 0.1733 0.0000 3 Li :s -0.5291 -0.0000 0.5618 0.6028 -0.6504 -1.1130 -0.0000 4 Li :s 1.4684 0.0000 0.6516 1.7144 -1.1679 -0.2812 -0.0000 5 Li :pz 0.7650 -0.0000 1.8654 -0.2145 -1.6743 -0.0618 -0.0000 6 Li :pz -1.9064 0.0000 -2.5205 1.0378 2.3595 0.4676 0.0000 7 Li :pz 0.4439 0.0000 -0.1317 -0.2297 0.1912 -0.1070 0.0000 8 Li :dxx 0.1018 -0.1300 -0.1861 0.0668 -0.3978 0.2176 0.6242 9 Li :dyy 0.1018 0.1300 -0.1861 0.0668 -0.3978 0.2176 -0.6242 10 Li :dzz 0.0256 0.0000 0.1296 0.2910 0.0618 -0.0099 -0.0000 11 Li :dxx -0.4039 0.5869 0.0545 -0.7200 0.5219 0.0339 -0.3946 12 Li :dyy -0.4039 -0.5869 0.0545 -0.7200 0.5219 0.0339 0.3946 13 Li :dzz 0.2204 0.0000 -0.9109 -0.8891 0.0199 0.4384 0.0000 14 Li :fxxz 0.0892 -0.0195 0.0407 -0.1191 -0.2694 -0.4742 -0.2582 15 Li :fyyz 0.0892 0.0195 0.0407 -0.1191 -0.2694 -0.4742 0.2582 16 Li :fzzz 0.0949 0.0000 0.0670 -0.1352 -0.2956 0.2750 -0.0000 17 F :s 0.0099 -0.0000 0.0336 0.0208 -0.0102 -0.0092 -0.0000 18 F :s 0.1362 -0.0000 0.2571 0.1123 0.1938 0.0289 -0.0000 19 F :s 0.0584 0.0000 -0.0920 0.0140 -0.1409 -0.0900 -0.0000 20 F :s -0.3530 0.0000 0.1195 -0.5861 1.3115 0.1160 0.0000 21 F :pz 0.0055 0.0000 0.2155 -0.0015 -0.1598 -0.0910 -0.0000 22 F :pz -0.0677 -0.0000 -0.0856 -0.0128 0.1080 0.0599 -0.0000 23 F :pz -0.0226 -0.0000 0.4084 0.3742 0.0866 -0.6731 -0.0000 24 F :dxx 0.0043 -0.0002 -0.0123 -0.0011 -0.0127 -0.0074 -0.0001 25 F :dyy 0.0043 0.0002 -0.0123 -0.0011 -0.0127 -0.0074 0.0001 27 F :dxx 0.0424 0.0084 -0.0580 0.0220 -0.1169 -0.0828 0.0093 28 F :dyy 0.0424 -0.0084 -0.0580 0.0220 -0.1169 -0.0828 -0.0093 29 F :dzz 0.0514 0.0000 -0.0831 -0.0026 -0.1040 -0.0501 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.5681 -0.2051 -0.1636 0.8067 -3.3643 0.6319 -0.0000 2 Li :px 0.2445 0.5824 1.9539 -1.4458 3.5906 -0.4576 0.0000 3 Li :px 0.2268 -1.1837 -0.9680 0.0945 0.6805 -0.2090 0.0000 4 Li :dxz -0.0404 -0.0220 0.0445 0.3424 0.3197 -0.3800 -0.0000 5 Li :dxz -0.0129 0.0930 -0.3979 -1.1390 -0.4013 0.4844 0.0000 6 Li :fxxx 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 -0.2041 7 Li :fxyy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 0.6124 8 Li :fxzz -0.0011 -0.0229 -0.0716 0.1144 -0.1637 0.7232 -0.0000 9 F :px -0.8862 0.0611 -0.1301 0.2159 0.2857 0.0156 0.0000 10 F :px -0.0364 0.0044 -0.0372 -0.1200 -0.1088 -0.0171 -0.0000 11 F :px -0.0064 0.0187 -0.0076 0.0097 0.1284 -0.5802 0.0000 13 F :dxz 0.0249 -0.0016 0.0080 0.0043 0.0293 0.0228 0.0000 16 F :fxzz -0.0009 -0.0002 0.0020 0.0102 0.0082 0.0023 -0.0000 Orbital 8 9 10 11 1 Li :px 0.5223 -8.1480 -6.8301 -7.3807 2 Li :px 1.0701 3.6198 3.9981 3.8384 3 Li :px -0.5779 3.3155 2.5205 2.8426 4 Li :dxz -1.7818 -1.7153 -2.0127 -1.4903 5 Li :dxz 0.4948 0.3916 -0.2158 0.2080 6 Li :fxxx -0.2411 0.3723 0.0086 0.1500 7 Li :fxyy -0.2411 0.3723 0.0086 0.1500 8 Li :fxzz -0.8829 -0.3761 -0.9406 -0.3166 9 F :px 0.2338 0.3578 -0.0938 -0.3522 10 F :px -0.0046 0.2106 -1.6872 0.1355 11 F :px 1.4023 1.4505 4.5101 2.2896 12 F :dxz 0.0023 0.0195 0.0136 0.0020 13 F :dxz -0.0578 -0.0137 0.0835 -1.1743 14 F :fxxx -0.0020 -0.0160 0.1077 -0.0201 15 F :fxyy -0.0020 -0.0160 0.1077 -0.0201 16 F :fxzz -0.0003 -0.0150 0.1077 -0.0131 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.5681 -0.2051 -0.1636 0.8067 -3.3643 0.6319 0.0000 2 Li :py 0.2445 0.5824 1.9539 -1.4458 3.5906 -0.4576 -0.0000 3 Li :py 0.2268 -1.1837 -0.9680 0.0945 0.6805 -0.2090 -0.0000 4 Li :dyz -0.0404 -0.0220 0.0445 0.3424 0.3197 -0.3800 0.0000 5 Li :dyz -0.0129 0.0930 -0.3979 -1.1390 -0.4013 0.4844 -0.0000 6 Li :fxxy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 0.6124 7 Li :fyyy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 -0.2041 8 Li :fyzz -0.0011 -0.0229 -0.0716 0.1144 -0.1637 0.7232 0.0000 9 F :py -0.8862 0.0611 -0.1301 0.2159 0.2857 0.0156 -0.0000 10 F :py -0.0364 0.0044 -0.0372 -0.1200 -0.1088 -0.0171 0.0000 11 F :py -0.0064 0.0187 -0.0076 0.0097 0.1284 -0.5802 -0.0000 13 F :dyz 0.0249 -0.0016 0.0080 0.0043 0.0293 0.0228 -0.0000 16 F :fyzz -0.0009 -0.0002 0.0020 0.0102 0.0082 0.0023 0.0000 Orbital 8 9 10 11 1 Li :py 0.5223 -8.1480 -6.8301 -7.3807 2 Li :py 1.0701 3.6198 3.9981 3.8384 3 Li :py -0.5779 3.3155 2.5205 2.8426 4 Li :dyz -1.7818 -1.7153 -2.0127 -1.4903 5 Li :dyz 0.4948 0.3916 -0.2158 0.2080 6 Li :fxxy -0.2411 0.3723 0.0086 0.1500 7 Li :fyyy -0.2411 0.3723 0.0086 0.1500 8 Li :fyzz -0.8829 -0.3761 -0.9406 -0.3166 9 F :py 0.2338 0.3578 -0.0938 -0.3522 10 F :py -0.0046 0.2106 -1.6872 0.1355 11 F :py 1.4023 1.4505 4.5101 2.2896 12 F :dyz 0.0023 0.0195 0.0136 0.0020 13 F :dyz -0.0578 -0.0137 0.0835 -1.1743 14 F :fxxy -0.0020 -0.0160 0.1077 -0.0201 15 F :fyyy -0.0020 -0.0160 0.1077 -0.0201 16 F :fyzz -0.0003 -0.0150 0.1077 -0.0131 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2599 -1.2483 0.7382 -0.3538 0.0669 0.1320 2 Li :dxy 1.1739 0.7892 -0.4253 0.1370 -0.0420 -0.0493 3 Li :fxyz -0.0390 0.5163 0.8612 -0.3125 0.0121 0.1197 4 F :dxy -0.0005 0.0003 0.0176 -0.0071 -0.0292 1.1730 5 F :dxy 0.0169 -0.0186 -0.0108 1.0838 0.0060 -0.6515 6 F :fxyz -0.0012 0.0014 0.0005 -0.0056 1.0007 0.0313 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:48:00 2019 Host name : nazare064.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 : -107.0788060051999651 Iter. 1: Coupled cluster CC2 energy : -107.0786742745393241 Iter. 2: Coupled cluster CC2 energy : -107.0814800446989494 Iter. 3: Coupled cluster CC2 energy : -107.0823016809115273 Iter. 4: Coupled cluster CC2 energy : -107.0821899139536839 Iter. 5: Coupled cluster CC2 energy : -107.0821788162927106 Iter. 6: Coupled cluster CC2 energy : -107.0822104792513585 Iter. 7: Coupled cluster CC2 energy : -107.0822129977884742 Iter. 8: Coupled cluster CC2 energy : -107.0822104016778411 Iter. 9: Coupled cluster CC2 energy : -107.0822105796666222 Iter. 10: Coupled cluster CC2 energy : -107.0822105812613785 CC2 energy converged to within 0.10D-07 is -107.082210581261 Final 2-norm of the CC vector function: 1.27130725D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7701643714 Total MP2 energy: -107.0788060052 Total CC2 energy: -107.0822105813 +--------------------------------------------+ ! 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. 86 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2312614658 6.2929445982 2 0.3126871520 8.5086502305 3 0.3605162999 9.8101475508 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.850949115483800 @@ 1 2 -106.769523429264524 @@ 1 3 -106.721694281352200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8473 % Double Excitation Contribution : 7.1527 % ||T1||/||T2|| : 3.6029 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 | | 0.826798 | | 1 1 | 2 4 | 86 | | -0.289012 | | 1 1 | 3 4 | 87 | | 0.331851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.070712 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.058828 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.063711 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.058828 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.063711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.192715 Printed all double excitations greater than 0.053489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8135 % Double Excitation Contribution : 7.1865 % ||T1||/||T2|| : 3.5937 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 | | 0.228719 | | 1 1 | 2 4 | 86 | | 0.846112 | | 1 1 | 3 4 | 87 | | 0.287558 | | 1 1 | 4 4 | 88 | | -0.204341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.084469 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.056470 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.059382 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.058372 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.056472 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.059380 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.058372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192680 Printed all double excitations greater than 0.053615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3807 % Double Excitation Contribution : 7.6193 % ||T1||/||T2|| : 3.4820 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 | | 0.425318 | | 1 1 | 3 4 | 87 | | -0.819181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.073175 | | 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.058688 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.062978 | | 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.058688 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.062978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.192230 Printed all double excitations greater than 0.055206 -------------------------- 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. 86 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2301893497 6.2637708344 2 0.3099521767 8.4342277661 3 0.3584007337 9.7525800668 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.852021231609825 @@ 1 2 -106.772258404589962 @@ 1 3 -106.723809847524819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2845 % Double Excitation Contribution (+/-): 0.9627 % / 1.7528 % ||T1||/||T2|| : 5.9855 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 | | 0.839055 | | 1 1 | 2 4 | 86 | | -0.308751 | | 1 1 | 3 4 | 87 | | 0.336278 | | 1 1 | 4 4 | 88 | | 0.205604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.034838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197266 Printed all double excitations greater than 0.032958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2107 % Double Excitation Contribution (+/-): 1.0021 % / 1.7873 % ||T1||/||T2|| : 5.9035 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 | | 0.248726 | | 1 1 | 2 4 | 86 | | 0.848604 | | 1 1 | 3 4 | 87 | | 0.302168 | | 1 1 | 4 4 | 88 | | -0.212367 | | 1 1 | 6 4 | 90 | | -0.213208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.036675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.033403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4750 % Double Excitation Contribution (+/-): 0.9459 % / 1.5791 % ||T1||/||T2|| : 6.2132 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 | | 0.282352 | | 1 1 | 3 4 | 87 | | -0.500960 | | 2 2 | 1 1 | 113 | | 0.465079 | | 2 2 | 2 1 | 114 | | -0.261906 | | 3 3 | 1 1 | 128 | | 0.465210 | | 3 3 | 2 1 | 129 | | -0.262039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 3 4 3 | 97 59 | (+) 4715 | -0.008082 | | 1 1 1 1 | 3 8 4 3 | 87 64 | (-) 3805 | -0.007565 | | 1 1 1 1 | 3 13 4 3 | 87 69 | (-) 3810 | -0.007087 | | 1 1 1 1 | 3 15 4 3 | 87 71 | (-) 3812 | -0.006755 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.008539 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.009664 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.014755 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.008895 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.008444 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.021755 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.009108 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.015154 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | 0.008403 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.009140 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.008919 | | 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | 0.008482 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.006909 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.011150 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.013311 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.008109 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010239 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.010921 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.010918 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.010232 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.006493 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.006935 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.007792 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.006997 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007887 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.009859 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007237 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | 0.006875 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.012685 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.014442 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.019877 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.015398 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.016034 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.016553 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.019723 | | 2 1 2 1 | 7 3 1 4 | 119 87 | (+) 7108 | 0.008281 | | 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | 0.009077 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.012701 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.013705 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.011735 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.012594 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016089 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.017259 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007378 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007379 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.007404 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.006922 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.009938 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.010434 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006464 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.006940 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007108 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.007885 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.006910 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.011148 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.013313 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.008107 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010238 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.010922 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.010917 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.010232 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.006493 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.006935 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.007792 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.006997 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007887 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.009860 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007239 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | 0.006874 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.012686 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.014441 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.019879 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.015398 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.016034 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.016553 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.019722 | | 3 1 3 1 | 7 3 1 4 | 134 87 | (+) 8998 | 0.008281 | | 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | 0.009077 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.012701 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.013705 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.011735 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.012594 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.016094 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.017265 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.007383 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.007384 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.007404 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.006923 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009942 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.010438 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006466 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.006942 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007110 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.007887 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013276 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016407 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017842 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.008814 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.013169 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.013078 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008398 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007561 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006628 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.016465 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.018064 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011485 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.014678 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.014228 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.015141 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.015379 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007270 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.007930 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010072 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011405 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.010289 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.011481 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.018069 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011496 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014002 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.007246 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.008967 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007189 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006524 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.014683 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.014233 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.007251 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.015144 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.015380 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.008973 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007193 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007272 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.007933 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010075 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011409 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.006528 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.010293 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.011484 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013282 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.016414 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.017845 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.008816 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.013174 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.013082 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008406 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007565 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.006632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.006356 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2953592692 8.0371345529 2 0.3039373790 8.2705567948 3 0.3761792447 10.2363579593 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.786851312108027 @@ 2 2 -106.778273202294940 @@ 2 3 -106.706031336561921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2812 % Double Excitation Contribution : 6.7188 % ||T1||/||T2|| : 3.7261 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 | | 0.825526 | | 1 2 | 2 1 | 62 | | -0.301490 | | 1 2 | 3 1 | 63 | | 0.318202 | | 1 2 | 4 1 | 64 | | 0.201561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.058264 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.057032 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.060662 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068974 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.058070 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.071483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193164 Printed all double excitations greater than 0.051841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7869 % Double Excitation Contribution : 7.2131 % ||T1||/||T2|| : 3.5866 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 | | 0.861620 | | 2 1 | 2 4 | 47 | | -0.393232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063111 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.060032 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.064109 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060988 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.058946 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063297 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.078263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192652 Printed all double excitations greater than 0.053714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3353 % Double Excitation Contribution : 6.6647 % ||T1||/||T2|| : 3.7423 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 | | 0.248334 | | 1 2 | 2 1 | 62 | | 0.838290 | | 1 2 | 3 1 | 63 | | 0.291512 | | 1 2 | 4 1 | 64 | | -0.208072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.067019 | | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062299 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.067726 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.063113 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.053949 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.057107 | | 2 1 1 1 | 6 10 4 4 | 51 94 | 8793 | -0.054248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.193220 Printed all double excitations greater than 0.051632 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2937250835 7.9926660981 2 0.3028435516 8.2407922389 3 0.3742228217 10.1831209815 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.788485497804132 @@ 2 2 -106.779367029631231 @@ 2 3 -106.707987759559330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6641 % Double Excitation Contribution (+/-): 0.7268 % / 1.6090 % ||T1||/||T2|| : 6.4661 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 | | 0.832618 | | 1 2 | 2 1 | 62 | | -0.322675 | | 1 2 | 3 1 | 63 | | 0.320040 | | 1 2 | 4 1 | 64 | | 0.224376 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.030644 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.033611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2223 % Double Excitation Contribution (+/-): 0.9553 % / 1.8224 % ||T1||/||T2|| : 5.9162 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 | | 0.872970 | | 2 1 | 2 4 | 47 | | -0.412541 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.039589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.033333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5276 % Double Excitation Contribution (+/-): 0.7924 % / 1.6801 % ||T1||/||T2|| : 6.2806 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 | | 0.283241 | | 1 2 | 2 1 | 62 | | 0.839827 | | 1 2 | 3 1 | 63 | | 0.296325 | | 1 2 | 4 1 | 64 | | -0.230201 | | 1 2 | 6 1 | 66 | | -0.201294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | (-) 8752 | 0.033035 | | 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | 0.031490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031448 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2953592692 8.0371345529 2 0.3039373790 8.2705567948 3 0.3761792447 10.2363579593 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.786851312108070 @@ 3 2 -106.778273202294940 @@ 3 3 -106.706031336561949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2812 % Double Excitation Contribution : 6.7188 % ||T1||/||T2|| : 3.7261 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 | | 0.825526 | | 1 3 | 2 1 | 68 | | -0.301490 | | 1 3 | 3 1 | 69 | | 0.318202 | | 1 3 | 4 1 | 70 | | 0.201561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068974 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.058070 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.071483 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.058264 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.057032 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.060662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193164 Printed all double excitations greater than 0.051841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7869 % Double Excitation Contribution : 7.2131 % ||T1||/||T2|| : 3.5866 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 | | 0.861620 | | 3 1 | 2 4 | 47 | | -0.393232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060988 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.058946 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063297 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063111 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.060032 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.064109 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.078263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192652 Printed all double excitations greater than 0.053714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3353 % Double Excitation Contribution : 6.6647 % ||T1||/||T2|| : 3.7423 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 | | 0.248334 | | 1 3 | 2 1 | 68 | | 0.838290 | | 1 3 | 3 1 | 69 | | 0.291512 | | 1 3 | 4 1 | 70 | | -0.208072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.067019 | | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.053949 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.057107 | | 3 1 1 1 | 12 19 3 4 | 42 103 | 9630 | -0.054248 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062299 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.067726 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.063113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.193220 Printed all double excitations greater than 0.051632 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2937250835 7.9926660981 2 0.3028435516 8.2407922389 3 0.3742228217 10.1831209815 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.788485497804160 @@ 3 2 -106.779367029631217 @@ 3 3 -106.707987759559373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6641 % Double Excitation Contribution (+/-): 0.7268 % / 1.6090 % ||T1||/||T2|| : 6.4661 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 | | 0.832618 | | 1 3 | 2 1 | 68 | | -0.322675 | | 1 3 | 3 1 | 69 | | 0.320040 | | 1 3 | 4 1 | 70 | | 0.224376 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.030644 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.033611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2223 % Double Excitation Contribution (+/-): 0.9553 % / 1.8224 % ||T1||/||T2|| : 5.9162 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 | | 0.872970 | | 3 1 | 2 4 | 47 | | -0.412541 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.039589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.033333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5276 % Double Excitation Contribution (+/-): 0.7924 % / 1.6801 % ||T1||/||T2|| : 6.2806 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 | | 0.283241 | | 1 3 | 2 1 | 68 | | 0.839827 | | 1 3 | 3 1 | 69 | | 0.296325 | | 1 3 | 4 1 | 70 | | -0.230201 | | 1 3 | 6 1 | 72 | | -0.201294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | (-) 9604 | 0.033035 | | 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | 0.031490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031448 ******************************************************************************* -------------------------- 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 0.3661027678 9.9621630761 2 0.3673673421 9.9965738923 3 0.4450767163 12.1111535307 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.716107813420052 @@ 4 2 -106.714843239153481 @@ 4 3 -106.637133864942214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2791 % Double Excitation Contribution : 6.7209 % ||T1||/||T2|| : 3.7254 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 | | 0.609697 | | 2 3 | 2 1 | 41 | | -0.285203 | | 3 2 | 1 1 | 25 | | 0.609721 | | 3 2 | 2 1 | 26 | | -0.285213 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012366 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012365 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.013706 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013408 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013407 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.013705 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010946 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012644 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015863 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.018276 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.013526 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.029295 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.048551 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.046336 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.048874 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022690 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033863 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.033845 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.016702 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.013022 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.020035 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.015309 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.020434 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013385 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011646 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.015995 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020572 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.046400 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.019190 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.027681 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.018417 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.020784 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016452 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.015034 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022689 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033861 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.033845 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013022 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.020033 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.015308 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.020433 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013384 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011646 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.015994 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.020572 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.026352 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043143 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.041074 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.042801 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.021030 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.029484 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029812 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012206 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010945 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012644 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.026352 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043141 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.041072 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042799 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014031 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.021647 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.017494 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022329 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.015260 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013466 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.046402 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.019191 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.027683 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.018418 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.020784 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.016452 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.015034 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014031 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.021650 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.017495 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022329 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.015261 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013467 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015863 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.018275 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013525 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.021029 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029483 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029811 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.029294 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.048549 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.046333 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048871 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.016700 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.193162 Printed all double excitations greater than 0.010370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4588 % Double Excitation Contribution : 6.5412 % ||T1||/||T2|| : 3.7799 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 | | 0.612014 | | 2 3 | 2 1 | 41 | | -0.282204 | | 3 2 | 1 1 | 25 | | -0.611961 | | 3 2 | 2 1 | 26 | | 0.282181 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012418 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012419 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.013764 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.013764 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013765 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.013765 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010988 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012698 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015927 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018350 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.013579 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.025992 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.047372 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.046178 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.048807 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.022769 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033962 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.033970 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.016493 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012211 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.018885 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.015031 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019968 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.013609 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.011698 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.016083 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020686 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.046634 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.019278 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.027800 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.018501 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.020875 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016521 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.015093 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022770 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033965 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.033974 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012211 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.018887 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.015033 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.019969 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013610 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011699 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.016082 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.020684 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.025992 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.042931 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.041129 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043003 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.021176 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.029783 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.030055 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012069 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010989 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012699 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.025995 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042935 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.041132 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043006 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.018887 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.016593 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021575 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.015019 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013266 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.046629 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.019277 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027798 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.018499 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.020873 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.016519 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.015092 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.018884 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.016591 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021575 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.015018 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.013265 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015929 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.018351 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013580 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.021178 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029786 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.030057 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.025995 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047377 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.046182 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048810 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.016495 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.193348 Printed all double excitations greater than 0.010230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0068 % Double Excitation Contribution : 6.9932 % ||T1||/||T2|| : 3.6469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 41 | | -0.296026 | | 3 2 | 2 1 | 26 | | -0.296087 | | 4 1 | 1 4 | 19 | | 0.832106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.057195 | | 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | -0.054483 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.061015 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.057195 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.070278 | | 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | -0.054483 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.061015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.192880 Printed all double excitations greater than 0.052889 ******************************************************************************* -------------------------- 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 0.3639753881 9.9042741294 2 0.3670718544 9.9885332623 3 0.4437636872 12.0754241903 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.718235193131406 @@ 4 2 -106.715138726879417 @@ 4 3 -106.638446894082108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6531 % Double Excitation Contribution (+/-): 0.7193 % / 1.6276 % ||T1||/||T2|| : 6.4506 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 | | 0.613006 | | 2 3 | 2 1 | 41 | | -0.305767 | | 3 2 | 1 1 | 25 | | 0.612977 | | 3 2 | 2 1 | 26 | | -0.305752 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006209 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006209 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006725 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006880 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006880 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006725 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006337 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007707 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007952 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.006411 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009162 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.006447 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006784 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012690 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023370 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022920 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024345 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011382 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017047 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.017013 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008244 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008911 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.008765 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.007730 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008402 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010409 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007379 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007273 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006321 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006299 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007114 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008006 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009333 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010289 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021466 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023218 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009158 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009613 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.013282 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.013875 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.008662 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.009218 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009359 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010413 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008085 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008250 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.007086 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007541 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011383 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017048 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.017014 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014813 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008766 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.007731 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010410 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007273 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006299 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.007114 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.008005 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.009332 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.010288 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011217 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014812 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020662 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017969 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.020282 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.019221 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021303 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010145 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010551 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.014063 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014847 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014230 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014985 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006225 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006492 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006337 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011218 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020663 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020283 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021304 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009644 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.008906 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011433 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008277 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007279 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.021465 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.023217 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009157 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009612 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.013281 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.013874 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.008662 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.009217 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009358 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010413 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008085 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008250 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.007086 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.007541 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009644 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008905 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011432 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008276 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007279 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.007707 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007952 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.006411 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009162 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006447 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006784 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010552 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014849 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014986 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012692 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023372 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.022920 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024346 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008244 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008911 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006226 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006493 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017970 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010146 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.014065 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007379 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.019221 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008402 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014231 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.006128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5364 % Double Excitation Contribution (+/-): 0.7506 % / 1.7130 % ||T1||/||T2|| : 6.2922 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 | | 0.624300 | | 2 3 | 2 1 | 41 | | -0.289777 | | 3 2 | 1 1 | 25 | | -0.624233 | | 3 2 | 2 1 | 26 | | 0.289746 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006333 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006334 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006865 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006865 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006866 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006866 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006474 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.007869 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008122 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.006546 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009357 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.006578 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.006925 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.014758 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024662 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023666 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025038 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011647 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.017430 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.017391 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007826 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008468 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.008874 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007406 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008523 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010112 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007307 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.006755 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007290 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008200 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009567 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010545 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021980 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023774 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009369 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009830 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.013567 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.014176 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.008863 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.009432 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009568 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010644 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008257 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008424 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.007230 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007697 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011649 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017432 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.017392 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015635 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008874 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.007407 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010113 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006756 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.007288 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.008197 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.009565 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.010543 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.011742 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015634 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021379 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.018782 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.020846 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.019981 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021774 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010569 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010758 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.014481 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015074 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014603 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015255 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006475 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011744 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021380 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020847 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021777 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006768 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010507 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.008830 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011205 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007937 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.006933 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.021978 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.023772 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009367 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009828 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013565 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014174 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.008862 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.009431 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009567 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010643 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008256 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.008424 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.007229 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007696 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006768 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010506 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008828 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011203 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007936 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.006932 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.007869 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008122 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.006547 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009358 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006578 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006925 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010759 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.015076 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015256 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014760 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024663 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023668 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025041 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007827 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008469 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018783 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010571 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.014483 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007308 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.019984 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008524 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.006278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4799 % Double Excitation Contribution (+/-): 0.8123 % / 1.7078 % ||T1||/||T2|| : 6.2193 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 | | 0.291671 | | 2 3 | 2 1 | 41 | | 0.551680 | | 3 2 | 1 1 | 25 | | 0.291740 | | 3 2 | 2 1 | 26 | | 0.551812 | | 4 1 | 1 4 | 19 | | -0.377062 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 23 2 1 4 | 89 47 | (+) 4413 | 0.011183 | | 1 2 3 1 | 23 3 1 4 | 89 48 | (+) 4507 | -0.010960 | | 1 2 3 1 | 23 4 1 4 | 89 49 | (+) 4601 | -0.012395 | | 1 2 3 1 | 23 7 1 4 | 89 52 | (+) 4883 | -0.006358 | | 1 2 3 1 | 23 8 1 4 | 89 53 | (+) 4977 | -0.008998 | | 1 2 3 1 | 23 9 1 4 | 89 54 | (+) 5071 | 0.009031 | | 3 1 1 2 | 2 1 4 1 | 47 61 | (+) 5687 | 0.011183 | | 3 1 1 2 | 3 1 4 1 | 48 61 | (+) 5688 | -0.010960 | | 3 1 1 2 | 4 1 4 1 | 49 61 | (+) 5689 | -0.012395 | | 3 1 1 2 | 7 1 4 1 | 52 61 | (+) 5692 | -0.006358 | | 3 1 1 2 | 8 1 4 1 | 53 61 | (+) 5693 | -0.008998 | | 3 1 1 2 | 9 1 4 1 | 54 61 | (+) 5694 | 0.009031 | | 4 1 1 1 | 2 22 1 2 | 2 50 | (-) 11484 | 0.006737 | | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.011043 | | 4 1 1 1 | 1 22 2 2 | 7 50 | (-) 11489 | -0.006521 | | 4 1 1 1 | 2 22 2 2 | 8 50 | (-) 11490 | 0.006683 | | 4 1 1 1 | 3 22 2 2 | 9 50 | (-) 11491 | 0.006520 | | 4 1 1 1 | 5 22 4 2 | 23 50 | (-) 11505 | -0.007202 | | 4 1 1 1 | 6 22 4 2 | 24 50 | (-) 11506 | 0.012922 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.007068 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013416 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.012864 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.012421 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.008413 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.008983 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.008027 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.006680 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007342 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.008011 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008591 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.018014 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.019107 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007257 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008365 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.011070 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.017008 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.015957 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.016733 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.014716 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019176 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008494 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008557 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.013075 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013512 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012165 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.012729 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012005 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.013216 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.006600 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007029 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.008412 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.008980 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.006810 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006956 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007032 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007446 | | 4 1 1 1 | 2 24 1 4 | 2 108 | (+) 14616 | -0.006715 | | 4 1 1 1 | 2 24 1 4 | 2 108 | (-) 14616 | 0.006998 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.019576 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.011068 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.017002 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.016729 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019173 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008555 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013509 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.012725 | | 3 1 2 1 | 1 22 1 2 | 25 50 | (-) 11507 | -0.012323 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.013790 | | 3 1 2 1 | 5 22 1 2 | 29 50 | (-) 11511 | -0.007477 | | 3 1 2 1 | 6 22 1 2 | 30 50 | (-) 11512 | -0.009933 | | 3 1 2 1 | 7 22 1 2 | 31 50 | (-) 11513 | 0.009437 | | 3 1 2 1 | 14 22 1 2 | 38 50 | (-) 11520 | -0.007202 | | 3 1 2 1 | 15 22 1 2 | 39 50 | (-) 11521 | 0.012922 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.019579 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011755 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.010413 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.011460 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011075 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.010637 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006405 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007321 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.007285 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008001 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.011885 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.012294 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (+) 12483 | -0.006772 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.007233 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007854 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008910 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007034 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007448 | | 3 1 2 1 | 8 12 1 3 | 32 68 | (+) 12486 | -0.006716 | | 3 1 2 1 | 8 12 1 3 | 32 68 | (-) 12486 | 0.007000 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011755 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.011457 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.010633 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.008025 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.012338 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.019172 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.019162 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.021510 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009346 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.015403 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.014523 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.006783 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.015807 | | 2 1 3 1 | 1 22 1 2 | 40 50 | (-) 11522 | -0.012323 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.013790 | | 2 1 3 1 | 5 22 1 2 | 44 50 | (-) 11526 | -0.007477 | | 2 1 3 1 | 6 22 1 2 | 45 50 | (-) 11527 | -0.009933 | | 2 1 3 1 | 7 22 1 2 | 46 50 | (-) 11528 | 0.009437 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012009 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013220 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.006600 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007030 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.006812 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006958 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.012341 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.019179 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.019167 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.021514 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009348 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.015407 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.014528 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007320 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.007998 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.007067 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013416 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.012860 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012416 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.006680 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.007342 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.008010 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008589 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.018009 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.019102 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007256 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.008364 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.011882 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.012291 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (+) 14613 | -0.006770 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.007231 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007852 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008908 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.010409 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.015952 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008492 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006405 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.013071 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011070 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.014714 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007283 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.006350 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 : -107.0822105812613785 Iter. 1: Coupled cluster CCSD energy : -107.0762741631776009 Iter. 2: Coupled cluster CCSD energy : -107.0792282388393062 Iter. 3: Coupled cluster CCSD energy : -107.0805884752221573 Iter. 4: Coupled cluster CCSD energy : -107.0804967638127323 Iter. 5: Coupled cluster CCSD energy : -107.0804626081787063 Iter. 6: Coupled cluster CCSD energy : -107.0804541437038040 Iter. 7: Coupled cluster CCSD energy : -107.0804465045957414 Iter. 8: Coupled cluster CCSD energy : -107.0804455956797483 Iter. 9: Coupled cluster CCSD energy : -107.0804471943839928 Iter. 10: Coupled cluster CCSD energy : -107.0804472811965553 Iter. 11: Coupled cluster CCSD energy : -107.0804474669877351 Iter. 12: Coupled cluster CCSD energy : -107.0804475400337026 Iter. 13: Coupled cluster CCSD energy : -107.0804475053000573 Iter. 14: Coupled cluster CCSD energy : -107.0804474714012571 Iter. 15: Coupled cluster CCSD energy : -107.0804474714810510 CCSD energy converged to within 0.10D-07 is -107.080447471481 Final 2-norm of the CC vector function: 1.41518685D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7701643714 Total RSTAR energy: -107.0822105813 Total CCSD energy: -107.0804474715 +--------------------------------------------+ ! 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 0.2675213214 7.2796254604 2 0.3515601198 9.5664374922 3 0.4046648695 11.0114912399 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.812926150101035 @@ 1 2 -106.728887351702909 @@ 1 3 -106.675782601992097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5031 % Double Excitation Contribution : 4.4969 % ||T1||/||T2|| : 4.6084 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 | | 0.811107 | | 1 1 | 2 4 | 86 | | -0.321132 | | 1 1 | 3 4 | 87 | | 0.345319 | | 1 1 | 4 4 | 88 | | 0.228902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.047577 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.044454 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.044454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6091 % Double Excitation Contribution : 4.3909 % ||T1||/||T2|| : 4.6663 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 | | 0.257626 | | 1 1 | 2 4 | 86 | | 0.817947 | | 1 1 | 3 4 | 87 | | 0.337069 | | 1 1 | 4 4 | 88 | | -0.221409 | | 1 1 | 6 4 | 90 | | -0.213772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.057099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5889 % Double Excitation Contribution : 4.4111 % ||T1||/||T2|| : 4.6551 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 | | 0.463033 | | 1 1 | 3 4 | 87 | | -0.773782 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.046000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9029 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042005 -------------------------- 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 0.2640781893 7.1859330717 2 0.3464533893 9.4274762882 3 0.3817269767 10.3873194256 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.816369282135767 @@ 1 2 -106.733994082139276 @@ 1 3 -106.698720494805869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4267 % Double Excitation Contribution (+/-): 0.4613 % / 1.1120 % ||T1||/||T2|| : 7.9096 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 | | 0.811903 | | 1 1 | 2 4 | 86 | | -0.343116 | | 1 1 | 3 4 | 87 | | 0.348856 | | 1 1 | 4 4 | 88 | | 0.241394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.005518 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.005395 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.009879 | | 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | 0.005167 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.007358 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.005981 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.006840 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006378 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.007335 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.010301 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.009481 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009617 | | 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.007260 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.006156 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.022683 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.010594 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.020111 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.012476 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.012501 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.012437 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.012506 | | 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | -0.006897 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.008966 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.008169 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.005774 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.005254 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.005118 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.008871 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008898 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | 0.005071 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.005795 | | 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | -0.006273 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006392 | | 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | 0.005565 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.008687 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.007313 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.009283 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.014393 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018252 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.014504 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.017574 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.018113 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.022614 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009212 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.012047 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.015375 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.018931 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.013627 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.016899 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | -0.005425 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | -0.006345 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.005194 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.007466 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.006019 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.007647 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.006748 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.009151 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.005425 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.006026 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.007677 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.005881 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.007333 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.006076 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.008271 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.005283 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006690 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.008464 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.010904 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.007569 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.009167 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.006582 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.005183 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.005200 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.006661 | | 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005787 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.008687 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.007313 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.009283 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.014393 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018252 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.014504 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.017574 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.018113 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.022614 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009212 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.012047 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.015375 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.018931 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.013627 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.016899 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | -0.005425 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | -0.006345 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.005194 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.007466 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.006019 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.007647 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.006748 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.009151 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.005425 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.006026 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.007677 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.005881 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.007333 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.006076 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.008271 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.005283 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006690 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.008464 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.010904 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.007569 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.009167 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.006582 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.005183 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.005200 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.006661 | | 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.005017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4688 % Double Excitation Contribution (+/-): 0.4631 % / 1.0682 % ||T1||/||T2|| : 8.0191 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 | | 0.274567 | | 1 1 | 2 4 | 86 | | 0.802070 | | 1 1 | 3 4 | 87 | | 0.358908 | | 1 1 | 4 4 | 88 | | -0.221149 | | 1 1 | 6 4 | 90 | | -0.268539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | 0.005354 | | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.009648 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | -0.007704 | | 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | -0.005989 | | 1 1 1 1 | 18 2 4 3 | 102 58 | (-) 5209 | -0.006554 | | 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.006198 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.007310 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.009812 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.009523 | | 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | 0.008692 | | 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | 0.006982 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.008354 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.009422 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.007131 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.005248 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.022261 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.009927 | | 1 1 1 1 | 9 2 4 4 | 93 86 | (-) 4364 | 0.005390 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.019306 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.015721 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.013063 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.011375 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.010930 | | 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.006773 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010582 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008889 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.006135 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | 0.005848 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.005356 | | 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | -0.005411 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.006039 | | 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | -0.005340 | | 1 1 1 1 | 12 6 4 4 | 96 90 | (-) 4650 | -0.005390 | | 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | 0.006249 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | 0.008655 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.005499 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006480 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.005723 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.005826 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.006801 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.007903 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.005546 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.006505 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.005673 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.007544 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008659 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.014064 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.016323 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.015435 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.018744 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.015930 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.019425 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | -0.010716 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.013456 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.012910 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.016432 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.015066 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.018040 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | -0.005399 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | -0.006236 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.006490 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.007724 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.007280 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.007939 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.007885 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.009409 | | 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | -0.005348 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.006503 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.007843 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.006483 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007746 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.005795 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | 0.006087 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (+) 7350 | -0.005479 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | -0.006523 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | 0.008655 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.005499 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006480 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.005723 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.005826 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.006801 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.007903 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.005546 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.006505 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.005673 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.007544 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008659 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.014064 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.016323 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.015435 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.018744 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.015930 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.019425 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | -0.010716 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.013456 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.012910 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.016432 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.015066 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.018040 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | -0.005399 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | -0.006236 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.006490 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.007724 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.007280 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.007939 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.007885 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.009409 | | 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | -0.005348 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.006503 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.007843 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.006483 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007746 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.005795 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | 0.006087 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (+) 9270 | -0.005479 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | -0.006523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.004950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7248 % Double Excitation Contribution (+/-): 0.4487 % / 0.8265 % ||T1||/||T2|| : 8.7989 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 | | 0.549751 | | 2 2 | 2 1 | 114 | | -0.374967 | | 3 3 | 1 1 | 128 | | 0.549884 | | 3 3 | 2 1 | 129 | | -0.375058 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.004736 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.005118 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005937 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.007090 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.004518 | | 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | 0.005128 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.005556 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.011546 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.013065 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007256 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007775 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.005111 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.005327 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008382 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009371 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.005910 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006296 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.005569 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.006718 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.005954 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.007247 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.005037 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.005516 | | 2 1 2 1 | 1 16 1 4 | 113 100 | (+) 6428 | -0.004591 | | 2 1 2 1 | 1 16 1 4 | 113 100 | (-) 6428 | 0.005363 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.004737 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.005119 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005939 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.007092 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.004519 | | 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | 0.005130 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.005557 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011549 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013068 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.007257 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.007777 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.005112 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.005328 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008384 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009373 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.005911 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006297 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.005571 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.006720 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.005956 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.007248 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.005038 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.005517 | | 3 1 3 1 | 1 16 1 4 | 128 100 | (+) 8228 | -0.004593 | | 3 1 3 1 | 1 16 1 4 | 128 100 | (-) 8228 | 0.005364 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009630 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.013447 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016386 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.009255 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014708 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.014543 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.006401 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009302 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.005618 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.010134 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009097 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.010929 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013910 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.007704 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.011757 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.010756 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.013085 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.012762 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.006522 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.007380 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009452 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011116 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.009392 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.011178 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.013911 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.007707 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014275 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.008657 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.005053 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011130 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007276 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007118 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007719 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.005738 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.006823 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.011759 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.010760 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.008659 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.005056 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.005530 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.013088 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.012766 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011131 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007279 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006546 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006523 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.007382 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009454 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011119 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007120 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007721 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.009395 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.011180 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.005739 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.006824 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.009632 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.013451 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.016390 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009258 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014711 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.014546 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.006402 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009304 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005620 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.010137 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009099 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006011 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006712 | | 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | 0.004644 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006712 | | 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | 0.004644 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006012 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006714 | | 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | 0.004645 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006714 | | 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | -0.004646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.004517 ******************************************************************************* -------------------------- 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 0.3217740871 8.7559183119 2 0.3404469408 9.2640325099 3 0.4048866766 11.0175269182 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.758673384417548 @@ 2 2 -106.740000530654584 @@ 2 3 -106.675560794890117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4654 % Double Excitation Contribution : 4.5346 % ||T1||/||T2|| : 4.5883 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 | | 0.814024 | | 1 2 | 2 1 | 62 | | -0.329034 | | 1 2 | 3 1 | 63 | | 0.330993 | | 1 2 | 4 1 | 64 | | 0.230056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.044549 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.046695 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.044369 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.057469 | | 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | -0.047035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6014 % Double Excitation Contribution : 4.3986 % ||T1||/||T2|| : 4.6620 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 | | 0.823870 | | 2 1 | 2 4 | 47 | | -0.474250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.043755 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.042587 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.049638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6829 % Double Excitation Contribution : 4.3171 % ||T1||/||T2|| : 4.7078 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 | | 0.268737 | | 1 2 | 2 1 | 62 | | 0.815359 | | 1 2 | 3 1 | 63 | | 0.338544 | | 1 2 | 4 1 | 64 | | -0.220897 | | 1 2 | 6 1 | 66 | | -0.218552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.042503 | | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.042150 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.048161 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.050783 | | 2 1 1 1 | 10 10 3 4 | 40 94 | 8782 | -0.042149 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.045227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041555 ******************************************************************************* -------------------------- 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 0.3176394253 8.6434084430 2 0.3382024828 9.2029577016 3 0.4020698406 10.9408769120 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.762808046145537 @@ 2 2 -106.742244988632450 @@ 2 3 -106.678377630874181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5574 % Double Excitation Contribution (+/-): 0.3560 % / 1.0866 % ||T1||/||T2|| : 8.2655 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 | | 0.809832 | | 1 2 | 2 1 | 62 | | -0.353047 | | 1 2 | 3 1 | 63 | | 0.331198 | | 1 2 | 4 1 | 64 | | 0.260173 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.027000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4818 % Double Excitation Contribution (+/-): 0.4324 % / 1.0858 % ||T1||/||T2|| : 8.0539 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 | | 0.823111 | | 2 1 | 2 4 | 47 | | -0.495626 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.024767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5631 % Double Excitation Contribution (+/-): 0.3645 % / 1.0724 % ||T1||/||T2|| : 8.2822 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 | | 0.311485 | | 1 2 | 2 1 | 62 | | 0.799839 | | 1 2 | 3 1 | 63 | | 0.344942 | | 1 2 | 4 1 | 64 | | -0.242417 | | 1 2 | 6 1 | 66 | | -0.241473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | 0.024787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023974 ******************************************************************************* -------------------------- 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 0.3217740871 8.7559183119 2 0.3404469408 9.2640325099 3 0.4048866766 11.0175269182 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.758673384417548 @@ 3 2 -106.740000530654584 @@ 3 3 -106.675560794890103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4654 % Double Excitation Contribution : 4.5346 % ||T1||/||T2|| : 4.5883 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 | | 0.814024 | | 1 3 | 2 1 | 68 | | -0.329034 | | 1 3 | 3 1 | 69 | | 0.330993 | | 1 3 | 4 1 | 70 | | 0.230056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.046695 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.044369 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.057469 | | 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | -0.047035 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.044549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6014 % Double Excitation Contribution : 4.3986 % ||T1||/||T2|| : 4.6620 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 | | 0.823870 | | 3 1 | 2 4 | 47 | | -0.474250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.042587 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.043755 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.049638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6829 % Double Excitation Contribution : 4.3171 % ||T1||/||T2|| : 4.7078 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 | | 0.268737 | | 1 3 | 2 1 | 68 | | 0.815359 | | 1 3 | 3 1 | 69 | | 0.338544 | | 1 3 | 4 1 | 70 | | -0.220897 | | 1 3 | 6 1 | 72 | | -0.218552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.042503 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.042150 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.048161 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.050783 | | 4 1 2 1 | 1 19 1 4 | 61 103 | 9649 | -0.042149 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.045227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041555 ******************************************************************************* -------------------------- 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 0.3176394253 8.6434084430 2 0.3382024828 9.2029577016 3 0.4020698406 10.9408769120 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.762808046145523 @@ 3 2 -106.742244988632450 @@ 3 3 -106.678377630874166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5574 % Double Excitation Contribution (+/-): 0.3560 % / 1.0866 % ||T1||/||T2|| : 8.2655 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 | | 0.809832 | | 1 3 | 2 1 | 68 | | -0.353047 | | 1 3 | 3 1 | 69 | | 0.331198 | | 1 3 | 4 1 | 70 | | 0.260173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.027000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4818 % Double Excitation Contribution (+/-): 0.4324 % / 1.0858 % ||T1||/||T2|| : 8.0539 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 | | 0.823111 | | 3 1 | 2 4 | 47 | | -0.495626 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.024767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5631 % Double Excitation Contribution (+/-): 0.3645 % / 1.0724 % ||T1||/||T2|| : 8.2822 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 | | 0.311485 | | 1 3 | 2 1 | 68 | | 0.799839 | | 1 3 | 3 1 | 69 | | 0.344942 | | 1 3 | 4 1 | 70 | | -0.242417 | | 1 3 | 6 1 | 72 | | -0.241473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | 0.024787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023974 ******************************************************************************* -------------------------- 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 0.3926619293 10.6848746228 2 0.3941125712 10.7243485973 3 0.4754111683 12.9365959592 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.687785542181715 @@ 4 2 -106.686334900266246 @@ 4 3 -106.605036303147315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5547 % Double Excitation Contribution : 4.4453 % ||T1||/||T2|| : 4.6364 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 | | 0.585672 | | 2 3 | 2 1 | 41 | | -0.333998 | | 3 2 | 1 1 | 25 | | 0.585672 | | 3 2 | 2 1 | 26 | | -0.333998 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012870 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012870 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014308 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014184 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014184 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014308 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008908 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.010352 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.013022 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015304 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011025 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.017635 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.032186 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.032793 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.038582 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.019927 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.031729 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.031075 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008912 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.014119 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.011249 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017508 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.014759 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.019721 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015091 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.012367 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.010547 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.028126 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.011719 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020063 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.014482 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.015493 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.011790 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011408 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019927 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.031729 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.031075 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | -0.008912 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.011249 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017508 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.014759 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.019721 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015091 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.012367 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.010547 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.015274 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026790 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.026923 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.030844 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016437 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.024426 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.024200 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.011385 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008908 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.010352 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.015274 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026790 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.026923 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.030844 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.012001 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.019949 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.018038 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.023406 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010215 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.018856 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.016238 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.028126 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.011719 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.020063 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014482 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.015493 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.011790 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.011408 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.012001 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.019949 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.018038 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.023406 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010215 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.018856 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.016238 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013022 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.015304 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011025 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016437 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.024426 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024200 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.017635 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.032186 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.032793 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.038582 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.014119 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.011385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.008434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7593 % Double Excitation Contribution : 4.2407 % ||T1||/||T2|| : 4.7519 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 | | 0.587825 | | 2 3 | 2 1 | 41 | | -0.331919 | | 3 2 | 1 1 | 25 | | -0.587825 | | 3 2 | 2 1 | 26 | | 0.331919 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012925 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012925 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014388 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014388 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008309 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.008309 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014388 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.008309 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014388 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008309 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008870 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.010372 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.013029 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015352 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011050 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.015092 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030770 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.032349 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.038171 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.019898 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.031641 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.031064 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008899 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.014065 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.010782 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.016791 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.014423 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019268 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.008258 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015093 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.012419 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.010597 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.028251 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.011750 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020139 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.014535 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.015557 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.011830 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011453 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019898 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.031641 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.031064 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | -0.008899 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.010782 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.016791 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.014423 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.019268 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.008258 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015093 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.012419 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.010597 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.015092 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026600 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.026861 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.030830 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.016484 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.024548 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.024342 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.011332 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008870 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.010372 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.015092 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026600 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.026861 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.030830 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.016791 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.016752 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022262 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009944 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.018393 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015912 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.028251 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.011750 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.020138 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014535 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.015557 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.011830 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.011453 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.016791 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.016752 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.022262 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009944 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.018393 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.015912 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013029 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.015352 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011050 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016484 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.024548 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024342 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.015092 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030770 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.032349 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.038171 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.014065 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.011332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195713 Printed all double excitations greater than 0.008237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6103 % Double Excitation Contribution : 4.3897 % ||T1||/||T2|| : 4.6669 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 | | -0.349545 | | 2 3 | 2 1 | 41 | | -0.563777 | | 3 2 | 1 1 | 25 | | -0.349544 | | 3 2 | 2 1 | 26 | | -0.563775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.012374 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.012374 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.008409 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.008531 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | 0.013856 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013611 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.008531 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013611 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.008409 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.013856 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.009507 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.010505 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.017060 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.020218 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.021670 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.012716 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.018426 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.019659 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.014530 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.010835 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.009544 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.025530 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011511 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.010958 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.028712 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.024227 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.031985 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.014537 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.024755 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.022218 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.012886 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | -0.013479 | | 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | -0.010352 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.012561 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | -0.012371 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.018313 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.012100 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.010397 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.009940 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.012716 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.018426 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.019659 | | 4 1 1 1 | 4 23 3 4 | 16 107 | 14576 | 0.008510 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.009711 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.012564 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011718 | | 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.011662 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.010958 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.028712 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.024227 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.031985 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.014538 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.024755 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.022218 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.009014 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.013092 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.016670 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.016376 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.010521 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.013736 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.015498 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.019405 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.012031 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.014397 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011718 | | 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.011662 | | 3 1 2 1 | 3 18 1 3 | 27 74 | 12805 | -0.009016 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.009014 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.013092 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.016670 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.016376 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.014530 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.010835 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013983 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.033222 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.030217 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.038779 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.018069 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.031425 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.028873 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.018313 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.012100 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.010397 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.009940 | | 2 1 3 1 | 7 11 1 3 | 46 67 | 12446 | 0.008510 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.009711 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.012564 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013983 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.033222 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.030217 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.038779 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.018069 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.031425 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.028873 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.009507 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.010521 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.013736 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.015498 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.010505 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.017060 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.020218 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.021670 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.009544 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.025531 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011511 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.019405 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.012031 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.014398 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.012561 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | -0.012371 | | 3 2 2 2 | 12 1 1 1 | 36 113 | 14920 | -0.009016 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.012886 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | -0.013479 | | 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | -0.010352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.008381 ******************************************************************************* -------------------------- 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 0.3887712439 10.5790036874 2 0.3935821811 10.7099159478 3 0.4726878886 12.8624917494 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.691676227585589 @@ 4 2 -106.686865290393499 @@ 4 3 -106.607759582833907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6361 % Double Excitation Contribution (+/-): 0.3228 % / 1.0411 % ||T1||/||T2|| : 8.5042 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 | | 0.577906 | | 2 3 | 2 1 | 41 | | -0.355899 | | 3 2 | 1 1 | 25 | | 0.577906 | | 3 2 | 2 1 | 26 | | -0.355899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006340 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006340 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006955 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007064 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007064 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006955 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.005102 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005250 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006413 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007545 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005440 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.007333 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015012 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015834 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.018748 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009791 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015624 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015328 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006448 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007631 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007064 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.007006 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006342 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009691 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006454 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007887 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.005423 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006578 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.005236 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011932 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.013911 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.005180 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.005791 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008685 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009924 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.005817 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007135 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006235 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007649 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.005237 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.005830 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.004777 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.005645 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009791 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015624 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015328 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007411 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007064 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.007006 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009691 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007887 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006578 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.005236 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.005856 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007411 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012165 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.010113 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012862 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011681 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014863 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006845 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008052 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009772 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011986 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009893 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011907 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.005385 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006120 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005102 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005856 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012165 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012862 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014863 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008763 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.008941 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011791 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005406 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009969 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008701 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011932 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013911 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.005180 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.005791 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008685 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.009924 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.005817 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007135 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006235 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007649 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.005237 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.005830 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.004777 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.005645 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008763 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008941 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011791 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005406 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009969 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008701 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005250 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006413 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.007545 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005440 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008052 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011986 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011907 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.007333 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015012 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015834 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018748 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006448 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007631 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.005385 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006120 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.010113 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006845 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009772 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006454 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011681 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006342 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009893 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.005423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.004671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5634 % Double Excitation Contribution (+/-): 0.3370 % / 1.0995 % ||T1||/||T2|| : 8.2831 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 | | 0.594501 | | 2 3 | 2 1 | 41 | | -0.338836 | | 3 2 | 1 1 | 25 | | -0.594502 | | 3 2 | 2 1 | 26 | | 0.338837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006546 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006546 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007192 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007192 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007192 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007192 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005252 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005408 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006607 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007763 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005589 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.008852 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.016227 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.016586 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019542 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010120 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016140 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015815 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006035 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007186 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007003 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.006741 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006476 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009397 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006523 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007427 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.005334 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.006127 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.005374 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012250 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014291 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.005318 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.005946 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008907 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010186 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.005991 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007347 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006414 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007865 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.005375 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.005983 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.004895 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.005792 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010120 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016140 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015815 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007971 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007003 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.006741 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009397 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007427 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006127 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.005374 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.006131 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.007971 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012653 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.010722 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.013315 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012348 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015311 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007258 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008282 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010258 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012263 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010337 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012197 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005077 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005792 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005252 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006131 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012653 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.013315 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.015311 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005915 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009863 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.009075 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011740 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005215 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009643 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008339 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.012250 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.014291 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.005318 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.005946 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008907 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010186 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005991 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007347 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006414 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007865 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005375 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.005983 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.004895 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.005792 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.005915 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009863 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.009075 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011740 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005215 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009643 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008339 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005408 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006607 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.007763 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005589 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008282 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012263 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012197 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008852 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016227 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.016586 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.019542 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006035 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007186 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.005077 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005792 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.010722 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007258 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010258 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006523 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012348 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006476 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010337 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.005334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.004794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5701 % Double Excitation Contribution (+/-): 0.3572 % / 1.0727 % ||T1||/||T2|| : 8.3027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.381576 | | 2 3 | 2 1 | 41 | | 0.553253 | | 3 2 | 1 1 | 25 | | 0.381577 | | 3 2 | 2 1 | 26 | | 0.553255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006054 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006054 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006615 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006804 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006804 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006615 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.005176 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.004896 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010736 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.010994 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.012380 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006912 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010149 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.010680 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.007128 | | 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | 0.005304 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.004795 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010797 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.012606 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.004790 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.005608 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007442 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010701 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010072 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.011881 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009220 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.014443 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.006142 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007109 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.009645 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.011920 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008939 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.010873 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.005678 | | 4 1 1 1 | 6 18 2 3 | 12 74 | (-) 12790 | -0.005295 | | 4 1 1 1 | 5 18 4 3 | 23 74 | (-) 12801 | -0.004813 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008575 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.009890 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.005707 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.006588 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.005590 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.005391 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006912 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010149 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010680 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.005039 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006120 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005082 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.005763 | | 4 1 1 1 | 2 24 1 4 | 2 108 | (+) 14616 | -0.004955 | | 4 1 1 1 | 2 24 1 4 | 2 108 | (-) 14616 | 0.005737 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012529 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007442 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010701 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011881 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.014443 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007109 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.011920 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.010873 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012529 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008907 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.007957 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.009062 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009422 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.009633 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.004991 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005725 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006227 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007647 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.007053 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008431 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008387 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.009540 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.005925 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.005661 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.007080 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005082 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.005763 | | 3 1 2 1 | 8 12 1 3 | 32 68 | (+) 12486 | -0.004955 | | 3 1 2 1 | 8 12 1 3 | 32 68 | (-) 12486 | 0.005737 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008907 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.009062 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.009633 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.007128 | | 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | 0.005304 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008477 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013547 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.014834 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.017972 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008873 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.015261 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.014172 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.008575 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.009890 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.005707 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006588 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.005590 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.005391 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.005039 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006120 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008477 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013547 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.014834 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.017972 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008873 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.015261 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.014172 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.005176 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005725 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007647 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008431 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.004896 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010736 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.010994 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012380 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.004795 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.010797 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012606 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.004790 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.005608 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008387 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009540 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.005925 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.005661 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.007080 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.007957 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.010072 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.004991 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.006142 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006227 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.009645 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.009422 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009220 | | 3 2 2 2 | 8 1 1 1 | 32 113 | (-) 14916 | -0.004813 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007053 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008939 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.005678 | | 2 2 3 2 | 12 1 1 1 | 51 113 | (-) 14935 | -0.005295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.004783 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 : -107.0804474714810510 Iter. 1: Coupled cluster CC3 energy : -107.0888870130312966 Iter. 2: Coupled cluster CC3 energy : -107.0884285855842535 Iter. 3: Coupled cluster CC3 energy : -107.0885270749828919 Iter. 4: Coupled cluster CC3 energy : -107.0885730507891083 Iter. 5: Coupled cluster CC3 energy : -107.0885773737769142 Iter. 6: Coupled cluster CC3 energy : -107.0885731981543785 Iter. 7: Coupled cluster CC3 energy : -107.0885741408033880 Iter. 8: Coupled cluster CC3 energy : -107.0885745944777625 Iter. 9: Coupled cluster CC3 energy : -107.0885743790644682 Iter. 10: Coupled cluster CC3 energy : -107.0885744440766700 Iter. 11: Coupled cluster CC3 energy : -107.0885744482378641 CC3 energy converged to within 0.10D-07 is -107.088574448238 Final 2-norm of the CC vector function: 8.13736762D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7701643714 Total RSTAR energy: -107.0804474715 Total CC3 energy: -107.0885744482 +--------------------------------------------+ ! 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= 0.404665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2650582291 7.2126013103 2 0.3500330918 9.5248849473 3 0.4025597189 10.9542071782 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.823516219127484 @@ 1 2 -106.738541356432250 @@ 1 3 -106.686014729345629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7471 % Double Excitation Contribution : 8.2529 % ||T1||/||T2|| : 3.3342 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 | | 0.795935 | | 1 1 | 2 4 | 86 | | -0.308947 | | 1 1 | 3 4 | 87 | | 0.344682 | | 1 1 | 4 4 | 88 | | 0.220014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.075544 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063274 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.068029 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063274 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.068029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191569 Printed all double excitations greater than 0.057456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1581 % Double Excitation Contribution : 7.8419 % ||T1||/||T2|| : 3.4281 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 | | 0.241635 | | 1 1 | 2 4 | 86 | | 0.805392 | | 1 1 | 3 4 | 87 | | 0.331370 | | 1 1 | 4 4 | 88 | | -0.222139 | | 1 1 | 6 4 | 90 | | -0.208951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.087468 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.058147 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.059508 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.059879 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.058147 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.059508 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.059879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.191998 Printed all double excitations greater than 0.056007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9937 % Double Excitation Contribution : 8.0063 % ||T1||/||T2|| : 3.3897 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 | | 0.460509 | | 1 1 | 3 4 | 87 | | -0.766532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.071446 | | 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.058065 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.063001 | | 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.058076 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.063004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9052 Printed all single excitations greater than 0.191827 Printed all double excitations greater than 0.056591 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= 0.402560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265062 7.212714 2 0.350036 9.524960 3 0.402563 10.954299 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.686011366989206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7531 % Double Excitation Contribution : 8.2469 % ||T1||/||T2|| : 3.3355 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 | | 0.795958 | | 1 1 | 2 4 | 86 | | -0.308973 | | 1 1 | 3 4 | 87 | | 0.344692 | | 1 1 | 4 4 | 88 | | 0.220016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.075506 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063234 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.068000 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063234 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.068000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191576 Printed all double excitations greater than 0.057435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1634 % Double Excitation Contribution : 7.8366 % ||T1||/||T2|| : 3.4294 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 | | 0.241657 | | 1 1 | 2 4 | 86 | | 0.805416 | | 1 1 | 3 4 | 87 | | 0.331381 | | 1 1 | 4 4 | 88 | | -0.222137 | | 1 1 | 6 4 | 90 | | -0.208947 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.087427 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.058113 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.059479 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.059856 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.058113 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.059480 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.059856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9995 % Double Excitation Contribution : 8.0005 % ||T1||/||T2|| : 3.3910 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 | | 0.460533 | | 1 1 | 3 4 | 87 | | -0.766554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.071411 | | 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.058032 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.062977 | | 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.058044 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.062980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9052 Printed all single excitations greater than 0.191833 Printed all double excitations greater than 0.056570 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= 0.350036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265117 7.214198 2 0.350062 9.525666 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.738512648292811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8998 % Double Excitation Contribution : 8.1002 % ||T1||/||T2|| : 3.3683 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 | | 0.796537 | | 1 1 | 2 4 | 86 | | -0.309471 | | 1 1 | 3 4 | 87 | | 0.344764 | | 1 1 | 4 4 | 88 | | 0.220345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.074503 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.062155 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.067257 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.062155 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.067257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191729 Printed all double excitations greater than 0.056922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2919 % Double Excitation Contribution : 7.7081 % ||T1||/||T2|| : 3.4602 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 | | 0.242170 | | 1 1 | 2 4 | 86 | | 0.805906 | | 1 1 | 3 4 | 87 | | 0.331693 | | 1 1 | 4 4 | 88 | | -0.222151 | | 1 1 | 6 4 | 90 | | -0.209034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.086408 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.057162 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.058760 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.059218 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.057162 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.058760 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.059218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192137 Printed all double excitations greater than 0.055527 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265192 7.216232 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.823382797698869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1124 % Double Excitation Contribution : 7.8876 % ||T1||/||T2|| : 3.4173 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 | | 0.797371 | | 1 1 | 2 4 | 86 | | -0.309957 | | 1 1 | 3 4 | 87 | | 0.344991 | | 1 1 | 4 4 | 88 | | 0.220936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.073027 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.060584 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.066157 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.060584 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.066157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191950 Printed all double excitations greater than 0.056170 -------------------------- 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= 0.381727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2626475635 7.1470037631 2 0.3459369724 9.4134238672 3 0.3837744314 10.4430335028 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.825926884706590 @@ 1 2 -106.742637475883100 @@ 1 3 -106.704800016838362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9432 % Double Excitation Contribution (+/-): 1.0073 % / 2.0495 % ||T1||/||T2|| : 5.6315 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 | | 0.808312 | | 1 1 | 2 4 | 86 | | -0.333120 | | 1 1 | 3 4 | 87 | | 0.351282 | | 1 1 | 4 4 | 88 | | 0.235542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.036487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0901 % Double Excitation Contribution (+/-): 0.9843 % / 1.9256 % ||T1||/||T2|| : 5.7763 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 | | 0.259845 | | 1 1 | 2 4 | 86 | | 0.803108 | | 1 1 | 3 4 | 87 | | 0.351881 | | 1 1 | 4 4 | 88 | | -0.226598 | | 1 1 | 6 4 | 90 | | -0.261376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.034640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8522 % Double Excitation Contribution (+/-): 0.8735 % / 1.2743 % ||T1||/||T2|| : 6.7498 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 | | 0.549780 | | 2 2 | 2 1 | 114 | | -0.371110 | | 3 3 | 1 1 | 128 | | 0.549849 | | 3 3 | 2 1 | 129 | | -0.371153 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006288 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006888 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.007653 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.007948 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.006694 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.007886 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.010324 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007063 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.019388 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.020824 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.011340 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.011619 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.007377 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.007349 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010829 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.011793 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.007321 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.007638 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006677 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007849 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007101 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008535 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.005995 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006288 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006889 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.007654 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.007949 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.006694 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.007887 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.010325 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007063 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.019391 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.020827 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.011341 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.011620 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.007378 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.007350 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010830 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011795 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.007322 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.007639 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006678 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007850 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007102 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008536 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.005996 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014180 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018683 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.021748 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010728 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.016810 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015686 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008608 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.011874 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006358 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.011440 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009655 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.019842 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023536 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012475 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.018256 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.016207 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.019374 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018247 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008022 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008958 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.011349 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.013165 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.010314 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.012263 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023538 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012479 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022343 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.012468 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007332 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015334 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009940 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.008255 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.009023 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006054 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007345 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.018258 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.016210 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.012469 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007333 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007121 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.019376 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.018250 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015335 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009942 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007906 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008023 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008959 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.011350 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.013167 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.008256 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.009024 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.010315 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.012264 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006054 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007346 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014181 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018685 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.021751 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010729 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.016812 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.015688 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008609 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.011875 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006359 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.011441 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009656 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006393 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007132 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007132 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006394 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007133 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197841 Printed all double excitations greater than 0.005862 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= 0.383774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262670 7.147627 2 0.345959 9.414014 3 0.383790 10.443445 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.704784882350452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9432 % Double Excitation Contribution (+/-): 1.0073 % / 2.0495 % ||T1||/||T2|| : 5.6315 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 | | 0.808308 | | 1 1 | 2 4 | 86 | | -0.333131 | | 1 1 | 3 4 | 87 | | 0.351277 | | 1 1 | 4 4 | 88 | | 0.235545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.036487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0901 % Double Excitation Contribution (+/-): 0.9843 % / 1.9256 % ||T1||/||T2|| : 5.7763 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 | | 0.259859 | | 1 1 | 2 4 | 86 | | 0.803101 | | 1 1 | 3 4 | 87 | | 0.351888 | | 1 1 | 4 4 | 88 | | -0.226593 | | 1 1 | 6 4 | 90 | | -0.261374 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.034639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8522 % Double Excitation Contribution (+/-): 0.8735 % / 1.2743 % ||T1||/||T2|| : 6.7498 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 | | 0.549779 | | 2 2 | 2 1 | 114 | | -0.371110 | | 3 3 | 1 1 | 128 | | 0.549848 | | 3 3 | 2 1 | 129 | | -0.371153 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006288 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006888 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.007653 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.007948 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.006694 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.007886 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.010324 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007063 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.019388 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.020824 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.011340 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.011619 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.007377 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.007349 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010829 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.011793 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.007321 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.007638 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006677 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007849 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007101 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008535 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.005995 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006288 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006889 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.007654 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.007949 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.006695 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.007887 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.010325 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007064 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.019391 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.020827 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.011341 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.011620 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.007378 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.007350 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010830 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011795 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.007322 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.007639 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006678 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007850 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007102 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008536 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.005996 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014180 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018683 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.021748 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010728 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.016810 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015686 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008608 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.011874 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006358 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.011440 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009655 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.019842 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023536 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012475 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.018256 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.016207 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.019374 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018247 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008022 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008958 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.011349 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.013165 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.010314 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.012263 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023538 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012479 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022343 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.012468 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007332 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015334 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009940 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.008255 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.009023 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006054 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007345 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.018258 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.016210 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.012469 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007333 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007121 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.019376 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.018250 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015335 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009942 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007906 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008023 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008959 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.011350 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.013167 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.008256 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.009024 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.010315 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.012264 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006054 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007346 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014181 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018685 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.021751 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010729 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.016812 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.015688 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008609 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.011875 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006359 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.011441 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009656 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006393 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007132 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007132 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006394 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007133 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197841 Printed all double excitations greater than 0.005862 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= 0.345959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262657 7.147262 2 0.345931 9.413275 Converged root to diff. 0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.742642950313240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9839 % Double Excitation Contribution (+/-): 0.9911 % / 2.0250 % ||T1||/||T2|| : 5.6705 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 | | 0.808426 | | 1 1 | 2 4 | 86 | | -0.333402 | | 1 1 | 3 4 | 87 | | 0.351235 | | 1 1 | 4 4 | 88 | | 0.235635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.036147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1270 % Double Excitation Contribution (+/-): 0.9693 % / 1.9037 % ||T1||/||T2|| : 5.8143 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 | | 0.260218 | | 1 1 | 2 4 | 86 | | 0.803144 | | 1 1 | 3 4 | 87 | | 0.352070 | | 1 1 | 4 4 | 88 | | -0.226517 | | 1 1 | 6 4 | 90 | | -0.261394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.034361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.033900 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262689 7.148143 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.825885021377459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0704 % Double Excitation Contribution (+/-): 0.9566 % / 1.9729 % ||T1||/||T2|| : 5.7563 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 | | 0.808682 | | 1 1 | 2 4 | 86 | | -0.333665 | | 1 1 | 3 4 | 87 | | 0.351345 | | 1 1 | 4 4 | 88 | | 0.235923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.035424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034232 ******************************************************************************* -------------------------- 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= 0.404887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3215363975 8.7494504489 2 0.3392424596 9.2312569091 3 0.4055258586 11.0349199442 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.767038050774843 @@ 2 2 -106.749331988615708 @@ 2 3 -106.683048589683054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4817 % Double Excitation Contribution : 7.5183 % ||T1||/||T2|| : 3.5073 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 | | 0.800353 | | 1 2 | 2 1 | 62 | | -0.322161 | | 1 2 | 3 1 | 63 | | 0.329470 | | 1 2 | 4 1 | 64 | | 0.227059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.060174 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.058977 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063724 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068453 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.061398 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192335 Printed all double excitations greater than 0.054839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2214 % Double Excitation Contribution : 7.7786 % ||T1||/||T2|| : 3.4432 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 | | 0.809445 | | 2 1 | 2 4 | 47 | | -0.466641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063507 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.059519 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.065533 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061707 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.058514 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.064410 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.076989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.192064 Printed all double excitations greater than 0.055780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9278 % Double Excitation Contribution : 7.0722 % ||T1||/||T2|| : 3.6249 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 | | 0.260654 | | 1 2 | 2 1 | 62 | | 0.803521 | | 1 2 | 3 1 | 63 | | 0.333582 | | 1 2 | 4 1 | 64 | | -0.222235 | | 1 2 | 6 1 | 66 | | -0.215068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.066532 | | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.061603 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.065612 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.066577 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.053821 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.055580 | | 2 1 1 1 | 6 10 4 4 | 51 94 | 8793 | -0.055015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192798 Printed all double excitations greater than 0.053187 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= 0.405526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321538 8.749481 2 0.339244 9.231293 3 0.405527 11.034961 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.683047089666559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4817 % Double Excitation Contribution : 7.5183 % ||T1||/||T2|| : 3.5073 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 | | 0.800354 | | 1 2 | 2 1 | 62 | | -0.322161 | | 1 2 | 3 1 | 63 | | 0.329470 | | 1 2 | 4 1 | 64 | | 0.227059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.060174 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.058977 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063724 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068453 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.061398 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192335 Printed all double excitations greater than 0.054839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2214 % Double Excitation Contribution : 7.7786 % ||T1||/||T2|| : 3.4432 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 | | 0.809445 | | 2 1 | 2 4 | 47 | | -0.466641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063507 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.059519 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.065533 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061707 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.058514 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.064410 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.076989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.192064 Printed all double excitations greater than 0.055780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9278 % Double Excitation Contribution : 7.0722 % ||T1||/||T2|| : 3.6249 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 | | 0.260654 | | 1 2 | 2 1 | 62 | | 0.803520 | | 1 2 | 3 1 | 63 | | 0.333582 | | 1 2 | 4 1 | 64 | | -0.222235 | | 1 2 | 6 1 | 66 | | -0.215068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.066532 | | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.061603 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.065612 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.066577 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.053821 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.055580 | | 2 1 1 1 | 6 10 4 4 | 51 94 | 8793 | -0.055015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192798 Printed all double excitations greater than 0.053187 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= 0.339244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321521 8.749025 2 0.339274 9.232127 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.749300018667014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6111 % Double Excitation Contribution : 7.3889 % ||T1||/||T2|| : 3.5403 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 | | 0.800953 | | 1 2 | 2 1 | 62 | | -0.322354 | | 1 2 | 3 1 | 63 | | 0.329659 | | 1 2 | 4 1 | 64 | | 0.227166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.059153 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.057964 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063026 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.067551 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.060733 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192469 Printed all double excitations greater than 0.054365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3748 % Double Excitation Contribution : 7.6252 % ||T1||/||T2|| : 3.4806 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 | | 0.810185 | | 2 1 | 2 4 | 47 | | -0.466906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062330 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.058652 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.064713 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060488 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.057629 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063574 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.075838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.192224 Printed all double excitations greater than 0.055227 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321517 8.748932 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.767057099671447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6442 % Double Excitation Contribution : 7.3558 % ||T1||/||T2|| : 3.5489 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 | | 0.801086 | | 1 2 | 2 1 | 62 | | -0.322428 | | 1 2 | 3 1 | 63 | | 0.329710 | | 1 2 | 4 1 | 64 | | 0.227226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.058893 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.057705 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.062845 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.067322 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.060559 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192504 Printed all double excitations greater than 0.054243 ******************************************************************************* -------------------------- 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= 0.402070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3185137797 8.6672008354 2 0.3374558019 9.1826394802 3 0.4030378179 10.9672169140 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.770060668545071 @@ 2 2 -106.751118646308569 @@ 2 3 -106.685536630340479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4708 % Double Excitation Contribution (+/-): 0.6938 % / 1.8354 % ||T1||/||T2|| : 6.2079 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 | | 0.806717 | | 1 2 | 2 1 | 62 | | -0.346392 | | 1 2 | 3 1 | 63 | | 0.332833 | | 1 2 | 4 1 | 64 | | 0.255334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.032259 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.031853 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1594 % Double Excitation Contribution (+/-): 0.8779 % / 1.9627 % ||T1||/||T2|| : 5.8484 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 | | 0.818834 | | 2 1 | 2 4 | 47 | | -0.490755 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.038892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197139 Printed all double excitations greater than 0.033708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4887 % Double Excitation Contribution (+/-): 0.7161 % / 1.7953 % ||T1||/||T2|| : 6.2305 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 | | 0.300531 | | 1 2 | 2 1 | 62 | | 0.798879 | | 1 2 | 3 1 | 63 | | 0.341493 | | 1 2 | 4 1 | 64 | | -0.244860 | | 1 2 | 6 1 | 66 | | -0.238972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | (-) 8752 | 0.032429 | | 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | 0.032909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031694 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= 0.403038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318522 8.667430 2 0.337450 9.182494 3 0.403046 10.967440 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.685528428488965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4708 % Double Excitation Contribution (+/-): 0.6938 % / 1.8354 % ||T1||/||T2|| : 6.2079 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 | | 0.806718 | | 1 2 | 2 1 | 62 | | -0.346398 | | 1 2 | 3 1 | 63 | | 0.332831 | | 1 2 | 4 1 | 64 | | 0.255335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.032259 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.031853 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1583 % Double Excitation Contribution (+/-): 0.8783 % / 1.9633 % ||T1||/||T2|| : 5.8473 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 | | 0.818825 | | 2 1 | 2 4 | 47 | | -0.490754 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.038900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197138 Printed all double excitations greater than 0.033714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4886 % Double Excitation Contribution (+/-): 0.7161 % / 1.7953 % ||T1||/||T2|| : 6.2305 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 | | 0.300537 | | 1 2 | 2 1 | 62 | | 0.798876 | | 1 2 | 3 1 | 63 | | 0.341496 | | 1 2 | 4 1 | 64 | | -0.244858 | | 1 2 | 6 1 | 66 | | -0.238971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | (-) 8752 | 0.032429 | | 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | 0.032908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031694 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= 0.337450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318460 8.665726 2 0.337455 9.182621 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.751119309853777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5197 % Double Excitation Contribution (+/-): 0.6775 % / 1.8028 % ||T1||/||T2|| : 6.2704 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 | | 0.806972 | | 1 2 | 2 1 | 62 | | -0.346504 | | 1 2 | 3 1 | 63 | | 0.332873 | | 1 2 | 4 1 | 64 | | 0.255406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.031909 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2208 % Double Excitation Contribution (+/-): 0.8565 % / 1.9227 % ||T1||/||T2|| : 5.9145 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 | | 0.819218 | | 2 1 | 2 4 | 47 | | -0.490803 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.038304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197201 Printed all double excitations greater than 0.033342 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318447 8.665383 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.770127485196468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5333 % Double Excitation Contribution (+/-): 0.6731 % / 1.7936 % ||T1||/||T2|| : 6.2881 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 | | 0.806998 | | 1 2 | 2 1 | 62 | | -0.346569 | | 1 2 | 3 1 | 63 | | 0.332879 | | 1 2 | 4 1 | 64 | | 0.255475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.031809 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031411 ******************************************************************************* -------------------------- 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= 0.404887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3215363975 8.7494504489 2 0.3392424596 9.2312569091 3 0.4055258586 11.0349199442 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.767038050774858 @@ 3 2 -106.749331988615708 @@ 3 3 -106.683048589683068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4817 % Double Excitation Contribution : 7.5183 % ||T1||/||T2|| : 3.5073 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 | | 0.800353 | | 1 3 | 2 1 | 68 | | -0.322161 | | 1 3 | 3 1 | 69 | | 0.329470 | | 1 3 | 4 1 | 70 | | 0.227059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068453 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.061398 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075866 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.060174 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.058977 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192335 Printed all double excitations greater than 0.054839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2214 % Double Excitation Contribution : 7.7786 % ||T1||/||T2|| : 3.4432 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 | | 0.809445 | | 3 1 | 2 4 | 47 | | -0.466641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061707 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.058514 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.064410 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063507 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.059519 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.065533 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.076989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.192064 Printed all double excitations greater than 0.055780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9278 % Double Excitation Contribution : 7.0722 % ||T1||/||T2|| : 3.6249 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 | | 0.260654 | | 1 3 | 2 1 | 68 | | 0.803521 | | 1 3 | 3 1 | 69 | | 0.333582 | | 1 3 | 4 1 | 70 | | -0.222235 | | 1 3 | 6 1 | 72 | | -0.215068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.066532 | | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.053821 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.055580 | | 3 1 1 1 | 12 19 3 4 | 42 103 | 9630 | -0.055015 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.061603 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.065612 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.066577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192798 Printed all double excitations greater than 0.053187 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= 0.405526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321538 8.749481 2 0.339244 9.231293 3 0.405527 11.034961 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.683047089666573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4817 % Double Excitation Contribution : 7.5183 % ||T1||/||T2|| : 3.5073 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 | | 0.800354 | | 1 3 | 2 1 | 68 | | -0.322161 | | 1 3 | 3 1 | 69 | | 0.329470 | | 1 3 | 4 1 | 70 | | 0.227059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068453 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.061398 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075866 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.060174 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.058977 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192335 Printed all double excitations greater than 0.054839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2214 % Double Excitation Contribution : 7.7786 % ||T1||/||T2|| : 3.4432 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 | | 0.809445 | | 3 1 | 2 4 | 47 | | -0.466641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061707 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.058514 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.064410 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063507 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.059519 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.065533 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.076989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.192064 Printed all double excitations greater than 0.055780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9278 % Double Excitation Contribution : 7.0722 % ||T1||/||T2|| : 3.6249 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 | | 0.260654 | | 1 3 | 2 1 | 68 | | 0.803520 | | 1 3 | 3 1 | 69 | | 0.333582 | | 1 3 | 4 1 | 70 | | -0.222235 | | 1 3 | 6 1 | 72 | | -0.215068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.066532 | | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.053821 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.055580 | | 3 1 1 1 | 12 19 3 4 | 42 103 | 9630 | -0.055015 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.061603 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.065612 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.066577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192798 Printed all double excitations greater than 0.053187 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= 0.339244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321521 8.749025 2 0.339274 9.232127 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.749300018667014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6111 % Double Excitation Contribution : 7.3889 % ||T1||/||T2|| : 3.5403 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 | | 0.800953 | | 1 3 | 2 1 | 68 | | -0.322354 | | 1 3 | 3 1 | 69 | | 0.329659 | | 1 3 | 4 1 | 70 | | 0.227166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.067551 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.060733 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075239 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.059153 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.057964 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192469 Printed all double excitations greater than 0.054365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3748 % Double Excitation Contribution : 7.6252 % ||T1||/||T2|| : 3.4806 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 | | 0.810185 | | 3 1 | 2 4 | 47 | | -0.466906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060488 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.057629 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063574 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062330 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.058652 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.064713 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.075838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.192224 Printed all double excitations greater than 0.055227 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321517 8.748932 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.767057099671462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6442 % Double Excitation Contribution : 7.3558 % ||T1||/||T2|| : 3.5489 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 | | 0.801086 | | 1 3 | 2 1 | 68 | | -0.322428 | | 1 3 | 3 1 | 69 | | 0.329710 | | 1 3 | 4 1 | 70 | | 0.227226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.067322 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.060559 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075075 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.058893 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.057705 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.062845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192504 Printed all double excitations greater than 0.054243 ******************************************************************************* -------------------------- 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= 0.402070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3185137797 8.6672008354 2 0.3374558019 9.1826394802 3 0.4030378179 10.9672169140 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.770060668545085 @@ 3 2 -106.751118646308569 @@ 3 3 -106.685536630340494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4708 % Double Excitation Contribution (+/-): 0.6938 % / 1.8354 % ||T1||/||T2|| : 6.2079 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 | | 0.806717 | | 1 3 | 2 1 | 68 | | -0.346392 | | 1 3 | 3 1 | 69 | | 0.332833 | | 1 3 | 4 1 | 70 | | 0.255334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.031853 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036311 | | 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.032259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1594 % Double Excitation Contribution (+/-): 0.8779 % / 1.9627 % ||T1||/||T2|| : 5.8484 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 | | 0.818834 | | 3 1 | 2 4 | 47 | | -0.490755 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.038892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197139 Printed all double excitations greater than 0.033708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4887 % Double Excitation Contribution (+/-): 0.7161 % / 1.7953 % ||T1||/||T2|| : 6.2305 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 | | 0.300531 | | 1 3 | 2 1 | 68 | | 0.798879 | | 1 3 | 3 1 | 69 | | 0.341493 | | 1 3 | 4 1 | 70 | | -0.244860 | | 1 3 | 6 1 | 72 | | -0.238972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | (-) 9604 | 0.032429 | | 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | 0.032909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031694 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= 0.403038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318522 8.667430 2 0.337450 9.182494 3 0.403046 10.967440 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.685528428488979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4708 % Double Excitation Contribution (+/-): 0.6938 % / 1.8354 % ||T1||/||T2|| : 6.2079 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 | | 0.806718 | | 1 3 | 2 1 | 68 | | -0.346398 | | 1 3 | 3 1 | 69 | | 0.332831 | | 1 3 | 4 1 | 70 | | 0.255335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.031853 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036311 | | 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.032259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1583 % Double Excitation Contribution (+/-): 0.8783 % / 1.9633 % ||T1||/||T2|| : 5.8473 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 | | 0.818825 | | 3 1 | 2 4 | 47 | | -0.490754 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.038900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197138 Printed all double excitations greater than 0.033714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4886 % Double Excitation Contribution (+/-): 0.7161 % / 1.7953 % ||T1||/||T2|| : 6.2305 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 | | 0.300537 | | 1 3 | 2 1 | 68 | | 0.798876 | | 1 3 | 3 1 | 69 | | 0.341496 | | 1 3 | 4 1 | 70 | | -0.244858 | | 1 3 | 6 1 | 72 | | -0.238971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | (-) 9604 | 0.032429 | | 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | 0.032908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031694 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= 0.337450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318460 8.665726 2 0.337455 9.182621 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.751119309853777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5197 % Double Excitation Contribution (+/-): 0.6775 % / 1.8028 % ||T1||/||T2|| : 6.2704 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 | | 0.806972 | | 1 3 | 2 1 | 68 | | -0.346504 | | 1 3 | 3 1 | 69 | | 0.332873 | | 1 3 | 4 1 | 70 | | 0.255406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035992 | | 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.031909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2208 % Double Excitation Contribution (+/-): 0.8565 % / 1.9227 % ||T1||/||T2|| : 5.9145 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 | | 0.819218 | | 3 1 | 2 4 | 47 | | -0.490803 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.038304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197201 Printed all double excitations greater than 0.033342 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318447 8.665383 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.770127485196468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5333 % Double Excitation Contribution (+/-): 0.6731 % / 1.7936 % ||T1||/||T2|| : 6.2881 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 | | 0.806998 | | 1 3 | 2 1 | 68 | | -0.346569 | | 1 3 | 3 1 | 69 | | 0.332879 | | 1 3 | 4 1 | 70 | | 0.255475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035899 | | 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.031809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031411 ******************************************************************************* -------------------------- 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= 0.475411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3933310736 10.7030829645 2 0.3948493671 10.7443978336 3 0.4757296800 12.9452631030 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.695243374673041 @@ 4 2 -106.693725081124299 @@ 4 3 -106.612844768222644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7701 % Double Excitation Contribution : 7.2299 % ||T1||/||T2|| : 3.5821 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 | | 0.575745 | | 2 3 | 2 1 | 41 | | -0.330884 | | 3 2 | 1 1 | 25 | | 0.575745 | | 3 2 | 2 1 | 26 | | -0.330884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013488 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013488 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014989 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014853 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014853 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014989 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011026 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012360 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015004 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016291 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011185 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.026158 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046816 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.045167 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050892 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022747 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035794 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.032950 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.022140 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.015751 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025094 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.020744 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026364 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017659 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013251 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.015459 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020616 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.045623 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016276 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025206 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016812 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018086 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012664 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011363 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022747 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035794 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032950 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015751 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025094 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020744 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026364 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017659 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013251 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.015459 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.020616 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.024865 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042551 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.040048 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043747 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019651 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.028621 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.026128 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014133 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011026 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012360 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024865 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042551 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.040048 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043747 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.015505 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026844 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023780 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029717 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011438 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021266 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.017156 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.045623 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016276 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.025206 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016812 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018086 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.012664 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.011363 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.015505 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026844 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.023780 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029717 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011438 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021266 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.017156 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015004 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016291 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011185 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019651 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028621 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026128 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.026158 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046816 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.045167 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050892 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.022140 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192634 Printed all double excitations greater than 0.010755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9568 % Double Excitation Contribution : 7.0432 % ||T1||/||T2|| : 3.6329 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 | | 0.578244 | | 2 3 | 2 1 | 41 | | -0.328332 | | 3 2 | 1 1 | 25 | | -0.578244 | | 3 2 | 2 1 | 26 | | 0.328332 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013557 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013557 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015080 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015080 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015080 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015080 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011014 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012399 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015031 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016350 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011213 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.024843 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046068 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.044956 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050697 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.022761 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035776 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.032986 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.021913 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.015354 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.024502 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.020461 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025983 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017631 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.013289 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.015536 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020707 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.045827 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016320 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025302 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016877 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018161 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012704 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011404 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022761 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035776 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032986 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015354 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024502 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020461 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025983 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017631 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013289 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.015536 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.020707 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.024843 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.042599 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.040173 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043910 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.019744 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.028783 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.026295 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014001 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011014 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012399 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024843 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042599 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.040173 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043910 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011884 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.024502 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.022591 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028681 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011134 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020793 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.016809 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.045827 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.016320 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.025302 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016877 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018161 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012704 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.011404 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.011884 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.024502 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.022591 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028681 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011134 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.020793 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.016809 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015031 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016350 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011213 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019744 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028783 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026295 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024843 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046068 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044956 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050697 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.021913 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192828 Printed all double excitations greater than 0.010616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8042 % Double Excitation Contribution : 7.1958 % ||T1||/||T2|| : 3.5912 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 | | -0.342388 | | 2 3 | 2 1 | 41 | | -0.550842 | | 3 2 | 1 1 | 25 | | -0.342387 | | 3 2 | 2 1 | 26 | | -0.550841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.012857 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.012857 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | 0.014398 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014111 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014111 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.014398 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.012188 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.016155 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.027339 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.028626 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.029651 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.014711 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.020801 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.020904 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.015332 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.010958 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.014096 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.017809 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.039861 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.015463 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.019275 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.042110 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.035015 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.043248 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.016994 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.028612 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.023619 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015031 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | -0.015767 | | 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | -0.011353 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015517 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | -0.014856 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013731 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.030362 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.015312 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012277 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011637 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.014711 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.020801 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.020904 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011383 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014247 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.012537 | | 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.011695 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.019275 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.042110 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.035015 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.043248 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.016994 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.028612 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.023619 | | 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | -0.011488 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.013045 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.012188 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013731 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.015453 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.023739 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.025750 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.024601 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.012825 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.016090 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.016808 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.023907 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.013580 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016551 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.012537 | | 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.011695 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.015453 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.023739 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.025750 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.024601 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.015332 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.010958 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.022290 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.045168 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.040599 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.049339 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.020238 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.035027 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.030241 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.014925 | | 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | -0.011488 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.013045 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.030362 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.015312 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012277 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011637 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011383 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014247 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.022290 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.045168 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.040599 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.049339 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.020238 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.035027 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.030241 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.012825 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.016090 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.016808 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.016155 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.027339 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.028626 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.029651 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.014096 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.017809 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.039862 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.015463 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.023907 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.013580 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016551 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015517 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | -0.014856 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015031 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | -0.015767 | | 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | -0.011353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192670 Printed all double excitations greater than 0.010730 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= 0.475730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393332 10.703098 2 0.394850 10.744414 3 0.475730 12.945281 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 -106.612844098701459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7701 % Double Excitation Contribution : 7.2299 % ||T1||/||T2|| : 3.5821 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 | | 0.575745 | | 2 3 | 2 1 | 41 | | -0.330885 | | 3 2 | 1 1 | 25 | | 0.575745 | | 3 2 | 2 1 | 26 | | -0.330885 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013488 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013488 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014989 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014853 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014853 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014989 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011026 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012360 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015004 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016291 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011185 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.026158 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046816 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.045167 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050892 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022747 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035794 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.032950 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.022140 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.015751 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025094 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.020744 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026365 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017659 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013252 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.015459 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020616 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.045623 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016276 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025206 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016812 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018086 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012664 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011363 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022747 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035794 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032950 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015751 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025094 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020744 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026365 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017659 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013252 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.015459 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.020616 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.024865 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042551 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.040048 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043747 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019651 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.028621 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.026128 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014133 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011026 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012360 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024865 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042551 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.040048 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043747 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.015505 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026844 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023780 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029717 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011438 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021266 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.017156 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.045623 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016276 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.025206 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016812 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018086 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.012664 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.011363 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.015505 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026844 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.023780 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029717 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011438 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021266 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.017156 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015004 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016291 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011185 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019651 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028621 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026128 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.026158 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046816 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.045167 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050892 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.022140 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192634 Printed all double excitations greater than 0.010755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9568 % Double Excitation Contribution : 7.0432 % ||T1||/||T2|| : 3.6329 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 | | 0.578244 | | 2 3 | 2 1 | 41 | | -0.328332 | | 3 2 | 1 1 | 25 | | -0.578244 | | 3 2 | 2 1 | 26 | | 0.328332 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013557 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013557 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015080 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015080 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015080 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015080 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011014 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012399 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015031 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016350 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011213 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.024843 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046068 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.044956 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050697 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.022761 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035776 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.032986 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.021913 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.015354 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.024502 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.020461 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025983 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017631 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.013289 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.015536 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020707 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.045827 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016320 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025302 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016877 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018161 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012704 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011404 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022761 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035776 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032986 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015354 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024502 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020461 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025983 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017631 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013289 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.015536 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.020707 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.024843 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.042599 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.040173 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043910 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.019744 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.028783 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.026295 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014001 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011014 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012399 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024843 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042599 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.040173 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043910 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011884 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.024502 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.022591 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028681 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011134 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020793 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.016809 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.045827 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.016320 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.025302 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016877 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018161 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012704 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.011404 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.011884 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.024502 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.022591 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028681 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011134 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.020793 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.016809 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015031 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016350 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011213 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019744 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028783 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026295 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024843 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046068 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044956 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050697 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.021913 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192828 Printed all double excitations greater than 0.010616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8042 % Double Excitation Contribution : 7.1958 % ||T1||/||T2|| : 3.5912 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 | | -0.342389 | | 2 3 | 2 1 | 41 | | -0.550841 | | 3 2 | 1 1 | 25 | | -0.342389 | | 3 2 | 2 1 | 26 | | -0.550840 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.012857 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.012857 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | 0.014398 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014111 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014111 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.014398 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.012188 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.016155 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.027339 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.028626 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.029651 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.014711 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.020801 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.020904 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.015332 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.010958 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.014096 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.017809 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.039861 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.015463 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.019275 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.042109 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.035015 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.043248 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.016994 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.028612 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.023619 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015031 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | -0.015767 | | 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | -0.011353 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015517 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | -0.014856 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013731 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.030362 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.015312 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012277 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011637 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.014711 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.020802 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.020904 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011383 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014247 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.012537 | | 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.011695 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.019275 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.042110 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.035015 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.043248 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.016994 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.028612 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.023619 | | 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | -0.011488 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.013045 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.012188 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013731 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.015453 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.023739 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.025750 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.024601 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.012825 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.016090 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.016808 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.023907 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.013580 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016551 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.012537 | | 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.011695 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.015453 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.023739 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.025750 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.024601 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.015332 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.010958 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.022290 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.045168 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.040599 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.049339 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.020238 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.035027 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.030241 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.014925 | | 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | -0.011488 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.013045 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.030362 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.015312 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012277 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011637 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011383 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014247 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.022290 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.045168 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.040599 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.049339 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.020238 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.035027 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.030241 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.012825 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.016090 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.016808 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.016155 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.027340 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.028626 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.029651 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.014096 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.017809 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.039861 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.015463 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.023907 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.013580 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016551 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015517 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | -0.014856 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015031 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | -0.015767 | | 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | -0.011353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192670 Printed all double excitations greater than 0.010730 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= 0.394850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393300 10.702240 2 0.394809 10.743303 Converged root to diff. 0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.693765329869166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9179 % Double Excitation Contribution : 7.0821 % ||T1||/||T2|| : 3.6222 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 | | 0.576310 | | 2 3 | 2 1 | 41 | | -0.331017 | | 3 2 | 1 1 | 25 | | 0.576310 | | 3 2 | 2 1 | 26 | | -0.331017 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013482 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013482 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014982 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014844 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014844 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014982 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010952 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012291 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014953 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016285 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011202 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.025683 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046059 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.044580 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050361 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022662 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035683 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.032933 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.021729 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.015553 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024748 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.020471 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026102 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017583 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013238 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.014885 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.019949 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.044688 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016102 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025027 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016748 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018019 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012668 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011394 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022662 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035683 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032933 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015553 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024748 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020471 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026102 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017583 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013238 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.014885 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.019949 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.024323 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.041705 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.039403 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043166 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019550 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.028499 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.026109 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014039 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010952 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012291 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024323 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041705 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.039403 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043166 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.015332 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026525 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023523 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029469 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011399 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021197 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.017141 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.044688 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016102 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.025027 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016748 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018019 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.012668 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.011394 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.015332 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026525 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.023523 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029469 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011399 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021197 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.017141 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014953 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016285 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011202 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019550 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028499 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026109 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.025683 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046059 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044580 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050361 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.021729 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192788 Printed all double excitations greater than 0.010645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1070 % Double Excitation Contribution : 6.8930 % ||T1||/||T2|| : 3.6752 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 | | 0.578804 | | 2 3 | 2 1 | 41 | | -0.328468 | | 3 2 | 1 1 | 25 | | -0.578804 | | 3 2 | 2 1 | 26 | | 0.328468 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013551 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013551 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015073 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015073 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015073 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015073 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010937 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012328 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014978 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016343 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011230 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.024287 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.045275 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.044358 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050160 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.022674 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035665 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.032968 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.021513 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.015144 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.024140 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.020184 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025712 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017556 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.013275 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.014960 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020039 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.044889 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016147 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025122 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016814 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018096 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012710 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011435 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022674 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035665 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032968 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015144 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024140 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020184 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025712 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017556 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013275 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.014960 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.020039 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.024287 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.041738 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.039517 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043323 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.019642 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.028665 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.026278 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013908 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010937 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012328 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024287 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041738 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.039517 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043323 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011608 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.024140 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.022328 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028427 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011094 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020720 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.016792 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.044889 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.016147 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.025122 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016814 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018096 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012710 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.011435 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.011608 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.024140 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.022328 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028427 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011094 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.020720 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.016792 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014978 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016343 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011230 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019642 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028665 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026278 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024287 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045275 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044358 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050160 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.021513 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.013908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192984 Printed all double excitations greater than 0.010502 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393297 10.702165 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.695277123303512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9179 % Double Excitation Contribution : 7.0821 % ||T1||/||T2|| : 3.6222 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 | | 0.576310 | | 2 3 | 2 1 | 41 | | -0.331017 | | 3 2 | 1 1 | 25 | | 0.576310 | | 3 2 | 2 1 | 26 | | -0.331017 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013482 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013482 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014982 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014844 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014844 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014982 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010952 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012291 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014953 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016285 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011202 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.025683 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046059 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.044580 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050361 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022662 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035683 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.032933 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.021729 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.015553 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024748 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.020471 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026102 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017583 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013238 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.014885 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.019949 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.044688 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016102 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025027 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016748 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018019 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012668 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011394 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022662 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035683 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032933 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015553 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024748 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020471 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026102 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017583 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013238 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.014885 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.019949 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.024323 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.041705 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.039403 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043166 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019550 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.028499 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.026109 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014039 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010952 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012291 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024323 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041705 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.039403 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043166 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.015332 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026525 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023523 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029469 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011399 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021197 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.017141 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.044688 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016102 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.025027 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016748 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018019 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.012668 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.011394 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.015332 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026525 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.023523 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029469 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011399 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021197 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.017141 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014953 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016285 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011202 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019550 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028499 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026109 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.025683 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046059 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044580 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050361 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.021729 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192788 Printed all double excitations greater than 0.010645 ******************************************************************************* -------------------------- 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= 0.472688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3901126686 10.6155057098 2 0.3944542448 10.7336460096 3 0.4733862065 12.8814939459 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.698461779661272 @@ 4 2 -106.694120203397134 @@ 4 3 -106.615188241694781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6311 % Double Excitation Contribution (+/-): 0.6128 % / 1.7561 % ||T1||/||T2|| : 6.4198 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 | | 0.575544 | | 2 3 | 2 1 | 41 | | -0.353501 | | 3 2 | 1 1 | 25 | | 0.575544 | | 3 2 | 2 1 | 26 | | -0.353501 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006729 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006729 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007383 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007492 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007492 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007383 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006474 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007470 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008127 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012264 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022797 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022281 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025190 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011327 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017859 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016468 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010569 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.011762 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011151 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006809 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010094 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009176 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013198 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007825 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009205 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007042 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007317 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007708 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009641 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010263 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.020707 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.022706 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007554 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008107 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011347 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012582 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006998 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008371 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007466 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009024 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006332 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011327 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017859 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016468 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012979 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011151 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010094 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013198 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009205 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007042 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.007317 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.007708 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.009641 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.010263 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010878 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012979 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020203 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016296 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019521 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017756 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021438 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008592 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009739 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011882 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014199 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010938 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013010 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006816 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007537 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010878 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020203 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019521 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021438 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006325 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012987 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012147 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015309 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011281 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009222 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.020707 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.022706 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007554 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008107 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011347 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.012582 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006998 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008371 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007466 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009024 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.006332 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006325 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012987 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012147 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015309 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011281 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009222 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006474 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007470 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008127 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009739 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014199 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013010 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012264 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022797 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.022281 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025190 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010569 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011762 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006816 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007537 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016296 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006809 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008592 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011882 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007825 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017756 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009176 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.006156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5147 % Double Excitation Contribution (+/-): 0.6471 % / 1.8382 % ||T1||/||T2|| : 6.2639 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 | | 0.590716 | | 2 3 | 2 1 | 41 | | -0.337945 | | 3 2 | 1 1 | 25 | | -0.590716 | | 3 2 | 2 1 | 26 | | 0.337945 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006933 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006933 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007613 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007613 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007613 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007613 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006333 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006670 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007689 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008349 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013367 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023961 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023163 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.026109 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011689 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.018408 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.016955 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010097 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011270 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010900 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006864 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009718 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009356 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012787 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007980 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008763 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.006605 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007545 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007941 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009943 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010583 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021334 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023396 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007775 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008335 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011652 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012925 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007207 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008618 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007679 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009276 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006492 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011689 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018408 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016955 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013860 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010900 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009718 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012787 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008763 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006605 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.007545 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.007941 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.009943 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.010583 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.011281 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013860 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020891 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.017196 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.020159 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018697 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.022054 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009095 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010014 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012470 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.014532 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011424 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.013314 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006512 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007217 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006333 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011281 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020891 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020159 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.022054 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007807 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013557 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012143 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015121 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010963 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008882 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.021334 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.023396 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007775 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008335 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011652 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012925 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007207 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008618 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007679 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009276 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006492 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007807 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013557 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012143 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015121 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010963 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008882 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006670 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007689 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008349 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010014 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014532 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013314 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013367 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023961 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023163 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.026109 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010097 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011270 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006512 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007217 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017196 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006864 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009095 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012470 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007980 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018697 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009356 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.006306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4665 % Double Excitation Contribution (+/-): 0.7203 % / 1.8132 % ||T1||/||T2|| : 6.2025 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 | | 0.374890 | | 2 3 | 2 1 | 41 | | 0.550184 | | 3 2 | 1 1 | 25 | | 0.374890 | | 3 2 | 2 1 | 26 | | 0.550184 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006399 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006399 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006984 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007188 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007188 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006984 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008419 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015837 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015631 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016633 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008012 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011470 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011386 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.007639 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.006838 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007113 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.008375 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008931 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.018024 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.019832 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006692 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007635 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.011555 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.017620 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.016024 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.017362 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.013403 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.020269 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007636 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008435 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.011612 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013983 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.009810 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.011754 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007199 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007052 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.007439 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015202 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.016525 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007488 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008385 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.006631 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008012 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011470 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011386 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007047 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.022562 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.011555 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.017620 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.017363 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.020269 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008435 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013983 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.011754 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.007052 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.007439 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007590 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.022562 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014629 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012719 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014077 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014784 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014170 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006998 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007494 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.008996 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.007713 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009179 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.010769 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011896 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.006787 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006683 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008255 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007590 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014629 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.014077 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014170 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.007639 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.012120 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020556 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.020216 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.023767 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010114 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.017333 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.015118 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015202 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.016525 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.007488 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.008385 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006631 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007047 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.012120 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020556 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.020216 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.023767 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010114 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.017333 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.015118 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006998 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.008996 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009179 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008419 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015837 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015631 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016633 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.006838 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.007113 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.008375 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008931 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.018024 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.019832 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006692 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007635 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.010769 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011896 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.006787 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006683 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008255 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012719 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.016024 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007636 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007494 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.011612 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014784 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.013403 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007713 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.009810 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.006367 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= 0.473386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390118 10.615661 2 0.394460 10.733803 3 0.473392 12.881655 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.615182323644134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6311 % Double Excitation Contribution (+/-): 0.6128 % / 1.7561 % ||T1||/||T2|| : 6.4198 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 | | 0.575539 | | 2 3 | 2 1 | 41 | | -0.353507 | | 3 2 | 1 1 | 25 | | 0.575539 | | 3 2 | 2 1 | 26 | | -0.353507 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006729 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006729 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007383 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007492 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007492 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007383 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006473 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007470 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008127 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012264 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022797 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022281 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025190 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011326 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017859 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016468 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010569 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.011762 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011151 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006809 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010094 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009176 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013198 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007825 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009205 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007042 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007317 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007708 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009641 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010263 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.020707 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.022706 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007554 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008107 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011347 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012582 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006998 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008371 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007466 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009024 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006332 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011326 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017859 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016468 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012979 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011151 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010094 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013198 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009205 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007042 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.007317 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.007708 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.009641 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.010263 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010878 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012979 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020203 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016296 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019520 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017756 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021438 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008592 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009739 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011882 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014199 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010938 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013009 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006816 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007537 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010878 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020203 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019520 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021438 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006326 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012988 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012147 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015309 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011282 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009222 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.020707 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.022706 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007554 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008107 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011347 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.012582 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006998 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008371 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007466 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009024 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.006332 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006326 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012988 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012147 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015309 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011282 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009222 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006473 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007470 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008127 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009739 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014199 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013009 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012264 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022797 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.022281 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025190 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010569 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011762 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006816 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007537 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016296 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006809 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008592 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011882 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007825 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017756 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009176 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.006156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5147 % Double Excitation Contribution (+/-): 0.6471 % / 1.8382 % ||T1||/||T2|| : 6.2639 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 | | 0.590716 | | 2 3 | 2 1 | 41 | | -0.337945 | | 3 2 | 1 1 | 25 | | -0.590716 | | 3 2 | 2 1 | 26 | | 0.337945 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006933 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006933 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007613 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007613 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007613 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007613 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006333 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006670 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007689 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008349 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013367 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023961 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023163 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.026109 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011689 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.018408 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.016955 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010097 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011270 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010900 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006864 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009718 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009356 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012787 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007980 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008763 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.006605 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007545 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007941 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009943 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010583 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021334 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023396 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007775 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008335 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011652 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012925 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007207 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008618 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007679 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009276 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006492 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011689 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018408 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016955 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013860 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010900 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009718 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012787 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008763 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006605 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.007545 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.007941 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.009943 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.010583 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.011281 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013860 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020891 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.017196 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.020159 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018697 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.022054 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009095 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010014 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012470 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.014532 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011424 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.013314 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006512 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007217 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006333 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011281 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020891 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020159 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.022054 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007807 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013557 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012143 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015121 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010963 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008882 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.021334 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.023396 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007775 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008335 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011652 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012925 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007207 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008618 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007679 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009276 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006492 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007807 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013557 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012143 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015121 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010963 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008882 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006670 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007689 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008349 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010014 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014532 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013314 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013367 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023961 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023163 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.026109 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010097 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011270 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006512 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007217 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017196 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006864 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009095 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012470 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007980 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018697 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009356 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.006306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4665 % Double Excitation Contribution (+/-): 0.7203 % / 1.8132 % ||T1||/||T2|| : 6.2025 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 | | 0.374897 | | 2 3 | 2 1 | 41 | | 0.550180 | | 3 2 | 1 1 | 25 | | 0.374897 | | 3 2 | 2 1 | 26 | | 0.550180 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006399 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006399 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006984 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007188 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007188 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006984 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008419 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015837 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015631 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016633 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008012 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011470 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011387 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.007639 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.006838 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007113 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.008375 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008931 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.018023 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.019832 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006692 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007635 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.011555 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.017620 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.016024 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.017362 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.013403 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.020269 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007636 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008435 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.011612 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013983 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.009810 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.011754 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007199 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007052 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.007439 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015202 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.016525 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007488 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008385 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.006631 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008012 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011470 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011387 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007047 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.022563 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.011555 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.017620 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.017362 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.020269 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008435 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013983 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.011754 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.007052 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.007439 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007590 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.022563 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014629 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012719 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014077 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014784 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014170 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006999 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007494 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.008996 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.007714 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009180 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.010769 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011896 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.006787 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006683 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008255 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007590 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014629 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.014077 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014170 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.007639 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.012120 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020556 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.020216 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.023767 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010114 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.017333 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.015117 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015202 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.016525 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.007488 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.008385 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006631 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007047 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.012120 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020556 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.020216 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.023766 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010114 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.017333 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.015117 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006999 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.008996 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009180 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008419 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015837 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015631 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016633 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.006838 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.007113 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.008375 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008931 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.018023 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.019832 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006692 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007635 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.010769 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011896 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.006787 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006683 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008255 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012719 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.016024 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007636 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007494 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.011612 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014784 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.013403 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007714 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.009810 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.006367 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= 0.394460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390043 10.613606 2 0.394409 10.732407 Converged root to diff. 0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.694165734008763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6857 % Double Excitation Contribution (+/-): 0.5960 % / 1.7182 % ||T1||/||T2|| : 6.4969 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 | | 0.575781 | | 2 3 | 2 1 | 41 | | -0.353519 | | 3 2 | 1 1 | 25 | | 0.575781 | | 3 2 | 2 1 | 26 | | -0.353519 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006723 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006723 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007374 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007485 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007485 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007374 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006119 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006444 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007443 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008122 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011991 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022402 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021983 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024917 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011280 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017795 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016453 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010356 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.011559 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010949 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006691 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.009951 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009057 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013058 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007784 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009166 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007036 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007015 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007434 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009290 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.009942 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.020231 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.022252 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007463 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008022 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011254 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012492 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006964 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008336 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007433 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008989 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006332 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011280 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017795 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016453 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012666 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010949 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009951 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013058 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009166 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007036 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.007015 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.007434 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.009290 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.009942 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010572 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012666 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019770 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015983 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019200 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017471 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021144 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008534 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009687 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011816 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014134 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010924 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012996 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006768 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007491 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006119 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010572 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019770 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019200 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021144 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006180 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012791 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012005 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015172 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011243 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009213 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.020231 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.022252 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007463 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008022 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011254 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.012492 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006964 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008336 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007433 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008989 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.006332 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006180 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012791 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012005 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015172 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011243 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009213 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006444 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007443 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008122 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009687 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014134 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012996 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011991 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022402 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021983 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024917 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010356 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011559 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006768 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007491 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.015983 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006691 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008534 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011816 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007784 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017471 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009057 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.006085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5718 % Double Excitation Contribution (+/-): 0.6292 % / 1.7990 % ||T1||/||T2|| : 6.3390 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 | | 0.590992 | | 2 3 | 2 1 | 41 | | -0.337919 | | 3 2 | 1 1 | 25 | | -0.590992 | | 3 2 | 2 1 | 26 | | 0.337919 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006927 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006927 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007605 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007605 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007605 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007605 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006296 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006637 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007661 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008344 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013115 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023568 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.022857 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025832 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011640 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.018346 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.016941 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009887 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011067 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010712 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006746 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009581 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009238 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012653 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007936 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008721 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.006597 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007233 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007654 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009581 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010248 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.020840 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.022920 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007680 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008246 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011554 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012831 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007173 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008583 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007645 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009239 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006493 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011640 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018346 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016941 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013530 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010712 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009581 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012653 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008721 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006597 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.007233 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.007654 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.009581 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.010248 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010970 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013530 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020449 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.016868 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.019828 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018402 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021753 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009034 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009959 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012402 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.014465 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011410 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.013300 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006463 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007169 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006296 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010970 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020449 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019828 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021753 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007711 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013384 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012007 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014988 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010924 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008871 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.020840 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.022920 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007680 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008246 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011554 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012831 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007173 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008583 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007645 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009239 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006493 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007711 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013384 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012007 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014988 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010924 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008871 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006637 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007661 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008344 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009959 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014465 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013300 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013115 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023568 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.022857 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025832 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009887 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011067 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006463 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007169 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016868 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006746 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009034 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012402 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007936 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018402 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009238 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.006233 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390052 10.613848 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.698522701359707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6889 % Double Excitation Contribution (+/-): 0.5951 % / 1.7160 % ||T1||/||T2|| : 6.5014 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 | | 0.575778 | | 2 3 | 2 1 | 41 | | -0.353537 | | 3 2 | 1 1 | 25 | | 0.575778 | | 3 2 | 2 1 | 26 | | -0.353537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006723 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006723 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007374 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007484 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007484 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007374 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006115 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006439 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007439 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008118 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011974 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022380 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021965 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024902 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011276 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017792 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016449 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010347 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.011551 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010939 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006685 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.009944 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009048 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013049 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007781 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009163 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007033 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007004 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007422 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009278 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.009929 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.020210 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.022228 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007455 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008011 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011247 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012485 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006962 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008334 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007429 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008985 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006329 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011276 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017792 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016449 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012651 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010939 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009944 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013049 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009163 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007033 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.007004 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.007422 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.009278 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.009929 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010559 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012651 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019747 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015966 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019180 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017457 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021129 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008530 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009682 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011813 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014131 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010921 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012992 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006764 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007486 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006115 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010559 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019747 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019180 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021129 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006172 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012782 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011999 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015165 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011241 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009211 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.020210 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.022228 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007455 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008011 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011247 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.012485 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006962 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008334 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007429 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008985 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.006329 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006172 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012782 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011999 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015165 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011241 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009211 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006439 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007439 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008118 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009682 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014131 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012992 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011974 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022380 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021965 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024902 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010347 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011551 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006764 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007486 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.015966 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006685 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008530 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011813 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007781 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017457 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009048 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.006081 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.7701643714 Total MP2 energy: -107.0788060052 Total CC2 energy: -107.0822105813 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2312615 | 6.29294 | 50756.024 | 92.85 | | ^1A1 | 2 | 0.3126872 | 8.50865 | 68626.897 | 92.81 | | ^1A1 | 3 | 0.3605163 | 9.81015 | 79124.181 | 92.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2301893 | 6.26377 | 50520.722 | 97.28 | | ^3A1 | 2 | 0.3099522 | 8.43423 | 68026.639 | 97.21 | | ^3A1 | 3 | 0.3584007 | 9.75258 | 78659.868 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2953593 | 8.03713 | 64823.866 | 93.28 | | ^1B1 | 2 | 0.3039374 | 8.27056 | 66706.544 | 92.79 | | ^1B1 | 3 | 0.3761792 | 10.23636 | 82561.800 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2937251 | 7.99267 | 64465.204 | 97.66 | | ^3B1 | 2 | 0.3028436 | 8.24079 | 66466.476 | 97.22 | | ^3B1 | 3 | 0.3742228 | 10.18312 | 82132.415 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2953593 | 8.03713 | 64823.866 | 93.28 | | ^1B2 | 2 | 0.3039374 | 8.27056 | 66706.544 | 92.79 | | ^1B2 | 3 | 0.3761792 | 10.23636 | 82561.800 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2937251 | 7.99267 | 64465.204 | 97.66 | | ^3B2 | 2 | 0.3028436 | 8.24079 | 66466.476 | 97.22 | | ^3B2 | 3 | 0.3742228 | 10.18312 | 82132.415 | 97.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3661028 | 9.96216 | 80350.269 | 93.28 | | ^1A2 | 2 | 0.3673673 | 9.99657 | 80627.811 | 93.46 | | ^1A2 | 3 | 0.4450767 | 12.11115 | 97683.047 | 93.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3639754 | 9.90427 | 79883.363 | 97.65 | | ^3A2 | 2 | 0.3670719 | 9.98853 | 80562.959 | 97.54 | | ^3A2 | 3 | 0.4437637 | 12.07542 | 97394.871 | 97.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8509491155 2 ^1A1 -106.7695234293 3 ^1A1 -106.7216942814 1 ^3A1 -106.8520212316 2 ^3A1 -106.7722584046 3 ^3A1 -106.7238098475 1 ^1B1 -106.7868513121 2 ^1B1 -106.7782732023 3 ^1B1 -106.7060313366 1 ^3B1 -106.7884854978 2 ^3B1 -106.7793670296 3 ^3B1 -106.7079877596 1 ^1B2 -106.7868513121 2 ^1B2 -106.7782732023 3 ^1B2 -106.7060313366 1 ^3B2 -106.7884854978 2 ^3B2 -106.7793670296 3 ^3B2 -106.7079877596 1 ^1A2 -106.7161078134 2 ^1A2 -106.7148432392 3 ^1A2 -106.6371338649 1 ^3A2 -106.7182351931 2 ^3A2 -106.7151387269 3 ^3A2 -106.6384468941 Total SCF energy: -106.7701643714 Total RSTAR energy: -107.0822105813 Total CCSD energy: -107.0804474715 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2675213 | 7.27963 | 58714.143 | 95.50 | | ^1A1 | 2 | 0.3515601 | 9.56644 | 77158.527 | 95.61 | | ^1A1 | 3 | 0.4046649 | 11.01149 | 88813.672 | 95.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2640782 | 7.18593 | 57958.463 | 98.43 | | ^3A1 | 2 | 0.3464534 | 9.42748 | 76037.729 | 98.47 | | ^3A1 | 3 | 0.3817270 | 10.38732 | 83779.387 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3217741 | 8.75592 | 70621.248 | 95.47 | | ^1B1 | 2 | 0.3404469 | 9.26403 | 74719.466 | 95.60 | | ^1B1 | 3 | 0.4048867 | 11.01753 | 88862.353 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3176394 | 8.64341 | 69713.795 | 98.56 | | ^3B1 | 2 | 0.3382025 | 9.20296 | 74226.865 | 98.48 | | ^3B1 | 3 | 0.4020698 | 10.94088 | 88244.129 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3217741 | 8.75592 | 70621.248 | 95.47 | | ^1B2 | 2 | 0.3404469 | 9.26403 | 74719.466 | 95.60 | | ^1B2 | 3 | 0.4048867 | 11.01753 | 88862.353 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3176394 | 8.64341 | 69713.795 | 98.56 | | ^3B2 | 2 | 0.3382025 | 9.20296 | 74226.865 | 98.48 | | ^3B2 | 3 | 0.4020698 | 10.94088 | 88244.129 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3926619 | 10.68487 | 86179.331 | 95.55 | | ^1A2 | 2 | 0.3941126 | 10.72435 | 86497.710 | 95.76 | | ^1A2 | 3 | 0.4754112 | 12.93660 | 104340.690 | 95.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3887712 | 10.57900 | 85325.425 | 98.64 | | ^3A2 | 2 | 0.3935822 | 10.70992 | 86381.303 | 98.56 | | ^3A2 | 3 | 0.4726879 | 12.86249 | 103742.999 | 98.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8129261501 2 ^1A1 -106.7288873517 3 ^1A1 -106.6757826020 1 ^3A1 -106.8163692821 2 ^3A1 -106.7339940821 3 ^3A1 -106.6987204948 1 ^1B1 -106.7586733844 2 ^1B1 -106.7400005307 3 ^1B1 -106.6755607949 1 ^3B1 -106.7628080461 2 ^3B1 -106.7422449886 3 ^3B1 -106.6783776309 1 ^1B2 -106.7586733844 2 ^1B2 -106.7400005307 3 ^1B2 -106.6755607949 1 ^3B2 -106.7628080461 2 ^3B2 -106.7422449886 3 ^3B2 -106.6783776309 1 ^1A2 -106.6877855422 2 ^1A2 -106.6863349003 3 ^1A2 -106.6050363031 1 ^3A2 -106.6916762276 2 ^3A2 -106.6868652904 3 ^3A2 -106.6077595828 Total SCF energy: -106.7701643714 Total RSTAR energy: -107.0804474715 Total CC3 energy: -107.0885744482 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2651917 | 7.21623 | 58202.839 | 92.11 | | ^1A1 | 2 | 0.3500618 | 9.52567 | 76829.684 | 92.29 | | ^1A1 | 3 | 0.4025631 | 10.95430 | 88352.383 | 92.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2626894 | 7.14814 | 57653.665 | 97.07 | | ^3A1 | 2 | 0.3459315 | 9.41327 | 75923.187 | 97.13 | | ^3A1 | 3 | 0.3837896 | 10.44345 | 84232.073 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3215173 | 8.74893 | 70564.901 | 92.64 | | ^1B1 | 2 | 0.3392744 | 9.23213 | 74462.130 | 92.37 | | ^1B1 | 3 | 0.4055274 | 11.03496 | 89002.967 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3184470 | 8.66538 | 69891.029 | 97.53 | | ^3B1 | 2 | 0.3374551 | 9.18262 | 74062.841 | 97.22 | | ^3B1 | 3 | 0.4030460 | 10.96744 | 88458.376 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3215173 | 8.74893 | 70564.901 | 92.64 | | ^1B2 | 2 | 0.3392744 | 9.23213 | 74462.130 | 92.37 | | ^1B2 | 3 | 0.4055274 | 11.03496 | 89002.967 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3184470 | 8.66538 | 69891.029 | 97.53 | | ^3B2 | 2 | 0.3374551 | 9.18262 | 74062.841 | 97.22 | | ^3B2 | 3 | 0.4030460 | 10.96744 | 88458.376 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3932973 | 10.70216 | 86318.785 | 92.92 | | ^1A2 | 2 | 0.3948091 | 10.74330 | 86650.585 | 93.11 | | ^1A2 | 3 | 0.4757303 | 12.94528 | 104410.742 | 92.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3900517 | 10.61385 | 85606.463 | 97.69 | | ^3A2 | 2 | 0.3944087 | 10.73241 | 86562.706 | 97.57 | | ^3A2 | 3 | 0.4733921 | 12.88165 | 103897.561 | 97.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8233827977 2 ^1A1 -106.7385126483 3 ^1A1 -106.6860113670 1 ^3A1 -106.8258850214 2 ^3A1 -106.7426429503 3 ^3A1 -106.7047848824 1 ^1B1 -106.7670570997 2 ^1B1 -106.7493000187 3 ^1B1 -106.6830470897 1 ^3B1 -106.7701274852 2 ^3B1 -106.7511193099 3 ^3B1 -106.6855284285 1 ^1B2 -106.7670570997 2 ^1B2 -106.7493000187 3 ^1B2 -106.6830470897 1 ^3B2 -106.7701274852 2 ^3B2 -106.7511193099 3 ^3B2 -106.6855284285 1 ^1A2 -106.6952771233 2 ^1A2 -106.6937653299 3 ^1A2 -106.6128440987 1 ^3A2 -106.6985227014 2 ^3A2 -106.6941657340 3 ^3A2 -106.6151823236 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15905.893 1600.551 Date and time (Linux) : Wed Oct 9 17:14:40 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 25 minutes 8 seconds Total wall time used in DALTON: 26 minutes 41 seconds Date and time (Linux) : Wed Oct 9 17:14:40 2019 Host name : nazare064.cluster