************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:48:12 2019 Host name : nazare078.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 2.400 ******************************************************************* *********** 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 0.64727254 Isotope 1 3 : 0.00000000 0.00000000 -1.75272746 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 -1.7527274578 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.264523 0.000000 1.000000 0.000000 IC 8.264523 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 61150.42 MHz ( 2.039758 cm-1) @ Nuclear repulsion energy : 11.250000000000 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 0.56727051 1.44185772 4.80951964 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.05 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383250 -2.556556 -1.569829 -0.693797 -0.180469 -0.105298 Huckel EWMO eigenvalues for symmetry : 2 -0.739041 -0.120959 Huckel EWMO eigenvalues for symmetry : 3 -0.739041 -0.120959 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:48:12 2019 Host name : nazare078.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 -106.816282431 1.78D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.971435 @ MULPOP Li 0.82; F -0.82; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.914918056 7.97D-01 -9.86D-02 4 1 1 0 Virial theorem: -V/T = 2.008006 @ MULPOP Li 0.36; F -0.36; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.936062243 1.13D-01 -2.11D-02 4 1 1 0 Virial theorem: -V/T = 1.994902 @ MULPOP Li 0.40; F -0.40; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.937530900 2.44D-02 -1.47D-03 4 1 1 0 Virial theorem: -V/T = 1.995842 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 5 -106.937662991 5.89D-03 -1.32D-04 4 1 1 0 Virial theorem: -V/T = 1.995823 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 6 -106.937671906 1.23D-03 -8.91D-06 4 1 1 0 Virial theorem: -V/T = 1.995843 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 7 -106.937672241 1.87D-04 -3.36D-07 4 1 1 0 Virial theorem: -V/T = 1.995846 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 8 -106.937672246 2.18D-05 -4.69D-09 4 1 1 0 Virial theorem: -V/T = 1.995846 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 9 -106.937672246 4.18D-06 -6.47D-11 4 1 1 0 Virial theorem: -V/T = 1.995846 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 10 -106.937672246 4.56D-07 -1.36D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.937672245927 4.56D-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 -26.12629255 -2.40088691 -1.41017178 -0.53016029 0.00480340 0.06128148 0.11187142 0.19119501 0.23535680 0.30776590 0.38750290 0.56931575 0.74029049 0.75390159 0.77241957 0.98164892 1.15668574 1.30790007 1.56720931 2.17439567 2.55948353 3.32249059 3.95902708 4.62540678 2 B1 -0.51268600 0.04074636 0.14430115 0.27774085 0.40616783 0.73171867 0.76944957 0.94501660 0.98427058 1.31602747 2.79510682 4.38161069 7.51685521 7.52355867 9.19057034 9.46978118 3 B2 -0.51268600 0.04074636 0.14430115 0.27774085 0.40616783 0.73171867 0.76944957 0.94501660 0.98427058 1.31602747 2.79510682 4.38161069 7.51685521 7.52355867 9.19057034 9.46978118 4 A2 0.23535680 0.74029049 0.77241957 2.55948353 7.51527720 9.11369790 E(LUMO) : 0.00480340 au (symmetry 1) - E(HOMO) : -0.51268600 au (symmetry 3) ------------------------------------------ gap : 0.51748940 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.567 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.937672245927 @ Nuclear repulsion: 11.250000000000 @ Electronic energy: -118.187672245927 @ Final gradient norm: 0.000000456408 Date and time (Linux) : Wed Oct 9 16:48:12 2019 Host name : nazare078.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 0.9818 -0.1069 0.0429 -0.0298 -0.0049 -0.0510 2 Li :s 0.0009 -0.0081 0.3273 -0.6739 0.2409 0.2024 -0.8531 3 Li :s 0.0027 -0.0258 -0.0321 0.1052 -0.4784 -0.1920 -1.0303 4 Li :s -0.0003 0.0016 -0.1577 0.3339 1.1674 0.6662 2.8039 5 Li :pz 0.0048 -0.1354 0.4487 -1.1726 -0.1932 0.3680 0.7615 6 Li :pz -0.0026 0.0728 -0.2317 0.6632 0.0157 -1.0070 0.3807 7 Li :pz -0.0018 0.0516 -0.1722 0.4478 -0.3879 1.1516 -0.7360 8 Li :dxx -0.0003 0.0040 -0.0189 0.0369 0.0224 -0.0125 0.0418 9 Li :dyy -0.0003 0.0040 -0.0189 0.0369 0.0224 -0.0125 0.0418 10 Li :dzz 0.0002 -0.0055 0.0189 -0.0563 0.0278 0.0444 0.1070 11 Li :dxx -0.0004 0.0033 -0.0172 0.0270 -0.0772 -0.0147 -0.2824 12 Li :dyy -0.0004 0.0033 -0.0172 0.0270 -0.0772 -0.0147 -0.2824 13 Li :dzz -0.0002 0.0050 -0.0186 0.0677 -0.0471 -0.1504 -0.4606 14 Li :fxxz 0.0001 0.0023 -0.0069 0.0162 -0.0028 0.0286 -0.0181 15 Li :fyyz 0.0001 0.0023 -0.0069 0.0162 -0.0028 0.0286 -0.0181 16 Li :fzzz 0.0002 0.0004 0.0019 -0.0019 -0.0009 0.0295 -0.0175 17 F :s 0.9946 -0.0018 -0.0086 -0.0020 -0.0001 0.0049 0.0061 18 F :s -0.0181 0.0754 0.9389 0.0491 -0.0268 -0.0382 0.0128 19 F :s 0.0070 -0.0048 0.0132 -0.0287 0.0035 -0.0065 0.0014 20 F :s -0.0026 0.0335 -0.1171 0.3589 -0.0504 -0.0920 -0.1474 21 F :pz -0.0005 -0.0429 -0.0326 0.9407 0.0033 -0.0195 -0.0155 22 F :pz -0.0000 -0.0014 -0.0271 0.0220 -0.0034 -0.0269 -0.0114 23 F :pz 0.0009 -0.0023 0.0259 -0.0364 0.0093 0.0611 0.1044 27 F :dxx 0.0029 -0.0040 0.0106 -0.0197 0.0036 -0.0025 0.0034 28 F :dyy 0.0029 -0.0040 0.0106 -0.0197 0.0036 -0.0025 0.0034 29 F :dzz 0.0029 0.0007 0.0168 -0.0318 0.0018 -0.0039 0.0006 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0859 0.0000 0.0562 0.1206 0.1732 0.0000 0.0164 2 Li :s 0.7946 0.0000 0.0285 -0.3879 0.3680 0.0000 0.1108 3 Li :s 0.4715 -0.0000 0.1485 -0.0191 -0.7076 -0.0000 -0.3872 4 Li :s -1.5212 -0.0000 0.3663 -1.7231 -1.0862 -0.0000 -0.2640 5 Li :pz -0.9214 -0.0000 1.6815 0.7819 -2.4396 -0.0000 0.3061 6 Li :pz 1.9643 0.0000 -2.6184 -1.2014 2.7165 0.0000 0.4699 7 Li :pz -0.3941 0.0000 -0.0189 -0.0274 0.4955 0.0000 -0.3019 8 Li :dxx -0.0862 0.1253 -0.1510 -0.1054 -0.3667 -0.5885 0.1486 9 Li :dyy -0.0862 -0.1253 -0.1510 -0.1054 -0.3667 0.5885 0.1486 10 Li :dzz -0.0408 -0.0000 0.1644 -0.4142 0.0451 -0.0000 -0.2322 11 Li :dxx 0.4048 -0.5841 0.1536 0.6324 0.5669 0.3777 -0.0280 12 Li :dyy 0.4048 0.5841 0.1536 0.6324 0.5669 -0.3777 -0.0280 13 Li :dzz -0.2144 -0.0000 -0.8289 0.8981 0.0816 0.0000 0.4170 14 Li :fxxz -0.0836 0.0220 0.0591 0.1148 -0.2189 0.2970 -0.4915 15 Li :fyyz -0.0836 -0.0220 0.0591 0.1148 -0.2189 -0.2970 -0.4915 16 Li :fzzz -0.0932 -0.0000 0.0941 0.0891 -0.2807 -0.0000 0.1907 17 F :s -0.0071 -0.0000 0.0304 -0.0161 -0.0146 -0.0000 0.0041 18 F :s -0.1184 -0.0000 0.2699 -0.1206 0.1476 -0.0000 0.0717 19 F :s -0.0483 -0.0000 -0.1070 -0.0024 -0.1034 -0.0000 -0.0813 20 F :s 0.3644 0.0000 0.4004 0.3581 1.3041 0.0000 -0.0296 21 F :pz 0.0309 0.0000 0.1953 -0.0176 -0.2336 0.0000 -0.1483 22 F :pz 0.0803 -0.0000 -0.1410 0.0391 0.1555 -0.0000 0.0755 23 F :pz -0.0132 -0.0000 0.3877 -0.3048 -0.1319 -0.0000 -0.3389 24 F :dxx -0.0040 -0.0001 -0.0131 0.0018 -0.0087 0.0015 -0.0081 25 F :dyy -0.0040 0.0001 -0.0131 0.0018 -0.0087 -0.0015 -0.0081 26 F :dzz -0.0033 0.0000 -0.0115 0.0002 -0.0049 0.0000 -0.0064 27 F :dxx -0.0324 -0.0059 -0.0744 -0.0080 -0.0833 -0.0073 -0.0707 28 F :dyy -0.0324 0.0059 -0.0744 -0.0080 -0.0833 0.0073 -0.0707 29 F :dzz -0.0475 -0.0000 -0.0824 0.0031 -0.0919 -0.0000 -0.0476 32 F :fzzz -0.0051 -0.0000 0.0098 -0.0023 -0.0112 0.0000 -0.0041 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.4161 -0.2160 -0.0008 0.4135 -3.6112 -0.0171 -0.0000 2 Li :px 0.1610 0.5443 1.8014 -1.1963 3.7880 -0.0060 0.0000 3 Li :px 0.1674 -1.1514 -1.0439 0.2238 0.7373 0.0117 0.0000 4 Li :dxz -0.0306 -0.0173 0.0357 0.2614 0.2357 0.7582 0.0000 5 Li :dxz -0.0235 0.1151 -0.3911 -1.1502 -0.3511 -0.6353 -0.0000 6 Li :fxxx 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 -0.2041 7 Li :fxyy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 0.6124 8 Li :fxzz -0.0033 -0.0173 -0.0669 0.0815 -0.1818 -0.5901 -0.0000 9 F :px -0.8972 0.0643 -0.1238 0.2602 0.2270 -0.0341 0.0000 10 F :px -0.0160 0.0093 -0.0194 -0.1617 -0.0873 0.0275 -0.0000 11 F :px -0.0344 0.0045 -0.0040 0.1651 0.1549 0.3313 0.0000 13 F :dxz 0.0179 -0.0013 0.0039 0.0069 0.0260 -0.0287 -0.0000 14 F :fxxx 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 -0.0001 15 F :fxyy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 0.0002 16 F :fxzz -0.0009 -0.0007 0.0009 0.0127 0.0054 -0.0029 0.0000 Orbital 8 9 10 11 1 Li :px 2.3884 -6.0512 -2.8639 -4.0569 2 Li :px 0.0172 2.3935 1.5944 2.1210 3 Li :px -1.2737 2.5471 1.0817 1.5578 4 Li :dxz -1.3556 -1.3704 -1.1055 -1.1117 5 Li :dxz 0.2983 0.2716 -0.4047 0.1516 6 Li :fxxx -0.2446 0.3709 0.0050 0.0998 7 Li :fxyy -0.2446 0.3709 0.0050 0.0998 8 Li :fxzz -0.9357 -0.4018 -0.6940 -0.3326 9 F :px 0.2200 0.3000 -0.1570 -0.2955 10 F :px 0.0250 0.0519 -1.6323 0.1124 11 F :px 1.0986 1.1494 3.3002 1.5734 12 F :dxz 0.0085 0.0189 0.0109 0.0029 13 F :dxz -0.0589 -0.0182 0.0547 -1.1380 14 F :fxxx -0.0035 -0.0050 0.1079 -0.0166 15 F :fxyy -0.0035 -0.0050 0.1079 -0.0166 16 F :fxzz -0.0021 -0.0047 0.1078 -0.0113 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.4161 -0.2160 -0.0008 0.4135 -3.6112 -0.0171 -0.0000 2 Li :py 0.1610 0.5443 1.8014 -1.1963 3.7880 -0.0060 0.0000 3 Li :py 0.1674 -1.1514 -1.0439 0.2238 0.7373 0.0117 0.0000 4 Li :dyz -0.0306 -0.0173 0.0357 0.2614 0.2357 0.7582 -0.0000 5 Li :dyz -0.0235 0.1151 -0.3911 -1.1502 -0.3511 -0.6353 0.0000 6 Li :fxxy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 0.6124 7 Li :fyyy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 -0.2041 8 Li :fyzz -0.0033 -0.0173 -0.0669 0.0815 -0.1818 -0.5901 -0.0000 9 F :py -0.8972 0.0643 -0.1238 0.2602 0.2270 -0.0341 0.0000 10 F :py -0.0160 0.0093 -0.0194 -0.1617 -0.0873 0.0275 -0.0000 11 F :py -0.0344 0.0045 -0.0040 0.1651 0.1549 0.3313 0.0000 13 F :dyz 0.0179 -0.0013 0.0039 0.0069 0.0260 -0.0287 0.0000 14 F :fxxy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 0.0002 15 F :fyyy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 -0.0001 16 F :fyzz -0.0009 -0.0007 0.0009 0.0127 0.0054 -0.0029 0.0000 Orbital 8 9 10 11 1 Li :py 2.3884 -6.0512 -2.8639 -4.0569 2 Li :py 0.0172 2.3935 1.5944 2.1210 3 Li :py -1.2737 2.5471 1.0817 1.5578 4 Li :dyz -1.3556 -1.3704 -1.1055 -1.1117 5 Li :dyz 0.2983 0.2716 -0.4047 0.1516 6 Li :fxxy -0.2446 0.3709 0.0050 0.0998 7 Li :fyyy -0.2446 0.3709 0.0050 0.0998 8 Li :fyzz -0.9357 -0.4018 -0.6940 -0.3326 9 F :py 0.2200 0.3000 -0.1570 -0.2955 10 F :py 0.0250 0.0519 -1.6323 0.1124 11 F :py 1.0986 1.1494 3.3002 1.5734 12 F :dyz 0.0085 0.0189 0.0109 0.0029 13 F :dyz -0.0589 -0.0182 0.0547 -1.1380 14 F :fxxy -0.0035 -0.0050 0.1079 -0.0166 15 F :fyyy -0.0035 -0.0050 0.1079 -0.0166 16 F :fyzz -0.0021 -0.0047 0.1078 -0.0113 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2506 -1.1771 0.8506 -0.2510 0.0583 0.0908 2 Li :dxy 1.1682 0.7553 -0.4944 0.0798 -0.0353 -0.0267 3 Li :fxyz -0.0440 0.5940 0.8052 -0.2897 0.0264 0.1078 4 F :dxy 0.0002 0.0030 0.0137 -0.0088 -0.0282 1.1689 5 F :dxy 0.0119 -0.0146 0.0014 1.0614 0.0024 -0.6294 6 F :fxyz -0.0010 0.0013 0.0008 -0.0024 1.0008 0.0301 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:48:12 2019 Host name : nazare078.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 : -107.2475115524276248 Iter. 1: Coupled cluster CC2 energy : -107.2473659844568203 Iter. 2: Coupled cluster CC2 energy : -107.2503571250653351 Iter. 3: Coupled cluster CC2 energy : -107.2513108290933985 Iter. 4: Coupled cluster CC2 energy : -107.2511731322444604 Iter. 5: Coupled cluster CC2 energy : -107.2511585110460715 Iter. 6: Coupled cluster CC2 energy : -107.2511778663170077 Iter. 7: Coupled cluster CC2 energy : -107.2511794027891199 Iter. 8: Coupled cluster CC2 energy : -107.2511786311197426 Iter. 9: Coupled cluster CC2 energy : -107.2511786116938879 Iter. 10: Coupled cluster CC2 energy : -107.2511785800599569 Iter. 11: Coupled cluster CC2 energy : -107.2511785707627610 CC2 energy converged to within 0.10D-07 is -107.251178570763 Final 2-norm of the CC vector function: 1.60839836D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9376722459 Total MP2 energy: -107.2475115524 Total CC2 energy: -107.2511785708 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2388899484 6.5005261706 2 0.3192496944 8.6872260930 3 0.3211328339 8.7384689249 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.012288622332932 @@ 1 2 -106.931928876370293 @@ 1 3 -106.930045736892595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5312 % Double Excitation Contribution : 7.4688 % ||T1||/||T2|| : 3.5198 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 | | 0.847838 | | 1 1 | 2 4 | 86 | | 0.301742 | | 1 1 | 3 4 | 87 | | -0.266238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.060158 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063152 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.068353 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.059246 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063152 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.068353 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.059246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192386 Printed all double excitations greater than 0.054658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1220 % Double Excitation Contribution : 6.8780 % ||T1||/||T2|| : 3.6796 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 | | 0.605141 | | 2 2 | 2 1 | 114 | | -0.291011 | | 3 3 | 1 1 | 128 | | -0.605141 | | 3 3 | 2 1 | 129 | | 0.291011 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063299 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.059665 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063299 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.059665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.192999 Printed all double excitations greater than 0.052452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6164 % Double Excitation Contribution : 7.3836 % ||T1||/||T2|| : 3.5417 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 | | 0.241053 | | 1 1 | 2 4 | 86 | | -0.819031 | | 1 1 | 3 4 | 87 | | -0.309421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.066478 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.055064 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.070210 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.055064 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.070210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.192475 Printed all double excitations greater than 0.054345 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2381318875 6.4798982847 2 0.3128637055 8.5134544958 3 0.3173201642 8.6347209063 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.013046683214611 @@ 1 2 -106.938314865258363 @@ 1 3 -106.933858406538135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9891 % Double Excitation Contribution (+/-): 1.0981 % / 1.9127 % ||T1||/||T2|| : 5.6756 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 | | 0.863008 | | 1 1 | 2 4 | 86 | | 0.315749 | | 1 1 | 3 4 | 87 | | -0.269999 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.034737 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.034737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6899 % Double Excitation Contribution (+/-): 0.9323 % / 1.3778 % ||T1||/||T2|| : 6.5029 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 | | 0.586989 | | 2 2 | 2 1 | 114 | | -0.322344 | | 3 3 | 1 1 | 128 | | 0.586989 | | 3 3 | 2 1 | 129 | | -0.322344 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006865 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | 0.006793 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007194 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.007350 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009899 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.007888 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.006128 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.006778 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.007528 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.016795 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.017426 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.007668 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.006951 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012480 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.012797 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006381 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.006560 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.006177 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010532 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.011104 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006155 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.007658 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.008447 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.009574 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.010399 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.011577 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012086 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006219 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006447 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006865 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.006793 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007194 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.007350 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009899 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.007888 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.006128 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006778 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.007528 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.016795 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.017426 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007668 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006951 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.012480 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.012797 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006381 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.006560 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006177 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010532 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011104 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006155 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.007658 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.008447 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009574 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010399 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.011577 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.012086 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006219 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006447 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.016383 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025624 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019936 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010416 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014223 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020541 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009881 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009304 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008185 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010192 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024991 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.024330 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.014170 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.022935 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022239 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.017363 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.017191 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008507 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009378 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010823 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.012312 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.016034 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017985 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.024330 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.014170 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018338 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011231 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008534 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010629 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007985 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007080 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007067 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008821 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.022935 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022239 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011231 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008534 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.017363 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.017191 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010629 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007985 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008507 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009378 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010823 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012312 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007080 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.016034 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017985 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007067 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008821 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.016383 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025624 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019936 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010416 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014223 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020541 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009881 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009304 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008185 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010192 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006226 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006750 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006750 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006226 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006750 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.197676 Printed all double excitations greater than 0.006080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5427 % Double Excitation Contribution (+/-): 0.7221 % / 1.7352 % ||T1||/||T2|| : 6.3004 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 | | -0.609662 | | 2 2 | 2 1 | 114 | | 0.308905 | | 3 3 | 1 1 | 128 | | 0.609662 | | 3 3 | 2 1 | 129 | | -0.308905 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.006282 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007263 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.007049 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007568 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.007662 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010349 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.007184 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.007560 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.017255 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.018798 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006768 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007414 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012835 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.013467 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.006456 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.006464 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.011062 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.011576 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.008101 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.008771 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009961 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010856 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.012050 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.012620 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006282 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007263 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.007049 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007568 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.007662 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010349 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007184 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.007560 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.017255 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.018798 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006768 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007414 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.012835 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013467 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.006456 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006464 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.011062 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011576 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.008101 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.008771 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009961 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010856 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.012050 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.012620 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.017704 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027223 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.021052 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.010888 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014839 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.021422 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009955 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009285 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.007983 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009833 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028524 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.014271 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.027384 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.022117 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025864 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016899 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.019610 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009454 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.009395 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.011971 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012213 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.017534 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.018026 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014271 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.027384 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.019762 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.008068 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011678 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.007595 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.011278 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.006586 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007960 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.007351 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.022117 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.025864 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.008068 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011678 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.016899 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.019610 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007595 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.011278 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.009454 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009395 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.011971 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012213 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006586 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.017534 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018026 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007960 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007351 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.017704 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027223 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.021052 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010888 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014839 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021422 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009955 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009285 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007983 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009833 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006471 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007011 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006832 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006471 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006832 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.006270 ******************************************************************************* -------------------------- 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 0.2510388566 6.8311147774 2 0.3086220551 8.3980333168 3 0.3331368192 9.0651139820 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.000139714205517 @@ 2 2 -106.942556515671313 @@ 2 3 -106.918041751554810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6996 % Double Excitation Contribution : 7.3004 % ||T1||/||T2|| : 3.5634 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 | | 0.847919 | | 1 2 | 2 1 | 62 | | 0.308998 | | 1 2 | 3 1 | 63 | | -0.256332 | | 1 2 | 4 1 | 64 | | 0.192955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.061719 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.065865 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.057110 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074211 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.076131 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.066928 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.057043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.192561 Printed all double excitations greater than 0.054038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5633 % Double Excitation Contribution : 7.4367 % ||T1||/||T2|| : 3.5280 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 | | 0.856569 | | 2 1 | 2 4 | 47 | | -0.405165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064356 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.073793 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.056450 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061977 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.072452 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.055669 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.063720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.054541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9060 % Double Excitation Contribution : 7.0940 % ||T1||/||T2|| : 3.6189 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 | | -0.254872 | | 1 2 | 2 1 | 62 | | 0.827554 | | 1 2 | 3 1 | 63 | | 0.320967 | | 1 2 | 4 1 | 64 | | 0.197295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | 0.053842 | | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.063314 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.081457 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.055241 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058973 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054674 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.068757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192776 Printed all double excitations greater than 0.053269 ******************************************************************************* -------------------------- 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 0.2502094951 6.8085467030 2 0.3074944943 8.3673508279 3 0.3308728121 9.0035072141 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.000969075706280 @@ 2 2 -106.943684076423253 @@ 2 3 -106.920305758683085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4061 % Double Excitation Contribution (+/-): 0.8141 % / 1.7798 % ||T1||/||T2|| : 6.1280 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 | | 0.861117 | | 1 2 | 2 1 | 62 | | 0.329232 | | 1 2 | 3 1 | 63 | | -0.255981 | | 1 2 | 4 1 | 64 | | 0.211528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.033386 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033540 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.037986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0909 % Double Excitation Contribution (+/-): 1.0281 % / 1.8810 % ||T1||/||T2|| : 5.7772 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 | | 0.869063 | | 2 1 | 2 4 | 47 | | -0.425265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036979 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3999 % Double Excitation Contribution (+/-): 0.8186 % / 1.7816 % ||T1||/||T2|| : 6.1204 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 | | -0.283819 | | 1 2 | 2 1 | 62 | | 0.828975 | | 1 2 | 3 1 | 63 | | 0.327718 | | 1 2 | 4 1 | 64 | | 0.219268 | | 1 2 | 6 1 | 66 | | -0.203221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.037592 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.034286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032250 ******************************************************************************* -------------------------- 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 0.2510388566 6.8311147774 2 0.3086220551 8.3980333168 3 0.3331368192 9.0651139820 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.000139714205517 @@ 3 2 -106.942556515671313 @@ 3 3 -106.918041751554810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6996 % Double Excitation Contribution : 7.3004 % ||T1||/||T2|| : 3.5634 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 | | 0.847919 | | 1 3 | 2 1 | 68 | | 0.308998 | | 1 3 | 3 1 | 69 | | -0.256332 | | 1 3 | 4 1 | 70 | | 0.192955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074211 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.076131 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.066928 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.057043 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.061719 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.065865 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.057110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.192561 Printed all double excitations greater than 0.054038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5633 % Double Excitation Contribution : 7.4367 % ||T1||/||T2|| : 3.5280 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 | | 0.856569 | | 3 1 | 2 4 | 47 | | -0.405165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061977 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.072452 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.055669 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064356 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.073793 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.056450 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.063720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.054541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9060 % Double Excitation Contribution : 7.0940 % ||T1||/||T2|| : 3.6189 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 | | -0.254872 | | 1 3 | 2 1 | 68 | | 0.827554 | | 1 3 | 3 1 | 69 | | 0.320967 | | 1 3 | 4 1 | 70 | | 0.197295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | 0.053842 | | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054674 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.068757 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.063314 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.081457 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.055241 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192776 Printed all double excitations greater than 0.053269 ******************************************************************************* -------------------------- 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 0.2502094951 6.8085467030 2 0.3074944943 8.3673508279 3 0.3308728121 9.0035072141 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.000969075706280 @@ 3 2 -106.943684076423253 @@ 3 3 -106.920305758683085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4061 % Double Excitation Contribution (+/-): 0.8141 % / 1.7798 % ||T1||/||T2|| : 6.1280 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 | | 0.861117 | | 1 3 | 2 1 | 68 | | 0.329232 | | 1 3 | 3 1 | 69 | | -0.255981 | | 1 3 | 4 1 | 70 | | 0.211528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033540 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.037986 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.033386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0909 % Double Excitation Contribution (+/-): 1.0281 % / 1.8810 % ||T1||/||T2|| : 5.7772 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 | | 0.869063 | | 3 1 | 2 4 | 47 | | -0.425265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036669 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3999 % Double Excitation Contribution (+/-): 0.8186 % / 1.7816 % ||T1||/||T2|| : 6.1204 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 | | -0.283819 | | 1 3 | 2 1 | 68 | | 0.828975 | | 1 3 | 3 1 | 69 | | 0.327718 | | 1 3 | 4 1 | 70 | | 0.219268 | | 1 3 | 6 1 | 72 | | -0.203221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.034286 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.037592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032250 ******************************************************************************* -------------------------- 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 0.3192495091 8.6872210499 2 0.3204876855 8.7209135449 3 0.3967180257 10.7952466209 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.931929061702874 @@ 4 2 -106.930690885255501 @@ 4 3 -106.854460545042514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7932 % Double Excitation Contribution : 7.2068 % ||T1||/||T2|| : 3.5883 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 | | 0.604054 | | 2 3 | 2 1 | 41 | | -0.290489 | | 3 2 | 1 1 | 25 | | 0.604088 | | 3 2 | 2 1 | 26 | | -0.290506 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.056686 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.056684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.192658 Printed all double excitations greater than 0.053691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0241 % Double Excitation Contribution : 6.9759 % ||T1||/||T2|| : 3.6517 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 | | 0.606405 | | 2 3 | 2 1 | 41 | | -0.287892 | | 3 2 | 1 1 | 25 | | -0.606389 | | 3 2 | 2 1 | 26 | | 0.287883 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.056481 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.056483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.192898 Printed all double excitations greater than 0.052824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6795 % Double Excitation Contribution : 7.3205 % ||T1||/||T2|| : 3.5581 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 | | 0.296665 | | 2 3 | 2 1 | 41 | | 0.592321 | | 3 2 | 1 1 | 25 | | 0.296633 | | 3 2 | 2 1 | 26 | | 0.592262 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012508 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012509 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013627 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013142 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013143 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013629 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.010892 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.019569 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.023851 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.032136 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.021198 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.011624 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.014370 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.022862 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.019830 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.012077 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.010967 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.014571 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.034203 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.026214 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.025541 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.045733 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.045854 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.039773 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017626 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.025116 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.034331 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.012206 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.011713 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.011768 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011801 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.021995 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.013896 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.011367 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.012098 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.012751 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.011629 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.014375 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.022865 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.013787 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014575 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.024900 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.025540 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.045738 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.045861 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.039779 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017628 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.025118 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.034334 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.017447 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.020277 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.028597 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.017827 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.012459 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020340 | | 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | -0.011372 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.023134 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.015263 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.020162 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.024898 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017452 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.020281 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.028596 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.017828 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.019831 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.012078 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.028827 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.050539 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.052198 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.044213 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019161 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.028595 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.039247 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.021995 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.013893 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.011363 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.012097 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012752 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.013786 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014574 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.028827 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.050533 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.052189 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.044206 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019159 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.028592 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.039244 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.010889 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.012463 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020343 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.019574 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.023855 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.032136 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.021198 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.010968 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.014573 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.034209 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.026218 | | 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | -0.011373 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.023136 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.015264 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.020163 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.011769 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011803 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.012206 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.011714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192540 Printed all double excitations greater than 0.010823 ******************************************************************************* -------------------------- 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 0.3173221812 8.6347757915 2 0.3201646655 8.7121237240 3 0.3951840486 10.7535049794 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.933856389541901 @@ 4 2 -106.931013905239325 @@ 4 3 -106.855994522187899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5427 % Double Excitation Contribution (+/-): 0.7221 % / 1.7353 % ||T1||/||T2|| : 6.3003 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 | | 0.609623 | | 2 3 | 2 1 | 41 | | -0.308850 | | 3 2 | 1 1 | 25 | | 0.609732 | | 3 2 | 2 1 | 26 | | -0.308907 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006470 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006469 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006831 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007010 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007008 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006830 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.006284 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007265 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.007050 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007569 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.007662 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010349 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015150 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023928 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.028154 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.021687 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010524 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014472 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021009 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006768 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007414 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.006456 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009436 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008067 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010096 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007596 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009842 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006586 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006524 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007959 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007958 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007183 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007559 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.017251 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.018794 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012834 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013466 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006465 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011063 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011577 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.008102 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008772 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009961 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010857 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.012049 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012620 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010522 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014469 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021006 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014271 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009434 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010093 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009839 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006523 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007957 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013398 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014273 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021166 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022115 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.024929 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016900 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.018976 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009457 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009765 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011974 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012588 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.017538 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018447 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006283 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007264 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013396 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021163 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024925 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.018972 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010324 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011534 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010718 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007392 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009225 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007184 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.007560 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017255 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.018798 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012837 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013469 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006466 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011065 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011579 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.008104 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008773 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009963 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010859 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.012051 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012622 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010326 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011537 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010721 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007393 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009226 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007049 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007568 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.007661 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010347 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009764 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012586 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018444 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015147 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023925 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028149 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.021682 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006766 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007412 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006455 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022111 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008064 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009455 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011972 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006585 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016897 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.007594 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.017535 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.006270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4124 % Double Excitation Contribution (+/-): 0.7537 % / 1.8339 % ||T1||/||T2|| : 6.1356 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 | | 0.619757 | | 2 3 | 2 1 | 41 | | -0.295860 | | 3 2 | 1 1 | 25 | | -0.619602 | | 3 2 | 2 1 | 26 | | 0.295790 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006585 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006587 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006958 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006958 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006960 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006960 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007406 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007182 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007713 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.007805 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.010545 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.017574 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.025341 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.029012 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.022301 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010743 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.014770 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021433 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006483 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007122 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009663 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.008126 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009784 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007781 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009700 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006602 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007757 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007515 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007345 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007721 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.017627 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.019206 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013101 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013738 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006602 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011275 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011802 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.008274 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008960 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010166 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011078 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.012280 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012862 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010746 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014774 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021438 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015053 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009664 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009787 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009703 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007516 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014000 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015049 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021882 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.023075 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.025553 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017550 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.019353 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009838 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009919 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012318 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012729 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.017970 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.018728 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007408 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014003 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021886 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025559 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019358 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008112 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011339 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011498 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010646 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007169 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008884 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.007343 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007720 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.017622 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.019201 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013097 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013734 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006600 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011272 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011799 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.008272 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008957 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010164 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011076 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.012278 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012859 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008112 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011337 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011495 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010644 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007168 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008882 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007183 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007715 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.007807 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010548 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009921 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012732 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018733 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017578 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.025346 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029019 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022307 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006485 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007124 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023081 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008128 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009841 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012321 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006603 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017555 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.007783 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.017974 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.006434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3338 % Double Excitation Contribution (+/-): 0.8235 % / 1.8427 % ||T1||/||T2|| : 6.0420 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 | | 0.320171 | | 2 3 | 2 1 | 41 | | 0.595781 | | 3 2 | 1 1 | 25 | | 0.320086 | | 3 2 | 2 1 | 26 | | 0.595619 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006591 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006837 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006839 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006593 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009299 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015222 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.017315 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.012022 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007719 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012269 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.007362 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009937 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006593 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.007259 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.015724 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.017123 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.012277 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.013113 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.014423 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019272 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.021189 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.022918 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.013795 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.018879 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008897 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008899 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.012166 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012677 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.016417 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017253 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010923 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011825 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007230 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007521 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.006548 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006902 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007722 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012272 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006910 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | 0.006821 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.007297 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.011904 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.012478 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.023787 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.014423 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019276 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.022926 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.018887 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008901 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012680 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017256 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008165 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.023783 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013318 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014317 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.015408 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011202 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.010222 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.006689 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009914 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010910 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.010996 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011572 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (+) 12483 | 0.007016 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.007653 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.009248 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.010103 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.011902 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.012476 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008169 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013322 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.015412 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.010224 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.007363 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009939 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016078 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021697 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.026110 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.021118 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009670 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.014425 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019732 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010920 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.011823 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007228 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007520 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006546 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006900 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006909 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | 0.006820 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.007296 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016079 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021692 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.026100 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.021109 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009668 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.014421 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019728 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.006691 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010914 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009304 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015227 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.017319 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012024 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006595 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007261 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.015730 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.017129 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.012281 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.013118 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.010998 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011574 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (+) 14613 | 0.007017 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.007654 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.009249 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.010105 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014321 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.021196 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008900 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.012168 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011204 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.013801 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009917 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.016420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.006531 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 : -107.2511785707627610 Iter. 1: Coupled cluster CCSD energy : -107.2437976171199665 Iter. 2: Coupled cluster CCSD energy : -107.2469411432904991 Iter. 3: Coupled cluster CCSD energy : -107.2484523475178975 Iter. 4: Coupled cluster CCSD energy : -107.2483405774317760 Iter. 5: Coupled cluster CCSD energy : -107.2483097454874041 Iter. 6: Coupled cluster CCSD energy : -107.2483007509100048 Iter. 7: Coupled cluster CCSD energy : -107.2482945105384289 Iter. 8: Coupled cluster CCSD energy : -107.2482917951305836 Iter. 9: Coupled cluster CCSD energy : -107.2482918782253591 Iter. 10: Coupled cluster CCSD energy : -107.2482918884237080 Iter. 11: Coupled cluster CCSD energy : -107.2482919030248922 Iter. 12: Coupled cluster CCSD energy : -107.2482919047169077 CCSD energy converged to within 0.10D-07 is -107.248291904717 Final 2-norm of the CC vector function: 5.37446829D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9376722459 Total RSTAR energy: -107.2511785708 Total CCSD energy: -107.2482919047 +--------------------------------------------+ ! 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 0.2778681113 7.5611759354 2 0.3467116240 9.4345032117 3 0.3596449302 9.7864363756 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.970423793448077 @@ 1 2 -106.901580280681344 @@ 1 3 -106.888646974489419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4424 % Double Excitation Contribution : 4.5576 % ||T1||/||T2|| : 4.5762 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 | | 0.835849 | | 1 1 | 2 4 | 86 | | 0.338978 | | 1 1 | 3 4 | 87 | | -0.275338 | | 1 1 | 4 4 | 88 | | 0.219599 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.044594 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.044594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4672 % Double Excitation Contribution : 4.5328 % ||T1||/||T2|| : 4.5893 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 | | 0.579576 | | 2 2 | 2 1 | 114 | | -0.339258 | | 3 3 | 1 1 | 128 | | -0.579576 | | 3 3 | 2 1 | 129 | | 0.339258 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.043708 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.043708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195415 Printed all double excitations greater than 0.042581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5063 % Double Excitation Contribution : 4.4937 % ||T1||/||T2|| : 4.6101 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 | | 0.236856 | | 1 1 | 2 4 | 86 | | -0.670973 | | 1 1 | 3 4 | 87 | | -0.313461 | | 1 1 | 6 4 | 90 | | 0.205395 | | 2 2 | 1 1 | 113 | | 0.338600 | | 3 3 | 1 1 | 128 | | 0.338600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 3 | 86 58 | 3713 | 0.008746 | | 1 1 1 1 | 16 2 4 3 | 100 58 | 5008 | -0.014571 | | 1 1 1 1 | 18 2 4 3 | 102 58 | 5209 | -0.010655 | | 1 1 1 1 | 2 4 4 3 | 86 60 | 3715 | 0.010923 | | 1 1 1 1 | 2 6 4 3 | 86 62 | 3717 | -0.015693 | | 1 1 1 1 | 2 8 4 3 | 86 64 | 3719 | -0.014811 | | 1 1 1 1 | 2 13 4 3 | 86 69 | 3724 | -0.019033 | | 1 1 1 1 | 3 13 4 3 | 87 69 | 3810 | -0.008899 | | 1 1 1 1 | 2 15 4 3 | 86 71 | 3726 | -0.010114 | | 1 1 1 1 | 2 16 4 3 | 86 72 | 3727 | -0.011311 | | 1 1 1 1 | 2 19 4 3 | 86 75 | 3730 | 0.011057 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.011408 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.009806 | | 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | 0.010399 | | 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | -0.011432 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.009759 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.009516 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | -0.009082 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.038326 | | 1 1 1 1 | 8 2 4 4 | 92 86 | 4272 | 0.025106 | | 1 1 1 1 | 10 2 4 4 | 94 86 | 4457 | 0.016017 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.026218 | | 1 1 1 1 | 13 2 4 4 | 97 86 | 4742 | -0.025328 | | 1 1 1 1 | 14 2 4 4 | 98 86 | 4839 | -0.024566 | | 1 1 1 1 | 15 2 4 4 | 99 86 | 4937 | 0.029521 | | 1 1 1 1 | 16 2 4 4 | 100 86 | 5036 | -0.010860 | | 1 1 1 1 | 20 2 4 4 | 104 86 | 5442 | 0.011246 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.018061 | | 1 1 1 1 | 8 3 4 4 | 92 87 | 4273 | 0.012329 | | 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | -0.013068 | | 1 1 1 1 | 13 3 4 4 | 97 87 | 4743 | -0.010864 | | 1 1 1 1 | 14 3 4 4 | 98 87 | 4840 | -0.011416 | | 1 1 1 1 | 15 3 4 4 | 99 87 | 4938 | 0.014429 | | 1 1 1 1 | 6 6 4 4 | 90 90 | 4095 | 0.011722 | | 1 1 1 1 | 13 6 4 4 | 97 90 | 4746 | 0.010810 | | 1 1 1 1 | 14 6 4 4 | 98 90 | 4843 | 0.008574 | | 2 1 2 1 | 10 2 1 3 | 122 58 | 7439 | -0.015654 | | 2 1 2 1 | 1 13 1 3 | 113 69 | 6397 | 0.009889 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.010917 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.012518 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.011715 | | 2 1 2 1 | 8 1 1 4 | 120 85 | 7225 | -0.009337 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.011808 | | 2 1 2 1 | 1 2 1 4 | 113 86 | 6414 | 0.013225 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.025811 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.037050 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.027931 | | 2 1 2 1 | 7 2 1 4 | 119 86 | 7107 | 0.020538 | | 2 1 2 1 | 8 2 1 4 | 120 86 | 7226 | 0.022727 | | 2 1 2 1 | 9 2 1 4 | 121 86 | 7346 | -0.036270 | | 2 1 2 1 | 11 2 1 4 | 123 86 | 7589 | -0.010206 | | 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.012601 | | 2 1 2 1 | 3 3 1 4 | 115 87 | 6642 | 0.016630 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.013921 | | 2 1 2 1 | 7 3 1 4 | 119 87 | 7108 | 0.008934 | | 2 1 2 1 | 8 3 1 4 | 120 87 | 7227 | 0.011177 | | 2 1 2 1 | 9 3 1 4 | 121 87 | 7347 | -0.016396 | | 2 1 2 1 | 1 4 1 4 | 113 88 | 6416 | 0.008481 | | 2 1 2 1 | 2 4 1 4 | 114 88 | 6529 | -0.008754 | | 2 1 2 1 | 1 6 1 4 | 113 90 | 6418 | 0.008843 | | 2 1 2 1 | 3 6 1 4 | 115 90 | 6645 | -0.009625 | | 2 1 2 1 | 9 6 1 4 | 121 90 | 7350 | 0.012000 | | 2 1 2 1 | 1 8 1 4 | 113 92 | 6420 | -0.010406 | | 2 1 2 1 | 1 12 1 4 | 113 96 | 6424 | 0.009406 | | 2 1 2 1 | 1 14 1 4 | 113 98 | 6426 | 0.009366 | | 2 1 2 1 | 1 15 1 4 | 113 99 | 6427 | -0.010855 | | 3 1 3 1 | 10 2 1 3 | 137 58 | 9374 | -0.015654 | | 3 1 3 1 | 1 13 1 3 | 128 69 | 8197 | 0.009889 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.010917 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.012518 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.011715 | | 3 1 3 1 | 8 1 1 4 | 135 85 | 9130 | -0.009337 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.011808 | | 3 1 3 1 | 1 2 1 4 | 128 86 | 8214 | 0.013225 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.025811 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.037050 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.027931 | | 3 1 3 1 | 7 2 1 4 | 134 86 | 8997 | 0.020538 | | 3 1 3 1 | 8 2 1 4 | 135 86 | 9131 | 0.022727 | | 3 1 3 1 | 9 2 1 4 | 136 86 | 9266 | -0.036270 | | 3 1 3 1 | 11 2 1 4 | 138 86 | 9539 | -0.010206 | | 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.012601 | | 3 1 3 1 | 3 3 1 4 | 130 87 | 8472 | 0.016630 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.013921 | | 3 1 3 1 | 7 3 1 4 | 134 87 | 8998 | 0.008934 | | 3 1 3 1 | 8 3 1 4 | 135 87 | 9132 | 0.011177 | | 3 1 3 1 | 9 3 1 4 | 136 87 | 9267 | -0.016396 | | 3 1 3 1 | 1 4 1 4 | 128 88 | 8216 | 0.008481 | | 3 1 3 1 | 2 4 1 4 | 129 88 | 8344 | -0.008754 | | 3 1 3 1 | 1 6 1 4 | 128 90 | 8218 | 0.008843 | | 3 1 3 1 | 3 6 1 4 | 130 90 | 8475 | -0.009625 | | 3 1 3 1 | 9 6 1 4 | 136 90 | 9270 | 0.012000 | | 3 1 3 1 | 1 8 1 4 | 128 92 | 8220 | -0.010406 | | 3 1 3 1 | 1 12 1 4 | 128 96 | 8224 | 0.009406 | | 3 1 3 1 | 1 14 1 4 | 128 98 | 8226 | 0.009366 | | 3 1 3 1 | 1 15 1 4 | 128 99 | 8227 | -0.010855 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.010940 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.022995 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.024465 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.020182 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.011179 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.015502 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.022350 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.011543 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.010641 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.008805 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.017658 | | 3 2 3 2 | 2 1 1 1 | 129 113 | 8369 | 0.018242 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.019156 | | 3 2 3 2 | 4 1 1 1 | 131 113 | 8628 | -0.015505 | | 3 2 3 2 | 7 1 1 1 | 134 113 | 9024 | -0.008713 | | 3 2 3 2 | 8 1 1 1 | 135 113 | 9158 | -0.011536 | | 3 2 3 2 | 9 1 1 1 | 136 113 | 9293 | 0.016955 | | 3 2 3 2 | 1 2 1 1 | 128 114 | 8242 | 0.018242 | | 3 2 3 2 | 2 2 1 1 | 129 114 | 8370 | -0.012977 | | 3 2 3 2 | 3 2 1 1 | 130 114 | 8499 | 0.008522 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.019156 | | 3 2 3 2 | 2 3 1 1 | 129 115 | 8371 | 0.008522 | | 3 2 3 2 | 1 4 1 1 | 128 116 | 8244 | -0.015505 | | 3 2 3 2 | 1 7 1 1 | 128 119 | 8247 | -0.008713 | | 3 2 3 2 | 1 8 1 1 | 128 120 | 8248 | -0.011536 | | 3 2 3 2 | 1 9 1 1 | 128 121 | 8249 | 0.016955 | | 3 3 3 3 | 1 1 1 1 | 128 128 | 8256 | -0.010940 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.022995 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.024465 | | 3 3 3 3 | 4 1 1 1 | 131 128 | 8643 | -0.020182 | | 3 3 3 3 | 7 1 1 1 | 134 128 | 9039 | -0.011179 | | 3 3 3 3 | 8 1 1 1 | 135 128 | 9173 | -0.015502 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.022350 | | 3 3 3 3 | 3 2 1 1 | 130 129 | 8514 | 0.011543 | | 3 3 3 3 | 4 2 1 1 | 131 129 | 8644 | 0.010641 | | 3 3 3 3 | 9 2 1 1 | 136 129 | 9309 | -0.008805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.008479 -------------------------- 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 0.2761332542 7.5139680742 2 0.3360959917 9.1456371622 3 0.3429049121 9.3309173105 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.972158650480736 @@ 1 2 -106.912195912994164 @@ 1 3 -106.905386992620862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3621 % Double Excitation Contribution (+/-): 0.4888 % / 1.1492 % ||T1||/||T2|| : 7.7494 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 | | 0.839830 | | 1 1 | 2 4 | 86 | | 0.353131 | | 1 1 | 3 4 | 87 | | -0.276252 | | 1 1 | 4 4 | 88 | | 0.234236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.005951 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.005925 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.010389 | | 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | -0.005995 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.008913 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | 0.006243 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | 0.006755 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006450 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.008737 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.009746 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.011587 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | -0.007500 | | 1 1 1 1 | 1 16 4 3 | 85 72 | (-) 3642 | -0.006299 | | 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.007001 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.005138 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.007333 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.019635 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.016754 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | -0.008452 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.017708 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.012179 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.014254 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | -0.019853 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.008219 | | 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | -0.007138 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.007682 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.007105 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.007122 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.005411 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.006012 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.008152 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.006031 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.005798 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.006558 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007311 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.005626 | | 1 1 1 1 | 15 4 4 4 | 99 88 | (-) 4939 | -0.005358 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009724 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.008911 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.011003 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.015161 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018686 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.018619 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.022479 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.016770 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.020433 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009184 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.012094 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.013641 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.016508 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017336 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021185 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005619 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006405 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.005361 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007683 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.007444 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.009588 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.006230 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.008310 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.005280 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.005393 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.006739 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007328 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.009061 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.005303 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.006617 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.005473 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006696 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.006513 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.007896 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.005493 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.006396 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.006295 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.006172 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.005744 | | 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | 0.005679 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009724 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.008911 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.011003 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.015161 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018686 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.018619 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.022479 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.016770 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.020433 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009184 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.012094 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.013641 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.016508 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017336 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021185 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005619 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006405 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.005361 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007683 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.007444 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.009588 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.006230 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.008310 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.005280 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.005393 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.006739 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007328 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.009061 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.005303 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.006617 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.005473 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006696 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.006513 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.007896 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.005493 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.006396 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.006295 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.006172 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.005744 | | 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | 0.005679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.005119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6879 % Double Excitation Contribution (+/-): 0.4770 % / 0.8351 % ||T1||/||T2|| : 8.6727 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 | | 0.549105 | | 2 2 | 2 1 | 114 | | -0.372247 | | 3 3 | 1 1 | 128 | | 0.549105 | | 3 3 | 2 1 | 129 | | -0.372247 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005333 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | 0.004724 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005710 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.004910 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.007978 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005094 | | 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | -0.004730 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.009350 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.010206 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.005953 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.005724 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.007582 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.008258 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.005434 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.005796 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.006880 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.007743 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.005182 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.005561 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.005053 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.006248 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.006309 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.007531 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.007777 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.008927 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.005686 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006349 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005333 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.004724 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005710 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.004910 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.007978 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005094 | | 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | -0.004730 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.009350 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.010206 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.005953 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.005724 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.007582 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.008258 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.005434 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.005796 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.006880 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007743 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.005182 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005561 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.005053 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006248 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.006309 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.007531 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.007777 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.008927 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005686 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006349 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008836 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016319 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013964 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.008852 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.012424 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017915 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008204 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007867 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.005587 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008617 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011174 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005003 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.012593 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014469 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.007048 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.014416 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.012968 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.011823 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.010862 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.006085 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.006943 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.008102 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.009360 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.011489 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.013642 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014469 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.007048 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014412 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010623 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.006450 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010322 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.006178 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.006356 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006586 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007127 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008324 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.014416 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.012968 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010623 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.006450 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007209 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | -0.004709 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.011823 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.010862 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010322 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.006178 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | -0.004709 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006151 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006085 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.006943 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.008102 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.009360 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006356 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.006586 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.011489 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.013642 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007127 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008324 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.008836 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.016319 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.013964 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.008852 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.012424 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.017915 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008204 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007867 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005587 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008617 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011174 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005003 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006287 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006842 | | 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | 0.004695 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006842 | | 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | -0.004695 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006287 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006842 | | 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | -0.004695 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006842 | | 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | -0.004695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.004582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5872 % Double Excitation Contribution (+/-): 0.3195 % / 1.0933 % ||T1||/||T2|| : 8.3536 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 | | -0.573404 | | 2 2 | 2 1 | 114 | | 0.357901 | | 3 3 | 1 1 | 128 | | 0.573404 | | 3 3 | 2 1 | 129 | | -0.357901 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.005759 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.004781 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006142 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005010 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.008451 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005071 | | 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | 0.004999 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009434 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011106 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.005114 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.006093 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.007632 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.008753 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.004894 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.005791 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007093 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008163 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.004806 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005483 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.005269 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.006605 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006508 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.007907 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007984 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.009370 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.005294 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006189 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005759 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.004781 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006142 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005010 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008451 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005071 | | 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | -0.004999 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.009434 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.011106 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.005114 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006093 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.007632 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.008753 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.004894 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.005791 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007093 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008163 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.004806 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005483 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.005269 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006605 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.006508 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.007907 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.007984 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009370 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005294 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006189 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009709 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.017533 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014906 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.009345 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.013078 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.018824 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008345 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007901 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.005500 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.008459 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010859 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.015118 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.006723 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.017135 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.012065 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.017318 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.009881 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.014383 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.006319 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.007517 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.008169 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.010268 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.011901 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.014521 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.006723 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.017135 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.016164 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.005649 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011831 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.005461 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.011489 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.005609 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.007258 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.006646 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.008316 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.012065 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.017318 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.005649 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011831 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.007502 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | 0.004959 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.009881 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.014383 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.005461 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.011489 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | 0.004959 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.006481 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006319 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.007517 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.008169 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.010268 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.005609 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007258 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.011901 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014521 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006646 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008316 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.009709 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.017533 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.014906 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009345 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.013078 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018824 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008345 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007901 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005500 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008459 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010859 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006581 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007152 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007039 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006581 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007039 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.004754 ******************************************************************************* -------------------------- 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 0.2809975675 7.6463327712 2 0.3456951286 9.4068429632 3 0.3632308354 9.8840138194 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.967294337222199 @@ 2 2 -106.902596776142161 @@ 2 3 -106.885061069301670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2819 % Double Excitation Contribution : 4.7181 % ||T1||/||T2|| : 4.4939 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 | | 0.840151 | | 1 2 | 2 1 | 62 | | 0.338363 | | 1 2 | 3 1 | 63 | | -0.264383 | | 1 2 | 4 1 | 64 | | 0.221301 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.044489 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.047895 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.056866 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.051959 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.054747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5123 % Double Excitation Contribution : 4.4877 % ||T1||/||T2|| : 4.6134 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 | | 0.814953 | | 2 1 | 2 4 | 47 | | -0.485126 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.045866 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.044470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4785 % Double Excitation Contribution : 4.5215 % ||T1||/||T2|| : 4.5952 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 | | -0.277123 | | 1 2 | 2 1 | 62 | | 0.801396 | | 1 2 | 3 1 | 63 | | 0.369709 | | 1 2 | 4 1 | 64 | | 0.206570 | | 1 2 | 6 1 | 66 | | -0.216552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.057293 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.043590 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.055055 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.044313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042528 ******************************************************************************* -------------------------- 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 0.2779134293 7.5624091008 2 0.3433626138 9.3433720078 3 0.3598610844 9.7923182286 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.970378475454439 @@ 2 2 -106.904929290902842 @@ 2 3 -106.888430820362018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4708 % Double Excitation Contribution (+/-): 0.3796 % / 1.1496 % ||T1||/||T2|| : 8.0247 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 | | 0.838510 | | 1 2 | 2 1 | 62 | | 0.362805 | | 1 2 | 3 1 | 63 | | -0.259939 | | 1 2 | 4 1 | 64 | | 0.247825 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.027641 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.024747 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.027068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.4426 % / 1.1032 % ||T1||/||T2|| : 7.9806 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 | | 0.812995 | | 2 1 | 2 4 | 47 | | -0.504771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008772 | | 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006424 | | 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009467 | | 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005849 | | 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005851 | | 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006420 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005866 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008714 | | 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.013194 | | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.014000 | | 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | 0.018381 | | 2 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.007231 | | 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | 0.006775 | | 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.009469 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.009546 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.016894 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.017412 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.022260 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | -0.014152 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.018400 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.009674 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012223 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.012187 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.014905 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.017461 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.020834 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005449 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006040 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.009131 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.010553 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.014956 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017375 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.018908 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.022238 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.015477 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.018394 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009436 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012045 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.012137 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.014823 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.017335 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.020777 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005347 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006040 | | 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005123 | | 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.005881 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006005 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.006535 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.011328 | | 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.010053 | | 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010589 | | 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.006620 | | 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.008032 | | 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.011817 | | 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | -0.009466 | | 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005351 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | 0.005835 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.009179 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.009896 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.011095 | | 1 1 2 1 | 9 13 1 3 | 69 69 | (+) 6461 | 0.005506 | | 1 1 2 1 | 9 13 1 3 | 69 69 | (-) 6461 | -0.006590 | | 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | -0.006521 | | 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | -0.006035 | | 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | 0.006640 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.005346 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.006919 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.019849 | | 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010316 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.008301 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.012778 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | 0.007815 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | -0.012513 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | 0.005708 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | -0.007103 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | 0.008322 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.010108 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.009802 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.011763 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.005471 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.006495 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009489 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.011182 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.010784 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.013009 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | 0.010506 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | -0.012398 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | 0.005292 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | -0.006932 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | 0.008337 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | -0.009937 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.009647 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.011783 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.015789 | | 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | 0.008735 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | -0.016436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.004973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5134 % Double Excitation Contribution (+/-): 0.3682 % / 1.1184 % ||T1||/||T2|| : 8.1405 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 | | -0.318586 | | 1 2 | 2 1 | 62 | | 0.784022 | | 1 2 | 3 1 | 63 | | 0.376425 | | 1 2 | 4 1 | 64 | | 0.229140 | | 1 2 | 6 1 | 66 | | -0.243532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.026077 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.026636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024385 ******************************************************************************* -------------------------- 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 0.2809975675 7.6463327712 2 0.3456951286 9.4068429632 3 0.3632308354 9.8840138194 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.967294337222214 @@ 3 2 -106.902596776142161 @@ 3 3 -106.885061069301685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2819 % Double Excitation Contribution : 4.7181 % ||T1||/||T2|| : 4.4939 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 | | 0.840151 | | 1 3 | 2 1 | 68 | | 0.338363 | | 1 3 | 3 1 | 69 | | -0.264383 | | 1 3 | 4 1 | 70 | | 0.221301 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.047895 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.056866 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.051959 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.054747 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.044489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5123 % Double Excitation Contribution : 4.4877 % ||T1||/||T2|| : 4.6134 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 | | 0.814953 | | 3 1 | 2 4 | 47 | | -0.485126 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.044470 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.045866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4785 % Double Excitation Contribution : 4.5215 % ||T1||/||T2|| : 4.5952 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 | | -0.277123 | | 1 3 | 2 1 | 68 | | 0.801396 | | 1 3 | 3 1 | 69 | | 0.369709 | | 1 3 | 4 1 | 70 | | 0.206570 | | 1 3 | 6 1 | 72 | | -0.216552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.044313 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.057293 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.043590 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.055055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042528 ******************************************************************************* -------------------------- 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 0.2779134293 7.5624091008 2 0.3433626138 9.3433720078 3 0.3598610844 9.7923182286 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.970378475454453 @@ 3 2 -106.904929290902842 @@ 3 3 -106.888430820362032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4708 % Double Excitation Contribution (+/-): 0.3796 % / 1.1496 % ||T1||/||T2|| : 8.0247 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 | | 0.838510 | | 1 3 | 2 1 | 68 | | 0.362805 | | 1 3 | 3 1 | 69 | | -0.259939 | | 1 3 | 4 1 | 70 | | 0.247825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.027641 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.024747 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.027068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.4426 % / 1.1032 % ||T1||/||T2|| : 7.9806 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 | | 0.812995 | | 3 1 | 2 4 | 47 | | -0.504771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008772 | | 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006424 | | 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009466 | | 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005851 | | 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005849 | | 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006420 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005866 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008714 | | 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.013194 | | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.014000 | | 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | 0.018381 | | 3 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.007231 | | 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | 0.006775 | | 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.010553 | | 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017375 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.022238 | | 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.018394 | | 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012045 | | 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.014823 | | 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.020777 | | 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006040 | | 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.009469 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.009546 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.016894 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.017412 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.022260 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.014152 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.018400 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009674 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012223 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.012187 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.014905 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.017461 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.020834 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005449 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006040 | | 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005123 | | 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.005881 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006005 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.006535 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.011328 | | 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.010053 | | 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010589 | | 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.006620 | | 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.008032 | | 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.011817 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | 0.005835 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.009179 | | 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.006495 | | 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.011182 | | 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | -0.009467 | | 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005351 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.009896 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.011095 | | 1 1 3 1 | 3 13 1 3 | 69 69 | (+) 6461 | 0.005506 | | 1 1 3 1 | 3 13 1 3 | 69 69 | (-) 6461 | -0.006590 | | 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | -0.006521 | | 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | -0.006035 | | 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | 0.006640 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.005346 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.006919 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.019849 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.015789 | | 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | 0.008735 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | -0.016436 | | 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.013009 | | 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | -0.012398 | | 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | -0.006932 | | 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | -0.009937 | | 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.011783 | | 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010316 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.008301 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.012778 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | 0.007815 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | -0.012513 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | 0.005708 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | -0.007103 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | 0.008322 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.010108 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.009802 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.011763 | | 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.005471 | | 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009489 | | 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.010784 | | 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | -0.010506 | | 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.009131 | | 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.014956 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.018908 | | 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | 0.015477 | | 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | -0.005292 | | 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | -0.008337 | | 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.009647 | | 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.009436 | | 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.012137 | | 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.017335 | | 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.004973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5134 % Double Excitation Contribution (+/-): 0.3682 % / 1.1184 % ||T1||/||T2|| : 8.1405 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 | | -0.318586 | | 1 3 | 2 1 | 68 | | 0.784022 | | 1 3 | 3 1 | 69 | | 0.376425 | | 1 3 | 4 1 | 70 | | 0.229140 | | 1 3 | 6 1 | 72 | | -0.243532 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.026077 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.026636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024385 ******************************************************************************* -------------------------- 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 0.3467108675 9.4344826251 2 0.3480642967 9.4713113068 3 0.4282617201 11.6535942080 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.901581037225938 @@ 4 2 -106.900227608032594 @@ 4 3 -106.820030184619981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2935 % Double Excitation Contribution : 4.7065 % ||T1||/||T2|| : 4.4997 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 | | 0.579043 | | 2 3 | 2 1 | 41 | | -0.338951 | | 3 2 | 1 1 | 25 | | 0.579043 | | 3 2 | 2 1 | 26 | | -0.338951 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013313 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013313 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014441 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014310 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014310 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014441 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008777 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011639 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.012419 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017070 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.010087 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020167 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.032011 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.039827 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.033661 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.018895 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.026790 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.038084 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009237 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.009580 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.011376 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.010837 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.012634 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.018004 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.018674 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.018176 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013553 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.015629 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.022358 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.017596 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.009189 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.016410 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.013358 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.015951 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.018851 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.018895 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.026790 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.038084 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009237 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.011601 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012634 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.018004 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.018674 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018176 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013553 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015629 | | 4 1 1 1 | 6 27 2 4 | 12 111 | 14788 | -0.009136 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.017467 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026713 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.032532 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.026976 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.015348 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.020615 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029379 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010283 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.011601 | | 3 1 2 1 | 3 15 1 3 | 27 71 | 12643 | -0.009136 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008777 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011639 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017467 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026713 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.032532 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.026976 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.009580 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013627 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020433 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.022803 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021340 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010395 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.016747 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020689 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.022358 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.017596 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.009189 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.016410 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.013358 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.015951 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.018851 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013627 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020433 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.022803 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.021340 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010395 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.016747 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.020689 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.012419 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017070 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.010087 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015348 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.020615 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029379 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020167 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.032011 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.039827 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.033661 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.011376 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.010837 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195237 Printed all double excitations greater than 0.008678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5319 % Double Excitation Contribution : 4.4681 % ||T1||/||T2|| : 4.6239 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 | | 0.580996 | | 2 3 | 2 1 | 41 | | -0.337474 | | 3 2 | 1 1 | 25 | | -0.580997 | | 3 2 | 2 1 | 26 | | 0.337474 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013364 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013364 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014514 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014514 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008584 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.008584 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014514 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.008584 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014514 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008584 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008735 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011657 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012422 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017119 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.010109 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.017254 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030333 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.039233 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.033157 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.018847 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.026665 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.038039 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.009218 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.009529 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.011365 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.010796 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012160 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.017310 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.018294 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.017748 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.013538 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.015702 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.022461 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.017648 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.009222 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.016473 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.013407 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.016014 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.018921 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.018847 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.026665 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.038039 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009218 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.011584 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012160 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017310 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.018294 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.017748 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013538 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015702 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.017254 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026487 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.032439 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.026925 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.015390 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.020705 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.029547 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.010267 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011584 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008735 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011657 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017254 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026487 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.032439 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.026925 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.009529 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.017310 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.021413 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.020294 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010154 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.016357 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020326 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.022461 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.017648 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.009222 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.016473 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.013407 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.016014 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018921 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.017310 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.021413 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.020294 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.010154 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.016357 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.020326 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.012422 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017119 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.010109 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015389 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.020705 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029547 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.017254 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030333 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.039233 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.033157 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.011365 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.010796 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195481 Printed all double excitations greater than 0.008455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3954 % Double Excitation Contribution : 4.6046 % ||T1||/||T2|| : 4.5517 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 | | 0.362159 | | 2 3 | 2 1 | 41 | | 0.561490 | | 3 2 | 1 1 | 25 | | 0.362143 | | 3 2 | 2 1 | 26 | | 0.561465 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012898 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012899 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.008894 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.009007 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014037 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013865 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.009007 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013866 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.008894 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014038 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011084 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.012547 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.017366 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.025363 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.019314 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.012335 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.015943 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.025165 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.016441 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.010212 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.020526 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.017543 | | 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.008843 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012814 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.028655 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.030171 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.028327 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.014216 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.021262 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.027551 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.012596 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.010013 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.012262 | | 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | 0.009398 | | 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | -0.008957 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.012251 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011419 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.015461 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.010596 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.009850 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.010248 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.010896 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.011511 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.012336 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.015944 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.025166 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011093 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.012186 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.018985 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.012815 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.028656 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.030172 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.028329 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.014216 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.021263 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.027552 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.010751 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.013140 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.020647 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.014358 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.009962 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.011701 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.019664 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.016520 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.011405 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.014918 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.018985 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.010751 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.013141 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.020648 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.014359 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.016441 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.010212 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.016291 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.033130 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.037517 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.034205 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.017746 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.026912 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.036038 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.015460 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.010596 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.009850 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.010247 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.010896 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.011511 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011093 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.012186 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.016290 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.033129 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.037515 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.034203 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.017745 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.026911 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.036037 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011085 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.009963 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.011701 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.019665 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.012547 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.017367 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.025364 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.019314 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.020527 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.017544 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.016521 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.011405 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.014919 | | 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.008844 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.012252 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011419 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.012597 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.010013 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.012262 | | 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | 0.009399 | | 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | -0.008957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.008583 ******************************************************************************* -------------------------- 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 0.3429029587 9.3308641560 2 0.3475273712 9.4567008200 3 0.4262731384 11.5994821469 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.905388946014313 @@ 4 2 -106.900764533560675 @@ 4 3 -106.822018766335546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5872 % Double Excitation Contribution (+/-): 0.3195 % / 1.0933 % ||T1||/||T2|| : 8.3535 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 | | 0.573402 | | 2 3 | 2 1 | 41 | | -0.357901 | | 3 2 | 1 1 | 25 | | 0.573401 | | 3 2 | 2 1 | 26 | | -0.357902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006582 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006582 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007040 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007153 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007153 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007040 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005759 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.004781 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006142 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005010 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008451 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.004999 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008414 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014843 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019279 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016336 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009317 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.013218 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018845 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005071 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.005115 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006094 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.004894 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.005791 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007243 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.005650 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008899 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.005461 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008800 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.005610 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006985 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006647 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008221 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.009434 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011105 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007632 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008753 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007094 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008163 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005269 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006605 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006509 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007908 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007984 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.009369 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009317 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.013218 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018845 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005294 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006189 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006722 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007243 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008899 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008800 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006985 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008221 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.006704 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006722 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012001 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012066 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.015571 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009881 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.012953 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006319 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007544 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.008169 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.010127 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011901 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014499 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.004807 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005483 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005294 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006189 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005759 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006704 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012001 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.015571 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.012953 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005071 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008922 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011277 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010589 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005440 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008733 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010953 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.009434 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.011105 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007632 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008753 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.007094 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.008163 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005269 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006605 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006509 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007908 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.007984 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.009369 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008922 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011277 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010589 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005440 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008733 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010953 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.004781 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006142 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005010 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008451 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.004999 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007544 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.010127 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014499 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008414 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014843 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.019279 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016336 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.005115 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.006094 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.004894 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.005791 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.004807 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005483 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012066 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005650 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006319 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008169 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.005610 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.009881 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005461 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011901 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.004754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5072 % Double Excitation Contribution (+/-): 0.3337 % / 1.1591 % ||T1||/||T2|| : 8.1234 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 | | 0.588342 | | 2 3 | 2 1 | 41 | | -0.344243 | | 3 2 | 1 1 | 25 | | -0.588341 | | 3 2 | 2 1 | 26 | | 0.344242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006778 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006778 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007261 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007261 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007261 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007261 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.005913 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.004907 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006311 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005136 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008667 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005121 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010132 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.016139 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020158 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.017051 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009607 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.013638 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.019403 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.005800 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.005541 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007259 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.005733 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008665 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.005629 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008658 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.005735 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.006676 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006591 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007759 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.009649 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011377 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007805 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008949 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007241 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008346 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005410 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006786 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006676 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008106 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008162 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.009583 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009607 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.013638 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019403 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005057 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.005915 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007229 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007259 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008665 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008658 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006676 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007759 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.007000 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.007229 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012464 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012772 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016075 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.010440 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.013321 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006698 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007732 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.008574 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.010333 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.012413 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.014808 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005248 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.005057 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.005915 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005913 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007000 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012464 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016075 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013321 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006739 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010109 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011478 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010684 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005303 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008547 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010613 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.009649 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011377 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007805 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008949 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007241 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008346 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.005410 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006786 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006676 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008106 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008162 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.009583 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006739 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010109 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011478 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010684 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005303 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008547 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010613 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.004907 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006311 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005136 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008668 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.005121 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007732 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.010333 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014808 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010132 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016139 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020158 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017052 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.005800 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.005541 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005248 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012772 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005733 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006698 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008574 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.005735 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.010440 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005629 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012413 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.004887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4988 % Double Excitation Contribution (+/-): 0.3658 % / 1.1355 % ||T1||/||T2|| : 8.1001 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 | | 0.390152 | | 2 3 | 2 1 | 41 | | 0.552311 | | 3 2 | 1 1 | 25 | | 0.390159 | | 3 2 | 2 1 | 26 | | 0.552322 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006331 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006331 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006765 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006910 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006910 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006765 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.005957 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.005757 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010979 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.013702 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011022 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006644 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.008702 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013515 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008092 | | 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | -0.005019 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008600 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.010156 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007354 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008670 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.008478 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010715 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.011980 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014687 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007672 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012729 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005922 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006947 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008140 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.010239 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.010962 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.013518 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005118 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.005118 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.007117 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.008244 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.005059 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.005709 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.005302 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.005448 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.005830 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.005240 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006197 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006644 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.008702 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013515 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.005466 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.005966 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.007965 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.009376 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013401 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.008478 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010715 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.014687 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012729 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006947 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.010238 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.013518 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013401 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009098 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.009968 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.011184 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.008658 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.008503 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005379 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.005261 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.006470 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008797 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010574 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007083 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008161 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.005625 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.005975 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.007359 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.007965 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.009376 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009098 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.011184 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.008503 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008091 | | 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | -0.005019 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009690 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013559 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.018323 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015794 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008706 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.013064 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.017713 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.007117 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.008244 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.005059 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.005709 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005302 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.005449 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.005830 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005240 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006197 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.005466 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.005966 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009691 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013559 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.018323 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015794 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008706 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.013064 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.017713 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.005957 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005379 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.006470 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010574 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005757 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010979 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.013702 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011022 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008600 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.010155 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007354 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008670 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007083 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008160 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.005625 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.005975 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.007359 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.009968 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011980 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005922 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.005261 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008140 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008657 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007672 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008797 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.010962 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005118 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.005118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.004901 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 : -107.2482919047169077 Iter. 1: Coupled cluster CC3 energy : -107.2570924377628216 Iter. 2: Coupled cluster CC3 energy : -107.2565804711942690 Iter. 3: Coupled cluster CC3 energy : -107.2566843511318666 Iter. 4: Coupled cluster CC3 energy : -107.2567400750033215 Iter. 5: Coupled cluster CC3 energy : -107.2567439260557194 Iter. 6: Coupled cluster CC3 energy : -107.2567392891622120 Iter. 7: Coupled cluster CC3 energy : -107.2567396419261740 Iter. 8: Coupled cluster CC3 energy : -107.2567399656054050 Iter. 9: Coupled cluster CC3 energy : -107.2567398873132873 Iter. 10: Coupled cluster CC3 energy : -107.2567399089883651 Iter. 11: Coupled cluster CC3 energy : -107.2567399131197305 CC3 energy converged to within 0.10D-07 is -107.256739913120 Final 2-norm of the CC vector function: 3.07197011D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9376722459 Total RSTAR energy: -107.2482919047 Total CC3 energy: -107.2567399131 +--------------------------------------------+ ! 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= 0.359645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2741862761 7.4609881047 2 0.3468101395 9.4371839550 3 0.3578286720 9.7370134752 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.982553636996428 @@ 1 2 -106.909929773578256 @@ 1 3 -106.898911241119066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4162 % Double Excitation Contribution : 8.5838 % ||T1||/||T2|| : 3.2634 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 | | 0.819173 | | 1 1 | 2 4 | 86 | | 0.325108 | | 1 1 | 3 4 | 87 | | -0.277147 | | 1 1 | 4 4 | 88 | | 0.211587 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.061325 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068229 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.073812 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.064425 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068229 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.073812 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.064425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6873 % Double Excitation Contribution : 7.3127 % ||T1||/||T2|| : 3.5602 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 | | 0.569534 | | 2 2 | 2 1 | 114 | | -0.336409 | | 3 3 | 1 1 | 128 | | -0.569534 | | 3 3 | 2 1 | 129 | | 0.336409 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063651 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.060046 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063651 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.060046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192549 Printed all double excitations greater than 0.054084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9783 % Double Excitation Contribution : 8.0217 % ||T1||/||T2|| : 3.3862 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 | | 0.223437 | | 1 1 | 2 4 | 86 | | -0.668141 | | 1 1 | 3 4 | 87 | | -0.309065 | | 1 1 | 6 4 | 90 | | 0.200150 | | 2 2 | 1 1 | 113 | | 0.320987 | | 3 3 | 1 1 | 128 | | 0.320987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.057851 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.059834 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.059834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.191811 Printed all double excitations greater than 0.056645 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= 0.357829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274190 7.461102 2 0.346813 9.437265 3 0.357832 9.737096 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 -106.898908198748458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4221 % Double Excitation Contribution : 8.5779 % ||T1||/||T2|| : 3.2646 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 | | 0.819199 | | 1 1 | 2 4 | 86 | | 0.325134 | | 1 1 | 3 4 | 87 | | -0.277145 | | 1 1 | 4 4 | 88 | | 0.211590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.061296 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068188 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.073778 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.064398 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068188 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.073778 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.064398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191230 Printed all double excitations greater than 0.058576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6911 % Double Excitation Contribution : 7.3089 % ||T1||/||T2|| : 3.5612 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 | | 0.569565 | | 2 2 | 2 1 | 114 | | -0.336385 | | 3 3 | 1 1 | 128 | | -0.569565 | | 3 3 | 2 1 | 129 | | 0.336385 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063623 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.060032 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063623 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.060032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192552 Printed all double excitations greater than 0.054070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9832 % Double Excitation Contribution : 8.0168 % ||T1||/||T2|| : 3.3873 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 | | 0.223464 | | 1 1 | 2 4 | 86 | | -0.668154 | | 1 1 | 3 4 | 87 | | -0.309070 | | 1 1 | 6 4 | 90 | | 0.200146 | | 2 2 | 1 1 | 113 | | 0.321000 | | 3 3 | 1 1 | 128 | | 0.321000 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.057827 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.059808 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.059808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.191816 Printed all double excitations greater than 0.056628 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= 0.346813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274207 7.461561 2 0.346810 9.437168 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.909930367004080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4583 % Double Excitation Contribution : 8.5417 % ||T1||/||T2|| : 3.2722 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 | | 0.819371 | | 1 1 | 2 4 | 86 | | 0.325187 | | 1 1 | 3 4 | 87 | | -0.277189 | | 1 1 | 4 4 | 88 | | 0.211628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.061125 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067906 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.073542 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.064224 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067906 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.073542 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.064224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191268 Printed all double excitations greater than 0.058452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7112 % Double Excitation Contribution : 7.2888 % ||T1||/||T2|| : 3.5665 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 | | 0.569670 | | 2 2 | 2 1 | 114 | | -0.336358 | | 3 3 | 1 1 | 128 | | -0.569670 | | 3 3 | 2 1 | 129 | | 0.336358 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063468 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.059927 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063468 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.059927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.192573 Printed all double excitations greater than 0.053996 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274342 7.465238 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274343 7.465246 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.982397144458091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6795 % Double Excitation Contribution : 8.3205 % ||T1||/||T2|| : 3.3194 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 | | 0.820219 | | 1 1 | 2 4 | 86 | | 0.325924 | | 1 1 | 3 4 | 87 | | -0.277212 | | 1 1 | 4 4 | 88 | | 0.212217 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.060052 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066166 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.072088 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.063125 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066166 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.072088 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.063125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191499 Printed all double excitations greater than 0.057691 -------------------------- 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= 0.342905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2728729095 7.4252495811 2 0.3378790870 9.1941576519 3 0.3437607337 9.3542053999 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.983867003612190 @@ 1 2 -106.918860826154798 @@ 1 3 -106.912979179461928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5845 % Double Excitation Contribution (+/-): 1.1904 % / 2.2252 % ||T1||/||T2|| : 5.3177 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 | | 0.834948 | | 1 1 | 2 4 | 86 | | 0.341815 | | 1 1 | 3 4 | 87 | | -0.281918 | | 1 1 | 4 4 | 88 | | 0.227308 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.037490 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.037490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7534 % Double Excitation Contribution (+/-): 0.9629 % / 1.2837 % ||T1||/||T2|| : 6.5964 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 | | 0.549382 | | 2 2 | 2 1 | 114 | | -0.368719 | | 3 3 | 1 1 | 128 | | 0.549382 | | 3 3 | 2 1 | 129 | | -0.368719 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006480 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006642 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008568 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.006356 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.006282 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.006579 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015499 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.016112 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.009218 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008518 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011138 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.011649 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007484 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007748 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008858 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009711 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006426 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006758 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006094 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007350 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007352 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008672 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008617 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.009769 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006247 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006878 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006480 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006642 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008568 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.006356 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006282 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.006579 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015499 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016112 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.009218 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008518 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011138 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011649 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007484 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007748 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008858 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009711 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006426 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006758 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006094 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007350 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007352 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008672 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008617 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009769 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006247 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006878 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013560 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023174 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019255 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010242 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014615 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019634 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011297 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010387 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006366 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.010004 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012048 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024100 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025850 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012027 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023070 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020130 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018505 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016299 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007473 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008431 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010174 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011504 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012887 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015263 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025850 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012027 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023761 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.015796 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.009657 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.014950 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008805 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007698 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007978 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007674 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009135 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023070 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.020130 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.015796 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.009657 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009238 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018505 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016299 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.014950 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008805 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007792 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007473 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008431 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010174 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011504 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007698 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007978 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012887 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015263 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007674 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009135 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013560 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.023174 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019255 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010242 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014615 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019634 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011297 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010387 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006366 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.010004 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012048 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006674 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007293 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007293 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006674 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007293 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.005995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5734 % Double Excitation Contribution (+/-): 0.5783 % / 1.8484 % ||T1||/||T2|| : 6.3411 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 | | -0.571026 | | 2 2 | 2 1 | 114 | | 0.355745 | | 3 3 | 1 1 | 128 | | 0.571026 | | 3 3 | 2 1 | 129 | | -0.355745 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006977 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007137 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009048 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.006444 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.006794 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.015721 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.017495 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.008124 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.009131 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.011277 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012307 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.006894 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.007778 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009140 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.010217 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006710 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006339 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007751 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007567 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009077 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008808 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010228 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006760 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006977 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007137 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009048 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006444 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.006794 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015721 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.017495 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008124 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.009131 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011277 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.012307 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006894 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007778 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009140 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.010217 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006710 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006339 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007751 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007567 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009077 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008808 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010228 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006760 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.014783 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024786 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.020477 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.010786 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.015351 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.020571 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011548 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010482 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.006323 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.009910 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011803 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.026921 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.012135 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.028711 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.019686 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026230 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015579 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.021339 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.007891 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.008940 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010317 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012509 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013440 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016059 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.012135 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.028711 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025278 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.008951 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.016864 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.008158 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.015994 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.007044 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008638 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007440 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.008928 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.019686 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.026230 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.008951 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.016864 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009264 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.015579 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.021339 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.008158 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.015994 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.007954 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007891 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008940 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010317 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012509 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007044 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.008638 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013440 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016059 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007440 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008928 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014783 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.024786 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.020477 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010786 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.015351 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020571 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011548 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010482 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006323 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009910 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011803 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006958 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007594 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007483 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006958 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007483 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.006231 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= 0.343761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272883 7.425526 2 0.337886 9.194340 3 0.343768 9.354391 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.912972346640615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5845 % Double Excitation Contribution (+/-): 1.1904 % / 2.2252 % ||T1||/||T2|| : 5.3177 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 | | 0.834948 | | 1 1 | 2 4 | 86 | | 0.341815 | | 1 1 | 3 4 | 87 | | -0.281918 | | 1 1 | 4 4 | 88 | | 0.227308 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.037490 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.037490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7534 % Double Excitation Contribution (+/-): 0.9629 % / 1.2837 % ||T1||/||T2|| : 6.5964 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 | | 0.549382 | | 2 2 | 2 1 | 114 | | -0.368719 | | 3 3 | 1 1 | 128 | | 0.549382 | | 3 3 | 2 1 | 129 | | -0.368719 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006480 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006642 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008568 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.006356 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.006282 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.006579 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015499 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.016112 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.009218 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008518 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011138 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.011649 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007484 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007748 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008858 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009711 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006426 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006758 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006094 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007350 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007352 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008672 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008617 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.009769 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006247 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006878 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006480 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006642 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008568 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.006356 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006282 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.006579 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015499 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016112 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.009218 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008518 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011138 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011649 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007484 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007748 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008858 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009711 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006426 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006758 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006094 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007350 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007352 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008672 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008617 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009769 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006247 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006878 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013560 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023174 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019255 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010242 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014615 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019634 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011297 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010387 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006366 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.010004 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012048 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024100 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025850 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012027 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023070 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020130 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018505 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016299 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007473 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008431 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010174 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011504 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012887 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015263 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025850 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012027 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023761 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.015796 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.009657 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.014950 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008805 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007698 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007978 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007674 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009135 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023070 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.020130 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.015796 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.009657 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009238 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018505 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016299 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.014950 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008805 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007792 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007473 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008431 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010174 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011504 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007698 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007978 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012887 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015263 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007674 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009135 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013560 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.023174 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019255 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010242 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014615 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019634 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011297 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010387 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006366 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.010004 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012048 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006674 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007293 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007293 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006674 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007293 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.005995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5734 % Double Excitation Contribution (+/-): 0.5783 % / 1.8484 % ||T1||/||T2|| : 6.3411 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 | | -0.571026 | | 2 2 | 2 1 | 114 | | 0.355745 | | 3 3 | 1 1 | 128 | | 0.571026 | | 3 3 | 2 1 | 129 | | -0.355745 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006977 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007137 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009048 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.006444 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.006794 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.015721 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.017495 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.008124 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.009131 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.011277 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012307 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.006894 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.007778 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009140 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.010217 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006710 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006339 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007751 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007567 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009077 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008808 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010228 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006760 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006977 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007137 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009048 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006444 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.006794 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015721 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.017495 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008124 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.009131 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011277 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.012307 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006894 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007778 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009140 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.010217 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006710 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006339 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007751 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007567 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009077 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008808 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010228 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006760 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.014783 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024786 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.020477 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.010786 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.015351 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.020571 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011548 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010482 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.006323 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.009910 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011803 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.026921 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.012135 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.028711 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.019686 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026230 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015579 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.021339 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.007891 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.008940 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010317 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012509 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013440 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016059 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.012135 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.028711 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025278 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.008951 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.016864 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.008158 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.015994 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.007044 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008638 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007440 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.008928 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.019686 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.026230 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.008951 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.016864 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009264 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.015579 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.021339 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.008158 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.015994 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.007954 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007891 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008940 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010317 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012509 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007044 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.008638 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013440 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016059 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007440 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008928 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014783 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.024786 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.020477 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010786 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.015351 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020571 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011548 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010482 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006323 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009910 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011803 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006958 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007594 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007483 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006958 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007483 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.006231 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= 0.337886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272889 7.425691 2 0.337875 9.194052 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.918864695195779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5920 % Double Excitation Contribution (+/-): 1.1874 % / 2.2206 % ||T1||/||T2|| : 5.3238 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 | | 0.834997 | | 1 1 | 2 4 | 86 | | 0.341806 | | 1 1 | 3 4 | 87 | | -0.281911 | | 1 1 | 4 4 | 88 | | 0.227325 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.037437 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.037437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196563 Printed all double excitations greater than 0.036921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7566 % Double Excitation Contribution (+/-): 0.9612 % / 1.2822 % ||T1||/||T2|| : 6.6011 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 | | 0.549403 | | 2 2 | 2 1 | 114 | | -0.368721 | | 3 3 | 1 1 | 128 | | 0.549403 | | 3 3 | 2 1 | 129 | | -0.368721 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006477 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006639 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008567 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.006344 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.006273 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.006568 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015480 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.016092 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.009210 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008510 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011127 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.011639 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007479 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007743 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008852 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009705 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006422 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006755 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006093 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007348 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007351 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008670 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008616 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.009768 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006246 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006877 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006477 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006639 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008567 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.006344 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006273 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.006568 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015480 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016092 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.009210 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008510 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011127 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011639 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007479 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007743 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008852 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009705 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006422 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006755 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006093 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007348 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007351 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008670 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008616 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009768 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006246 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006877 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013541 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023151 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019242 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010239 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014611 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019632 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011287 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010380 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006364 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.010001 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012047 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024062 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025815 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012010 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023045 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020106 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018487 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016285 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007470 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008428 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010170 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011501 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012885 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015261 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025815 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012010 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023735 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.015784 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.009647 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.014939 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008798 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007696 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007975 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007673 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009134 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023045 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.020106 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.015784 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.009647 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009235 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018487 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016285 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.014939 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008798 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007788 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007470 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008428 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010170 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011501 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007696 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007975 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012885 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015261 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007673 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009134 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013541 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.023151 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019242 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010239 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014611 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019632 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011287 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010380 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006364 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.010001 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012047 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006673 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007292 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007292 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006673 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007292 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.005991 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272993 7.428525 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272994 7.428557 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.983745475839527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6880 % Double Excitation Contribution (+/-): 1.1456 % / 2.1664 % ||T1||/||T2|| : 5.4031 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 | | 0.835321 | | 1 1 | 2 4 | 86 | | 0.342149 | | 1 1 | 3 4 | 87 | | -0.281845 | | 1 1 | 4 4 | 88 | | 0.227675 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.036766 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.036766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036398 ******************************************************************************* -------------------------- 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= 0.363231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2797650856 7.6127952319 2 0.3436107852 9.3501250952 3 0.3633718039 9.8878497671 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.976974827551885 @@ 2 2 -106.913129127903289 @@ 2 3 -106.893368109214620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8443 % Double Excitation Contribution : 8.1557 % ||T1||/||T2|| : 3.3558 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 | | 0.823699 | | 1 2 | 2 1 | 62 | | 0.330369 | | 1 2 | 3 1 | 63 | | -0.264306 | | 1 2 | 4 1 | 64 | | 0.218160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064665 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.069705 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.061278 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073359 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.080776 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.071514 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.058582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191671 Printed all double excitations greater than 0.057116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9429 % Double Excitation Contribution : 8.0571 % ||T1||/||T2|| : 3.3781 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 | | 0.799482 | | 2 1 | 2 4 | 47 | | -0.477330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064606 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.072743 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.058807 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062723 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.071536 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.057687 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.060411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.191774 Printed all double excitations greater than 0.056770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4080 % Double Excitation Contribution : 7.5920 % ||T1||/||T2|| : 3.4888 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 | | -0.268607 | | 1 2 | 2 1 | 62 | | 0.788167 | | 1 2 | 3 1 | 63 | | 0.364158 | | 1 2 | 4 1 | 64 | | 0.208915 | | 1 2 | 6 1 | 66 | | -0.212213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062871 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.079478 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.059385 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.059367 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.055283 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.067326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192258 Printed all double excitations greater than 0.055107 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= 0.363372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279765 7.612800 2 0.343611 9.350132 3 0.363372 9.887857 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.893367825308644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8443 % Double Excitation Contribution : 8.1557 % ||T1||/||T2|| : 3.3558 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 | | 0.823699 | | 1 2 | 2 1 | 62 | | 0.330369 | | 1 2 | 3 1 | 63 | | -0.264306 | | 1 2 | 4 1 | 64 | | 0.218160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064665 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.069705 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.061278 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073359 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.080776 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.071514 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.058582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191671 Printed all double excitations greater than 0.057116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9429 % Double Excitation Contribution : 8.0571 % ||T1||/||T2|| : 3.3781 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 | | 0.799482 | | 2 1 | 2 4 | 47 | | -0.477330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064606 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.072743 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.058807 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062723 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.071536 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.057687 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.060411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.191774 Printed all double excitations greater than 0.056770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4080 % Double Excitation Contribution : 7.5920 % ||T1||/||T2|| : 3.4888 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 | | -0.268607 | | 1 2 | 2 1 | 62 | | 0.788167 | | 1 2 | 3 1 | 63 | | 0.364158 | | 1 2 | 4 1 | 64 | | 0.208915 | | 1 2 | 6 1 | 66 | | -0.212213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062871 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.079478 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.059385 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.059367 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.055283 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.067326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192258 Printed all double excitations greater than 0.055107 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= 0.343611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279774 7.613041 2 0.343629 9.350618 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.913111015756670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8943 % Double Excitation Contribution : 8.1057 % ||T1||/||T2|| : 3.3670 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 | | 0.823929 | | 1 2 | 2 1 | 62 | | 0.330451 | | 1 2 | 3 1 | 63 | | -0.264394 | | 1 2 | 4 1 | 64 | | 0.218200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064262 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.069362 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.061027 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073004 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.080464 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.071287 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.058576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.191723 Printed all double excitations greater than 0.056941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9951 % Double Excitation Contribution : 8.0049 % ||T1||/||T2|| : 3.3900 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 | | 0.799763 | | 2 1 | 2 4 | 47 | | -0.477414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064200 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.072387 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.058555 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062305 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.071176 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.057431 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.060139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.191828 Printed all double excitations greater than 0.056586 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279802 7.613811 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.976937507915892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0467 % Double Excitation Contribution : 7.9533 % ||T1||/||T2|| : 3.4020 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 | | 0.824654 | | 1 2 | 2 1 | 62 | | 0.330716 | | 1 2 | 3 1 | 63 | | -0.264546 | | 1 2 | 4 1 | 64 | | 0.218337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063006 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.068305 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.060236 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071922 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.079530 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.070595 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.058541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191882 Printed all double excitations greater than 0.056403 ******************************************************************************* -------------------------- 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= 0.359861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2776964427 7.5565045956 2 0.3418111944 9.3011557383 3 0.3604403859 9.8080818265 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.979043470436480 @@ 2 2 -106.914928718710740 @@ 2 3 -106.896299527183970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1733 % Double Excitation Contribution (+/-): 0.7923 % / 2.0344 % ||T1||/||T2|| : 5.8632 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 | | 0.834872 | | 1 2 | 2 1 | 62 | | 0.355040 | | 1 2 | 3 1 | 63 | | -0.263926 | | 1 2 | 4 1 | 64 | | 0.242751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.035310 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034977 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.039972 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.034851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.033625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0149 % Double Excitation Contribution (+/-): 0.9559 % / 2.0292 % ||T1||/||T2|| : 5.7008 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 | | 0.808947 | | 2 1 | 2 4 | 47 | | -0.500550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036017 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3413 % Double Excitation Contribution (+/-): 0.7386 % / 1.9200 % ||T1||/||T2|| : 6.0509 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 | | -0.305743 | | 1 2 | 2 1 | 62 | | 0.783464 | | 1 2 | 3 1 | 63 | | 0.373408 | | 1 2 | 4 1 | 64 | | 0.232259 | | 1 2 | 6 1 | 66 | | -0.240415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.037024 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.033678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032611 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= 0.360440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277702 7.556656 2 0.341817 9.301318 3 0.360446 9.808223 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.896294323273850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1733 % Double Excitation Contribution (+/-): 0.7923 % / 2.0344 % ||T1||/||T2|| : 5.8632 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 | | 0.834871 | | 1 2 | 2 1 | 62 | | 0.355042 | | 1 2 | 3 1 | 63 | | -0.263924 | | 1 2 | 4 1 | 64 | | 0.242752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.035309 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034977 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.039972 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.034851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.033625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0149 % Double Excitation Contribution (+/-): 0.9559 % / 2.0292 % ||T1||/||T2|| : 5.7008 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 | | 0.808947 | | 2 1 | 2 4 | 47 | | -0.500550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036017 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3413 % Double Excitation Contribution (+/-): 0.7386 % / 1.9200 % ||T1||/||T2|| : 6.0508 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 | | -0.305747 | | 1 2 | 2 1 | 62 | | 0.783463 | | 1 2 | 3 1 | 63 | | 0.373410 | | 1 2 | 4 1 | 64 | | 0.232258 | | 1 2 | 6 1 | 66 | | -0.240414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.037024 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.033678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032611 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= 0.341817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277694 7.556448 2 0.341820 9.301383 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.914920371193460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1917 % Double Excitation Contribution (+/-): 0.7860 % / 2.0223 % ||T1||/||T2|| : 5.8829 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 | | 0.834960 | | 1 2 | 2 1 | 62 | | 0.355075 | | 1 2 | 3 1 | 63 | | -0.263942 | | 1 2 | 4 1 | 64 | | 0.242756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.035147 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034807 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.039826 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.034742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0354 % Double Excitation Contribution (+/-): 0.9482 % / 2.0164 % ||T1||/||T2|| : 5.7211 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 | | 0.809072 | | 2 1 | 2 4 | 47 | | -0.500573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.035847 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.035944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034436 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277683 7.556130 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.979057218843195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2532 % Double Excitation Contribution (+/-): 0.7648 % / 1.9820 % ||T1||/||T2|| : 5.9502 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 | | 0.835219 | | 1 2 | 2 1 | 62 | | 0.355229 | | 1 2 | 3 1 | 63 | | -0.263931 | | 1 2 | 4 1 | 64 | | 0.242874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.034604 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034238 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.039335 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.034370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197234 Printed all double excitations greater than 0.033147 ******************************************************************************* -------------------------- 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= 0.363231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2797650856 7.6127952319 2 0.3436107852 9.3501250952 3 0.3633718039 9.8878497671 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.976974827551899 @@ 3 2 -106.913129127903289 @@ 3 3 -106.893368109214634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8443 % Double Excitation Contribution : 8.1557 % ||T1||/||T2|| : 3.3558 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 | | 0.823699 | | 1 3 | 2 1 | 68 | | 0.330369 | | 1 3 | 3 1 | 69 | | -0.264306 | | 1 3 | 4 1 | 70 | | 0.218160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073359 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.080776 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.071514 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.058582 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064665 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.069705 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.061278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191671 Printed all double excitations greater than 0.057116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9429 % Double Excitation Contribution : 8.0571 % ||T1||/||T2|| : 3.3781 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 | | 0.799482 | | 3 1 | 2 4 | 47 | | -0.477330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062723 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.071536 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.057687 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064606 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.072743 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.058807 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.060411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.191774 Printed all double excitations greater than 0.056770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4080 % Double Excitation Contribution : 7.5920 % ||T1||/||T2|| : 3.4888 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 | | -0.268607 | | 1 3 | 2 1 | 68 | | 0.788167 | | 1 3 | 3 1 | 69 | | 0.364158 | | 1 3 | 4 1 | 70 | | 0.208915 | | 1 3 | 6 1 | 72 | | -0.212213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.055283 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.067326 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062871 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.079478 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.059385 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.059367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192258 Printed all double excitations greater than 0.055107 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= 0.363372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279765 7.612800 2 0.343611 9.350132 3 0.363372 9.887857 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.893367825308658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8443 % Double Excitation Contribution : 8.1557 % ||T1||/||T2|| : 3.3558 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 | | 0.823699 | | 1 3 | 2 1 | 68 | | 0.330369 | | 1 3 | 3 1 | 69 | | -0.264306 | | 1 3 | 4 1 | 70 | | 0.218160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073359 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.080776 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.071514 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.058582 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064665 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.069705 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.061278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191671 Printed all double excitations greater than 0.057116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9429 % Double Excitation Contribution : 8.0571 % ||T1||/||T2|| : 3.3781 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 | | 0.799482 | | 3 1 | 2 4 | 47 | | -0.477330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062723 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.071536 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.057687 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064606 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.072743 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.058807 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.060411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.191774 Printed all double excitations greater than 0.056770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4080 % Double Excitation Contribution : 7.5920 % ||T1||/||T2|| : 3.4888 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 | | -0.268607 | | 1 3 | 2 1 | 68 | | 0.788167 | | 1 3 | 3 1 | 69 | | 0.364158 | | 1 3 | 4 1 | 70 | | 0.208915 | | 1 3 | 6 1 | 72 | | -0.212213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.055283 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.067326 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062871 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.079478 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.059385 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.059367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192258 Printed all double excitations greater than 0.055107 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= 0.343611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279774 7.613041 2 0.343629 9.350618 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.913111015756670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8943 % Double Excitation Contribution : 8.1057 % ||T1||/||T2|| : 3.3670 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 | | 0.823929 | | 1 3 | 2 1 | 68 | | 0.330451 | | 1 3 | 3 1 | 69 | | -0.264394 | | 1 3 | 4 1 | 70 | | 0.218200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073004 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.080464 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.071287 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.058576 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064262 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.069362 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.061027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.191723 Printed all double excitations greater than 0.056941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9951 % Double Excitation Contribution : 8.0049 % ||T1||/||T2|| : 3.3900 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 | | 0.799763 | | 3 1 | 2 4 | 47 | | -0.477414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062305 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.071176 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.057431 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064200 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.072387 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.058555 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.060139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.191828 Printed all double excitations greater than 0.056586 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279802 7.613811 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.976937507915892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0467 % Double Excitation Contribution : 7.9533 % ||T1||/||T2|| : 3.4020 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 | | 0.824654 | | 1 3 | 2 1 | 68 | | 0.330716 | | 1 3 | 3 1 | 69 | | -0.264546 | | 1 3 | 4 1 | 70 | | 0.218337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071922 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.079530 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.070595 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.058541 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063006 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.068305 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.060236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191882 Printed all double excitations greater than 0.056403 ******************************************************************************* -------------------------- 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= 0.359861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2776964427 7.5565045956 2 0.3418111944 9.3011557383 3 0.3604403859 9.8080818265 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.979043470436494 @@ 3 2 -106.914928718710740 @@ 3 3 -106.896299527183984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1733 % Double Excitation Contribution (+/-): 0.7923 % / 2.0344 % ||T1||/||T2|| : 5.8632 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 | | 0.834872 | | 1 3 | 2 1 | 68 | | 0.355040 | | 1 3 | 3 1 | 69 | | -0.263926 | | 1 3 | 4 1 | 70 | | 0.242751 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034977 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.039972 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.034851 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.035310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.033625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0149 % Double Excitation Contribution (+/-): 0.9559 % / 2.0292 % ||T1||/||T2|| : 5.7008 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 | | 0.808947 | | 3 1 | 2 4 | 47 | | -0.500550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036118 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3413 % Double Excitation Contribution (+/-): 0.7386 % / 1.9200 % ||T1||/||T2|| : 6.0509 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 | | -0.305743 | | 1 3 | 2 1 | 68 | | 0.783464 | | 1 3 | 3 1 | 69 | | 0.373408 | | 1 3 | 4 1 | 70 | | 0.232259 | | 1 3 | 6 1 | 72 | | -0.240415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.033678 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.037024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032611 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= 0.360440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277702 7.556656 2 0.341817 9.301318 3 0.360446 9.808223 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.896294323273864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1733 % Double Excitation Contribution (+/-): 0.7923 % / 2.0344 % ||T1||/||T2|| : 5.8632 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 | | 0.834871 | | 1 3 | 2 1 | 68 | | 0.355042 | | 1 3 | 3 1 | 69 | | -0.263924 | | 1 3 | 4 1 | 70 | | 0.242752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034977 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.039972 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.034851 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.035309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.033625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0149 % Double Excitation Contribution (+/-): 0.9559 % / 2.0292 % ||T1||/||T2|| : 5.7008 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 | | 0.808947 | | 3 1 | 2 4 | 47 | | -0.500550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036118 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3413 % Double Excitation Contribution (+/-): 0.7386 % / 1.9200 % ||T1||/||T2|| : 6.0508 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 | | -0.305747 | | 1 3 | 2 1 | 68 | | 0.783463 | | 1 3 | 3 1 | 69 | | 0.373410 | | 1 3 | 4 1 | 70 | | 0.232258 | | 1 3 | 6 1 | 72 | | -0.240414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.033678 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.037024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032611 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= 0.341817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277694 7.556448 2 0.341820 9.301383 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.914920371193460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1917 % Double Excitation Contribution (+/-): 0.7860 % / 2.0223 % ||T1||/||T2|| : 5.8829 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 | | 0.834960 | | 1 3 | 2 1 | 68 | | 0.355075 | | 1 3 | 3 1 | 69 | | -0.263942 | | 1 3 | 4 1 | 70 | | 0.242756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034807 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.039826 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.034742 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.035147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0354 % Double Excitation Contribution (+/-): 0.9482 % / 2.0164 % ||T1||/||T2|| : 5.7211 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 | | 0.809072 | | 3 1 | 2 4 | 47 | | -0.500573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.035944 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.035847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034436 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277683 7.556130 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.979057218843209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2532 % Double Excitation Contribution (+/-): 0.7648 % / 1.9820 % ||T1||/||T2|| : 5.9502 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 | | 0.835219 | | 1 3 | 2 1 | 68 | | 0.355229 | | 1 3 | 3 1 | 69 | | -0.263931 | | 1 3 | 4 1 | 70 | | 0.242874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034238 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.039335 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.034370 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.034604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197234 Printed all double excitations greater than 0.033147 ******************************************************************************* -------------------------- 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= 0.428262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3468131609 9.4372661703 2 0.3482459526 9.4762544168 3 0.4280113519 11.6467813435 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.909926752222162 @@ 4 2 -106.908493960480143 @@ 4 3 -106.828728561191525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1995 % Double Excitation Contribution : 7.8005 % ||T1||/||T2|| : 3.4380 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 | | 0.568100 | | 2 3 | 2 1 | 41 | | -0.335394 | | 3 2 | 1 1 | 25 | | 0.568100 | | 3 2 | 2 1 | 26 | | -0.335394 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013888 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013888 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015139 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015002 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.015002 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015139 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.014037 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014316 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018054 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.030828 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.048116 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.055778 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.046015 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021434 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.031077 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040941 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017660 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.014823 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.018446 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026738 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.026925 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025194 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016432 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.017053 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011899 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013890 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.035739 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.024872 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.011975 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020498 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015569 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018158 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020356 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021434 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.031077 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040941 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012722 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.018446 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026738 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.026925 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025194 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016432 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.017053 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011899 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.029456 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.044170 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.049529 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.040005 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018271 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025063 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.032287 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012751 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.012722 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.014037 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.029456 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.044170 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.049529 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040005 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.018400 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.028391 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.030693 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027953 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011679 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019421 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.022174 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.013890 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.035739 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.024872 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.011975 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.020498 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015569 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018158 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020356 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.018400 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.028391 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.030693 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027953 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011679 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019421 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.022174 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014316 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018054 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018271 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.025063 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.032287 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.030828 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.048116 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.055778 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.046015 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.017660 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.014823 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192041 Printed all double excitations greater than 0.011172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4099 % Double Excitation Contribution : 7.5901 % ||T1||/||T2|| : 3.4893 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 | | 0.570400 | | 2 3 | 2 1 | 41 | | -0.333423 | | 3 2 | 1 1 | 25 | | -0.570400 | | 3 2 | 2 1 | 26 | | 0.333423 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.055488 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.055488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.192260 Printed all double excitations greater than 0.055100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2330 % Double Excitation Contribution : 7.7670 % ||T1||/||T2|| : 3.4460 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 | | 0.356272 | | 2 3 | 2 1 | 41 | | 0.551382 | | 3 2 | 1 1 | 25 | | 0.356258 | | 3 2 | 2 1 | 26 | | 0.551360 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013445 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013445 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014710 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014504 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014504 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014710 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011762 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020113 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029583 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.036941 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.027942 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014219 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.018659 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.027343 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017377 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.013368 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.031983 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.024252 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.023899 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044197 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.045110 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.040260 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016764 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.025632 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.030039 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015536 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.013155 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.014960 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.015954 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.014346 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.025466 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.015451 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012444 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012245 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.012536 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.012330 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014220 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.018660 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027344 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.013260 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.013942 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.020550 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.023900 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044199 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.045111 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.040262 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016765 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.025633 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.030041 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.019355 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025868 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.033113 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.023240 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012126 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.014364 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021880 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020442 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.013048 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.016860 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.020549 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.019356 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025869 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.033114 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.023241 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017377 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.027126 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.047072 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.051776 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.045399 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019990 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.031046 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.038546 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.025465 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.015450 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012444 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012245 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.012535 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012330 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.013259 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.013941 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.027125 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.047071 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.051774 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.045397 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019990 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.031045 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.038544 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011762 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012126 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.014365 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021881 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020113 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029585 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.036943 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.027943 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.013368 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.031984 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.024253 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020443 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.013048 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.016860 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.015954 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.014346 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015537 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.013155 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.014960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192076 Printed all double excitations greater than 0.011148 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= 0.428011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346813 9.437258 2 0.348246 9.476246 3 0.428011 11.646770 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.828728988863006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1995 % Double Excitation Contribution : 7.8005 % ||T1||/||T2|| : 3.4380 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 | | 0.568100 | | 2 3 | 2 1 | 41 | | -0.335393 | | 3 2 | 1 1 | 25 | | 0.568100 | | 3 2 | 2 1 | 26 | | -0.335393 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013888 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013888 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015139 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015002 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.015002 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015139 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.014037 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014316 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018054 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.030828 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.048116 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.055778 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.046015 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021434 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.031077 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040941 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017660 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.014823 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.018446 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026738 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.026925 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025194 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016432 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.017052 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011899 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013890 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.035739 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.024872 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.011976 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020498 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015569 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018158 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020356 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021434 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.031077 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040941 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012722 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.018446 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026738 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.026925 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025194 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016432 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.017052 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011899 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.029456 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.044170 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.049529 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.040005 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018271 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025063 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.032287 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012751 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.012722 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.014037 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.029456 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.044170 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.049529 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040005 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.018400 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.028391 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.030693 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027953 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011679 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019421 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.022174 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.013890 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.035739 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.024872 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.011976 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.020498 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015569 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018158 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020356 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.018400 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.028391 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.030693 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027953 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011679 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019421 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.022174 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014316 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018054 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018271 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.025063 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.032287 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.030828 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.048116 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.055778 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.046015 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.017660 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.014823 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192041 Printed all double excitations greater than 0.011172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4099 % Double Excitation Contribution : 7.5901 % ||T1||/||T2|| : 3.4893 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 | | 0.570400 | | 2 3 | 2 1 | 41 | | -0.333423 | | 3 2 | 1 1 | 25 | | -0.570400 | | 3 2 | 2 1 | 26 | | 0.333423 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.055488 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.055488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.192260 Printed all double excitations greater than 0.055100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2330 % Double Excitation Contribution : 7.7670 % ||T1||/||T2|| : 3.4460 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 | | 0.356271 | | 2 3 | 2 1 | 41 | | 0.551383 | | 3 2 | 1 1 | 25 | | 0.356257 | | 3 2 | 2 1 | 26 | | 0.551360 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013445 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013445 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014710 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014504 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014504 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014710 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011762 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020113 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029583 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.036941 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.027942 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014219 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.018659 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.027343 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017377 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.013368 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.031983 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.024252 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.023899 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044197 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.045110 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.040260 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016764 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.025632 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.030039 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015536 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.013155 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.014960 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.015954 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.014346 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.025466 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.015451 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012444 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012245 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.012536 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.012330 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014220 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.018659 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027344 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.013260 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.013942 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.020550 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.023900 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044199 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.045111 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.040262 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016765 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.025633 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.030041 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.019355 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025868 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.033113 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.023240 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012126 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.014364 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021880 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020442 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.013048 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.016860 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.020549 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.019356 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025869 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.033114 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.023241 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017377 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.027126 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.047072 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.051776 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.045399 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019991 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.031046 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.038546 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.025465 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.015450 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012444 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012245 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.012535 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012330 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.013259 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.013941 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.027125 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.047071 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.051774 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.045397 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019990 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.031045 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.038544 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011762 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012126 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.014365 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021881 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020113 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029585 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.036943 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.027943 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.013368 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.031984 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.024253 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020443 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.013048 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.016860 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.015954 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.014346 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015537 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.013155 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.014960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192076 Printed all double excitations greater than 0.011148 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= 0.348246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346808 9.437136 2 0.348231 9.475847 Converged root to diff. 0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.908508936870788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3677 % Double Excitation Contribution : 7.6323 % ||T1||/||T2|| : 3.4788 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 | | 0.568759 | | 2 3 | 2 1 | 41 | | -0.335544 | | 3 2 | 1 1 | 25 | | 0.568759 | | 3 2 | 2 1 | 26 | | -0.335544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013886 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013886 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015132 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014993 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014993 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015132 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013957 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014268 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018058 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.030201 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047238 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.054996 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.045450 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021358 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.030944 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040905 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017335 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.014659 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.018174 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026322 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.026534 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.024902 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016337 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.017026 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011520 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013566 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.035019 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.024551 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.011866 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020357 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015508 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018112 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020350 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021358 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.030944 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040905 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012704 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.018174 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026322 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.026534 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.024902 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016337 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.017026 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011520 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.028744 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043179 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.048655 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.039375 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018181 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.024916 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.032248 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012669 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.012704 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013957 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028744 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043179 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.048655 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.039375 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.018156 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.028004 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.030329 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027682 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011636 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019337 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.022144 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.013566 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.035019 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.024551 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.011866 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.020357 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015508 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018112 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020350 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.018156 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.028004 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.030329 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027682 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011636 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019337 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.022144 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014268 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018058 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018181 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.024916 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.032248 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.030201 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047238 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.054996 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.045450 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.017335 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.014659 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192216 Printed all double excitations greater than 0.011051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5822 % Double Excitation Contribution : 7.4178 % ||T1||/||T2|| : 3.5329 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 | | 0.571060 | | 2 3 | 2 1 | 41 | | -0.333590 | | 3 2 | 1 1 | 25 | | -0.571060 | | 3 2 | 2 1 | 26 | | 0.333590 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.054689 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.054689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.192439 Printed all double excitations greater than 0.054471 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346811 9.437220 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 -106.909928441580888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3712 % Double Excitation Contribution : 7.6288 % ||T1||/||T2|| : 3.4797 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 | | 0.568757 | | 2 3 | 2 1 | 41 | | -0.335561 | | 3 2 | 1 1 | 25 | | 0.568757 | | 3 2 | 2 1 | 26 | | -0.335561 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013885 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013885 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015131 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014992 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014992 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015131 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013954 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014265 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018054 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.030194 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047224 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.054979 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.045439 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021355 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.030940 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040899 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017329 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.014656 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.018167 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026313 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.026527 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.024896 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016335 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.017023 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011514 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013560 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.035006 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.024544 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.011864 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020353 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015505 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018109 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020346 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021355 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.030940 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040899 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012702 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.018167 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026313 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.026527 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.024896 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016335 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.017023 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011514 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.028729 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043162 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.048639 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.039366 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018178 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.024913 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.032243 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012666 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.012702 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013954 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028729 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043162 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.048639 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.039366 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.018153 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027999 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.030321 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027676 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011635 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019334 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.022141 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.013560 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.035006 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.024544 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.011864 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.020353 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015505 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018109 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020346 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.018153 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027999 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.030321 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027676 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011635 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019334 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.022141 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014265 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018054 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018178 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.024913 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.032243 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.030194 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047224 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.054979 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.045439 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.017329 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.014656 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192220 Printed all double excitations greater than 0.011048 ******************************************************************************* -------------------------- 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= 0.426273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3438055518 9.3554249647 2 0.3478935536 9.4666651505 3 0.4263658597 11.6020052215 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.912934361276371 @@ 4 2 -106.908846359544327 @@ 4 3 -106.830374053449049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5088 % Double Excitation Contribution (+/-): 0.5952 % / 1.8961 % ||T1||/||T2|| : 6.2563 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 | | 0.570894 | | 2 3 | 2 1 | 41 | | -0.355574 | | 3 2 | 1 1 | 25 | | 0.570894 | | 3 2 | 2 1 | 26 | | -0.355574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006966 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006966 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007495 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007604 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007604 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007495 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007024 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007170 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009056 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014637 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023532 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.027664 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022852 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010730 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015565 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020561 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008298 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009298 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006985 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007864 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006435 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012022 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009138 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013187 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008297 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012524 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007097 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008465 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007459 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008971 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006633 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006966 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016113 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017877 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011463 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012482 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009223 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010298 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006378 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007792 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007597 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009110 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008821 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010241 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010730 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015565 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020561 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006770 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012517 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006435 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012022 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013187 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012524 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008465 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008971 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013125 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012517 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021027 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020157 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.024269 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015913 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019635 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007953 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009100 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010406 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012467 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013478 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016148 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006754 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006770 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007024 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013125 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021027 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024269 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019635 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007921 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013765 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015646 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014274 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010178 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011792 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006633 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006966 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.016113 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017877 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011463 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012482 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009223 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010298 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006378 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007792 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007597 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009110 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008821 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010241 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007921 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013765 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.015646 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014274 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010178 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011792 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007170 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009056 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009100 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012467 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016148 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014637 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023532 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027664 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022852 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008298 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009298 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006985 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007864 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006754 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020157 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009138 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007953 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010406 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007097 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015913 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008297 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013478 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.006313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3843 % Double Excitation Contribution (+/-): 0.6306 % / 1.9852 % ||T1||/||T2|| : 6.1017 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 | | 0.584327 | | 2 3 | 2 1 | 41 | | -0.343375 | | 3 2 | 1 1 | 25 | | -0.584327 | | 3 2 | 2 1 | 26 | | 0.343375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007156 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007156 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007706 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007706 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007706 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007706 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007210 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007359 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009275 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.015803 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024701 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.028690 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.023667 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011044 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016021 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021126 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007996 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008999 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006789 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007621 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011854 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009301 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.012832 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008524 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012287 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007317 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008184 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007479 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008526 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006821 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007149 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016549 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.018369 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011757 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012787 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009431 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010539 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006552 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008003 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007794 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009336 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009016 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010467 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011044 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016021 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021126 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006529 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013347 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011854 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012832 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012287 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008184 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008526 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.013557 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013347 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021679 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.021224 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.024978 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.016744 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020159 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008419 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009322 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010927 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012736 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014063 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.016482 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006537 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.006529 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007210 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013557 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021679 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024978 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020159 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009321 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014389 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015708 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014237 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010001 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011481 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006821 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007149 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016549 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018369 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011757 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012787 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009431 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010539 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006552 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008003 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007794 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009336 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009016 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010467 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009321 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014389 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.015708 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014237 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010001 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011481 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007359 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009275 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009322 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012736 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016482 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015803 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024701 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028690 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023667 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007996 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008999 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006789 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007621 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006537 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021224 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009301 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008419 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010927 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007317 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016744 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008524 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014063 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.006469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2662 % Double Excitation Contribution (+/-): 0.7524 % / 1.9815 % ||T1||/||T2|| : 5.9648 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 | | 0.383980 | | 2 3 | 2 1 | 41 | | 0.550939 | | 3 2 | 1 1 | 25 | | 0.383986 | | 3 2 | 2 1 | 26 | | 0.550948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006701 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006701 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007192 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007347 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007347 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007192 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010392 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016868 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019936 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.015488 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007653 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010162 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014684 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008669 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.006705 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.014247 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.015926 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010804 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.012118 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013869 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018819 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.019818 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.022247 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.011806 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.018892 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007446 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008299 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.010249 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012512 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012356 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014950 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.006818 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.006799 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.012496 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013658 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007782 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008347 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.006725 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006727 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006659 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007653 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010162 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014684 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.006925 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.008826 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.010277 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025829 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013869 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018819 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.022247 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.018892 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008299 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012512 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014950 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009477 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025830 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015717 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016613 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017946 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014680 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013273 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006712 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007948 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009888 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011785 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.009115 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010202 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006927 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008420 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.008826 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.010277 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009477 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015717 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017946 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013273 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008669 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.014513 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021625 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.025694 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.021871 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009965 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.015334 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019257 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.012496 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.013658 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007782 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008348 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006725 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006727 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006659 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.006925 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.014513 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021625 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.025694 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.021871 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009965 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.015335 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019257 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007948 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011785 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010392 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016868 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.019936 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.015488 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006705 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.014247 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.015926 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010804 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.012117 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.009115 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010202 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006927 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008420 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016612 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.019818 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007446 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006712 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.010249 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014679 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.011805 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009887 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012355 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.006817 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.006799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.006614 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= 0.426366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343806 9.355447 2 0.347894 9.466687 3 0.426367 11.602028 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.830373204902003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5088 % Double Excitation Contribution (+/-): 0.5952 % / 1.8961 % ||T1||/||T2|| : 6.2563 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 | | 0.570893 | | 2 3 | 2 1 | 41 | | -0.355575 | | 3 2 | 1 1 | 25 | | 0.570893 | | 3 2 | 2 1 | 26 | | -0.355575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006966 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006966 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007495 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007604 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007604 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007495 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007024 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007170 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009056 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014636 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023532 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.027664 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022852 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010730 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015565 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020561 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008298 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009298 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006985 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007864 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006435 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012022 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009138 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013187 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008297 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012524 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007097 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008465 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007459 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008971 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006633 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006966 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016113 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017877 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011463 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012482 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009223 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010298 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006378 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007792 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007597 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009110 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008821 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010241 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010730 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015565 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020561 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006770 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012517 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006435 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012022 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013187 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012524 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008465 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008971 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013125 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012517 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021027 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020157 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.024269 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015913 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019635 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007953 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009100 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010406 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012467 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013478 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016148 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006754 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006770 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007024 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013125 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021027 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024269 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019635 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007921 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013765 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015646 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014274 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010178 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011792 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006633 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006966 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.016113 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017877 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011463 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012482 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009223 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010298 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006378 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007792 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007597 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009110 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008821 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010241 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007921 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013765 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.015646 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014274 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010178 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011792 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007170 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009056 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009100 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012467 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016148 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014636 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023532 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027664 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022852 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008298 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009298 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006985 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007864 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006754 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020157 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009138 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007953 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010406 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007097 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015913 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008297 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013478 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.006313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3843 % Double Excitation Contribution (+/-): 0.6306 % / 1.9852 % ||T1||/||T2|| : 6.1017 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 | | 0.584327 | | 2 3 | 2 1 | 41 | | -0.343375 | | 3 2 | 1 1 | 25 | | -0.584327 | | 3 2 | 2 1 | 26 | | 0.343375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007156 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007156 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007706 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007706 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007706 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007706 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007210 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007359 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009275 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.015803 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024701 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.028690 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.023667 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011044 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016021 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021126 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007996 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008999 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006789 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007621 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011854 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009301 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.012832 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008524 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012287 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007317 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008184 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007479 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008526 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006821 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007149 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016549 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.018369 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011757 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012787 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009431 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010539 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006552 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008003 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007794 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009336 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009016 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010467 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011044 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016021 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021126 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006529 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013347 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011854 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012832 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012287 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008184 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008526 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.013557 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013347 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021679 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.021224 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.024978 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.016744 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020159 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008419 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009322 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010927 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012736 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014063 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.016482 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006537 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.006529 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007210 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013557 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021679 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024978 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020159 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009321 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014389 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015708 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014237 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010001 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011481 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006821 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007149 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016549 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018369 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011757 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012787 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009431 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010539 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006552 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008003 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007794 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009336 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009016 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010467 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009321 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014389 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.015708 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014237 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010001 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011481 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007359 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009275 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009322 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012736 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016482 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015803 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024701 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028690 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023667 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007996 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008999 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006789 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007621 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006537 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021224 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009301 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008419 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010927 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007317 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016744 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008524 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014063 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.006469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2662 % Double Excitation Contribution (+/-): 0.7524 % / 1.9815 % ||T1||/||T2|| : 5.9648 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 | | 0.383981 | | 2 3 | 2 1 | 41 | | 0.550938 | | 3 2 | 1 1 | 25 | | 0.383987 | | 3 2 | 2 1 | 26 | | 0.550947 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006701 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006701 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007192 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007347 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007347 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007192 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010392 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016868 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019936 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.015488 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007653 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010162 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014684 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008669 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.006705 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.014247 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.015926 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010804 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.012118 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013869 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018819 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.019818 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.022247 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.011806 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.018892 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007446 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008299 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.010249 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012512 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012356 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014950 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.006818 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.006799 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.012496 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013658 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007782 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008347 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.006725 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006727 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006659 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007653 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010162 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014684 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.006925 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.008826 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.010277 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025830 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013869 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018819 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.022247 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.018892 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008299 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012512 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014950 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009477 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025830 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015717 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016613 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017946 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014680 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013273 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006712 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007948 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009888 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011785 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.009115 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010202 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006927 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008420 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.008826 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.010277 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009477 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015717 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017946 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013273 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008669 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.014513 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021625 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.025694 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.021871 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009965 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.015334 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019257 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.012496 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.013658 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007782 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008348 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006725 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006727 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006659 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.006925 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.014513 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021625 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.025694 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.021871 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009965 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.015335 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019257 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007948 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011785 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010392 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016868 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.019936 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.015488 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006705 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.014247 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.015926 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010804 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.012117 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.009115 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010202 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006927 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008420 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016612 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.019818 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007446 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006712 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.010249 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014679 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.011805 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009887 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012355 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.006817 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.006799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.006614 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= 0.347894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343753 9.354000 2 0.347872 9.466069 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.908868280373483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5693 % Double Excitation Contribution (+/-): 0.5794 % / 1.8513 % ||T1||/||T2|| : 6.3356 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 | | 0.571152 | | 2 3 | 2 1 | 41 | | -0.355598 | | 3 2 | 1 1 | 25 | | 0.571152 | | 3 2 | 2 1 | 26 | | -0.355598 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006960 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006960 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007485 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007596 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007596 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007485 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006983 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007143 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009054 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014269 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023061 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.027258 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022554 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010687 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015488 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020530 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008129 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009136 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006897 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007781 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011770 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008960 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012979 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008167 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012365 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007046 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008415 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007440 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008956 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006456 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006808 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015746 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017523 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011291 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012323 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009148 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010226 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006344 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007756 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007573 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009084 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008814 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010235 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010687 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015488 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020530 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006760 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012162 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011770 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012979 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012365 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008415 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008956 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012706 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012162 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020502 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019719 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023826 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015602 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019309 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007896 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009051 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010324 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012387 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013448 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016119 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006712 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006760 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006983 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012706 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020502 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023826 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019309 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007724 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013525 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015443 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014120 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010131 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011773 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006456 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006808 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015746 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017523 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011291 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012323 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009148 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010226 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006344 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007756 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007573 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009084 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008814 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010235 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007724 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013525 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.015443 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014120 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010131 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011773 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007143 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009054 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009051 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012387 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016119 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014269 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023061 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027258 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022554 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008129 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009136 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006897 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007781 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006712 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019719 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008960 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007896 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010324 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007046 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015602 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008167 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013448 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.006236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4472 % Double Excitation Contribution (+/-): 0.6135 % / 1.9394 % ||T1||/||T2|| : 6.1784 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 | | 0.584636 | | 2 3 | 2 1 | 41 | | -0.343340 | | 3 2 | 1 1 | 25 | | -0.584635 | | 3 2 | 2 1 | 26 | | 0.343340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007151 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007151 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007697 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007697 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007697 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007697 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007167 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007331 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009272 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.015477 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024237 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.028273 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.023362 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010999 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015942 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021092 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007826 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008836 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006698 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007535 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011622 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009117 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.012635 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008395 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012137 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007263 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008134 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007456 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008512 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006637 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006985 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016171 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.018002 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011579 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012623 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009354 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010464 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006516 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007966 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007767 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009309 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009009 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010461 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010999 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015942 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021092 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006517 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012973 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011622 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012635 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012137 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008134 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008512 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.013136 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012973 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021149 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.020769 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.024527 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.016418 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.019827 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008359 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009272 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010837 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012652 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014027 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.016452 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006494 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.006517 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007167 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013136 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021149 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024527 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019827 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009185 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014179 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015512 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014088 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009953 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011458 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006637 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006985 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016171 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018002 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011579 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012623 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009354 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010464 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006516 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007966 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007767 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009309 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009009 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010461 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009185 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014179 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.015512 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014088 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009953 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011458 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007331 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009272 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009272 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012652 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016452 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015477 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024237 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028273 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023362 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007826 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008836 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006698 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007535 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006494 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020769 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009117 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008359 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010837 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007263 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016418 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008395 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014027 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197431 Printed all double excitations greater than 0.006391 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343766 9.354343 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.912974108168186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5726 % Double Excitation Contribution (+/-): 0.5785 % / 1.8489 % ||T1||/||T2|| : 6.3400 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 | | 0.571147 | | 2 3 | 2 1 | 41 | | -0.355620 | | 3 2 | 1 1 | 25 | | 0.571147 | | 3 2 | 2 1 | 26 | | -0.355620 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006960 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006960 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007484 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007595 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007595 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007484 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006978 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007139 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009049 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014248 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023037 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.027235 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022540 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010684 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015485 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020525 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008123 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009130 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006892 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007776 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011759 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008952 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012970 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008159 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012356 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007043 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008413 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007437 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008952 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006447 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006797 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015729 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017503 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011280 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012311 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009142 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010219 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006342 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007754 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007569 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009079 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008809 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010230 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010684 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015485 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020525 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006757 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012148 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011759 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012970 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012356 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008413 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008952 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012689 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012148 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020478 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019697 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023801 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015590 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019296 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007893 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009047 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010321 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012384 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013443 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016114 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006708 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006757 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006978 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012689 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020478 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023801 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019296 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007714 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013514 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015436 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014113 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010129 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011770 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006447 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006797 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015729 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017503 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011280 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012311 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009142 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010219 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006342 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007754 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007569 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009079 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008809 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010230 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007714 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013514 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.015436 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014113 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010129 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011770 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007139 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009049 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009047 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012384 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016114 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014248 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023037 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027235 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022540 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008123 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009130 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006892 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007776 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006708 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019697 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008952 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007893 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010321 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007043 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015590 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008159 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013443 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.006232 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9376722459 Total MP2 energy: -107.2475115524 Total CC2 energy: -107.2511785708 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2388899 | 6.50053 | 52430.283 | 92.53 | | ^1A1 | 2 | 0.3192497 | 8.68723 | 70067.208 | 93.12 | | ^1A1 | 3 | 0.3211328 | 8.73847 | 70480.510 | 92.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2381319 | 6.47990 | 52263.908 | 96.99 | | ^3A1 | 2 | 0.3128637 | 8.51345 | 68665.646 | 97.69 | | ^3A1 | 3 | 0.3173202 | 8.63472 | 69643.725 | 97.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2510389 | 6.83111 | 55096.660 | 92.70 | | ^1B1 | 2 | 0.3086221 | 8.39803 | 67734.711 | 92.56 | | ^1B1 | 3 | 0.3331368 | 9.06511 | 73115.080 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2502095 | 6.80855 | 54914.636 | 97.41 | | ^3B1 | 2 | 0.3074945 | 8.36735 | 67487.240 | 97.09 | | ^3B1 | 3 | 0.3308728 | 9.00351 | 72618.188 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2510389 | 6.83111 | 55096.660 | 92.70 | | ^1B2 | 2 | 0.3086221 | 8.39803 | 67734.711 | 92.56 | | ^1B2 | 3 | 0.3331368 | 9.06511 | 73115.080 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2502095 | 6.80855 | 54914.636 | 97.41 | | ^3B2 | 2 | 0.3074945 | 8.36735 | 67487.240 | 97.09 | | ^3B2 | 3 | 0.3308728 | 9.00351 | 72618.188 | 97.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3192495 | 8.68722 | 70067.168 | 92.79 | | ^1A2 | 2 | 0.3204877 | 8.72091 | 70338.916 | 93.02 | | ^1A2 | 3 | 0.3967180 | 10.79525 | 87069.542 | 92.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3173222 | 8.63478 | 69644.168 | 97.54 | | ^3A2 | 2 | 0.3201647 | 8.71212 | 70268.021 | 97.41 | | ^3A2 | 3 | 0.3951840 | 10.75350 | 86732.873 | 97.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0122886223 2 ^1A1 -106.9319288764 3 ^1A1 -106.9300457369 1 ^3A1 -107.0130466832 2 ^3A1 -106.9383148653 3 ^3A1 -106.9338584065 1 ^1B1 -107.0001397142 2 ^1B1 -106.9425565157 3 ^1B1 -106.9180417516 1 ^3B1 -107.0009690757 2 ^3B1 -106.9436840764 3 ^3B1 -106.9203057587 1 ^1B2 -107.0001397142 2 ^1B2 -106.9425565157 3 ^1B2 -106.9180417516 1 ^3B2 -107.0009690757 2 ^3B2 -106.9436840764 3 ^3B2 -106.9203057587 1 ^1A2 -106.9319290617 2 ^1A2 -106.9306908853 3 ^1A2 -106.8544605450 1 ^3A2 -106.9338563895 2 ^3A2 -106.9310139052 3 ^3A2 -106.8559945222 Total SCF energy: -106.9376722459 Total RSTAR energy: -107.2511785708 Total CCSD energy: -107.2482919047 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2778681 | 7.56118 | 60985.001 | 95.44 | | ^1A1 | 2 | 0.3467116 | 9.43450 | 76094.405 | 95.47 | | ^1A1 | 3 | 0.3596449 | 9.78644 | 78932.938 | 95.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2761333 | 7.51397 | 60604.244 | 98.36 | | ^3A1 | 2 | 0.3360960 | 9.14564 | 73764.543 | 98.69 | | ^3A1 | 3 | 0.3429049 | 9.33092 | 75258.928 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2809976 | 7.64633 | 61671.837 | 95.28 | | ^1B1 | 2 | 0.3456951 | 9.40684 | 75871.310 | 95.51 | | ^1B1 | 3 | 0.3632308 | 9.88401 | 79719.953 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2779134 | 7.56241 | 60994.947 | 98.47 | | ^3B1 | 2 | 0.3433626 | 9.34337 | 75359.382 | 98.45 | | ^3B1 | 3 | 0.3598611 | 9.79232 | 78980.378 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2809976 | 7.64633 | 61671.837 | 95.28 | | ^1B2 | 2 | 0.3456951 | 9.40684 | 75871.310 | 95.51 | | ^1B2 | 3 | 0.3632308 | 9.88401 | 79719.953 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2779134 | 7.56241 | 60994.947 | 98.47 | | ^3B2 | 2 | 0.3433626 | 9.34337 | 75359.382 | 98.45 | | ^3B2 | 3 | 0.3598611 | 9.79232 | 78980.378 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3467109 | 9.43448 | 76094.239 | 95.29 | | ^1A2 | 2 | 0.3480643 | 9.47131 | 76391.283 | 95.53 | | ^1A2 | 3 | 0.4282617 | 11.65359 | 93992.582 | 95.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3429030 | 9.33086 | 75258.500 | 98.59 | | ^3A2 | 2 | 0.3475274 | 9.45670 | 76273.441 | 98.51 | | ^3A2 | 3 | 0.4262731 | 11.59948 | 93556.139 | 98.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9704237934 2 ^1A1 -106.9015802807 3 ^1A1 -106.8886469745 1 ^3A1 -106.9721586505 2 ^3A1 -106.9121959130 3 ^3A1 -106.9053869926 1 ^1B1 -106.9672943372 2 ^1B1 -106.9025967761 3 ^1B1 -106.8850610693 1 ^3B1 -106.9703784755 2 ^3B1 -106.9049292909 3 ^3B1 -106.8884308204 1 ^1B2 -106.9672943372 2 ^1B2 -106.9025967761 3 ^1B2 -106.8850610693 1 ^3B2 -106.9703784755 2 ^3B2 -106.9049292909 3 ^3B2 -106.8884308204 1 ^1A2 -106.9015810372 2 ^1A2 -106.9002276080 3 ^1A2 -106.8200301846 1 ^3A2 -106.9053889460 2 ^3A2 -106.9007645336 3 ^3A2 -106.8220187663 Total SCF energy: -106.9376722459 Total RSTAR energy: -107.2482919047 Total CC3 energy: -107.2567399131 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2743428 | 7.46525 | 60211.277 | 91.68 | | ^1A1 | 2 | 0.3468095 | 9.43717 | 76115.897 | 92.71 | | ^1A1 | 3 | 0.3578317 | 9.73710 | 78534.983 | 91.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2729944 | 7.42856 | 59915.353 | 96.69 | | ^3A1 | 2 | 0.3378752 | 9.19405 | 74155.038 | 97.76 | | ^3A1 | 3 | 0.3437676 | 9.35439 | 75448.259 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2798024 | 7.61381 | 61409.529 | 92.05 | | ^1B1 | 2 | 0.3436289 | 9.35062 | 75417.825 | 92.00 | | ^1B1 | 3 | 0.3633721 | 9.88786 | 79750.954 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2776827 | 7.55613 | 60944.306 | 97.25 | | ^3B1 | 2 | 0.3418195 | 9.30138 | 75020.717 | 97.04 | | ^3B1 | 3 | 0.3604456 | 9.80822 | 79108.662 | 97.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2798024 | 7.61381 | 61409.529 | 92.05 | | ^1B2 | 2 | 0.3436289 | 9.35062 | 75417.825 | 92.00 | | ^1B2 | 3 | 0.3633721 | 9.88786 | 79750.954 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2776827 | 7.55613 | 60944.306 | 97.25 | | ^3B2 | 2 | 0.3418195 | 9.30138 | 75020.717 | 97.04 | | ^3B2 | 3 | 0.3604456 | 9.80822 | 79108.662 | 97.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3468115 | 9.43722 | 76116.319 | 92.37 | | ^1A2 | 2 | 0.3482310 | 9.47585 | 76427.864 | 92.58 | | ^1A2 | 3 | 0.4280109 | 11.64677 | 93937.539 | 92.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3437658 | 9.35434 | 75447.873 | 97.57 | | ^3A2 | 2 | 0.3478716 | 9.46607 | 76348.998 | 97.45 | | ^3A2 | 3 | 0.4263667 | 11.60203 | 93576.675 | 97.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9823971445 2 ^1A1 -106.9099303670 3 ^1A1 -106.8989081987 1 ^3A1 -106.9837454758 2 ^3A1 -106.9188646952 3 ^3A1 -106.9129723466 1 ^1B1 -106.9769375079 2 ^1B1 -106.9131110158 3 ^1B1 -106.8933678253 1 ^3B1 -106.9790572188 2 ^3B1 -106.9149203712 3 ^3B1 -106.8962943233 1 ^1B2 -106.9769375079 2 ^1B2 -106.9131110158 3 ^1B2 -106.8933678253 1 ^3B2 -106.9790572188 2 ^3B2 -106.9149203712 3 ^3B2 -106.8962943233 1 ^1A2 -106.9099284416 2 ^1A2 -106.9085089369 3 ^1A2 -106.8287289889 1 ^3A2 -106.9129741082 2 ^3A2 -106.9088682804 3 ^3A2 -106.8303732049 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14640.638 1472.584 Date and time (Linux) : Wed Oct 9 17:12:45 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 4 minutes 2 seconds Total wall time used in DALTON: 24 minutes 33 seconds Date and time (Linux) : Wed Oct 9 17:12:45 2019 Host name : nazare078.cluster