************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:10:48 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 0.45848472 Isotope 1 3 : 0.00000000 0.00000000 -1.24151528 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 -1.2415152826 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4584847174 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.146610 0.000000 1.000000 0.000000 IC 4.146610 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 121877.64 MHz ( 4.065401 cm-1) @ Nuclear repulsion energy : 15.882352941176 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 0.40181661 1.02131588 3.40674308 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: 0.17 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 -26.384308 -2.803808 -1.427594 -0.588694 -0.179692 -0.105105 Huckel EWMO eigenvalues for symmetry : 2 -0.743868 -0.116132 Huckel EWMO eigenvalues for symmetry : 3 -0.743868 -0.116132 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:10:49 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.148492042 2.52D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.948925 @ MULPOP Li 0.75; F -0.75; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.397873590 6.97D-01 -2.49D-01 4 1 1 0 Virial theorem: -V/T = 1.980904 @ MULPOP Li 0.26; F -0.26; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.428993720 2.94D-01 -3.11D-02 4 1 1 0 Virial theorem: -V/T = 1.971350 @ MULPOP Li 0.25; F -0.25; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.436747311 8.97D-02 -7.75D-03 4 1 1 0 Virial theorem: -V/T = 1.976138 @ MULPOP Li 0.19; F -0.19; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.438427558 2.85D-02 -1.68D-03 4 1 1 0 Virial theorem: -V/T = 1.975754 @ MULPOP Li 0.19; F -0.19; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.438678575 6.34D-03 -2.51D-04 4 1 1 0 Virial theorem: -V/T = 1.975856 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 7 -106.438689213 1.20D-03 -1.06D-05 4 1 1 0 Virial theorem: -V/T = 1.975871 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 8 -106.438689472 2.63D-04 -2.59D-07 4 1 1 0 Virial theorem: -V/T = 1.975873 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 9 -106.438689484 4.09D-05 -1.19D-08 4 1 1 0 Virial theorem: -V/T = 1.975872 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 10 -106.438689484 6.00D-06 -2.77D-10 4 1 1 0 Virial theorem: -V/T = 1.975872 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 11 -106.438689484 1.03D-06 -4.65D-12 4 1 1 0 Virial theorem: -V/T = 1.975872 @ MULPOP Li 0.19; F -0.19; ----------------------------------------------------------------------------- @ 12 -106.438689484 2.81D-07 -1.42D-13 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -106.438689484394 2.81D-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 -26.14515621 -2.54078442 -1.37044155 -0.47325754 0.01824685 0.05752664 0.12499066 0.19704650 0.24204654 0.29115156 0.40237696 0.58446442 0.74984683 0.76047464 0.77042734 0.98710546 1.11717724 1.41647145 1.63209125 2.45885017 2.58686180 3.18599364 3.95974387 5.39497815 2 B1 -0.60768632 0.04320327 0.16251612 0.26539665 0.46126978 0.75356366 0.78441733 0.86397839 1.13578401 1.59913411 2.94280188 4.54258405 7.39780044 7.45152076 9.23781773 9.59311509 3 B2 -0.60768632 0.04320327 0.16251612 0.26539665 0.46126978 0.75356366 0.78441733 0.86397839 1.13578401 1.59913411 2.94280188 4.54258405 7.39780044 7.45152076 9.23781773 9.59311509 4 A2 0.24204654 0.76047464 0.77042734 2.58686180 7.39558883 9.12263205 E(LUMO) : 0.01824685 au (symmetry 1) - E(HOMO) : -0.47325754 au (symmetry 1) ------------------------------------------ gap : 0.49150439 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.585 0.085 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.438689484394 @ Nuclear repulsion: 15.882352941176 @ Electronic energy: -122.321042425570 @ Final gradient norm: 0.000000281147 Date and time (Linux) : Wed Oct 9 17:10:49 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0004 -0.9806 -0.1841 -0.0048 0.0426 -0.0336 -0.0816 2 Li :s -0.0024 -0.4156 1.0882 -1.7870 -0.1824 0.0009 -1.1500 3 Li :s -0.0042 0.1594 -0.3664 0.7185 0.3871 -0.1049 -0.0361 4 Li :s 0.0008 0.2102 -0.5525 0.9046 -1.3828 1.1020 2.8636 5 Li :pz -0.0053 -0.1351 0.6464 -2.0239 -0.1744 0.6806 1.1588 6 Li :pz 0.0031 0.0767 -0.3353 1.1202 0.0799 -1.0515 0.3959 7 Li :pz 0.0019 0.0501 -0.2483 0.7692 0.6136 0.9560 -1.0306 8 Li :dxx 0.0005 0.0114 -0.0321 0.0540 -0.0037 -0.0223 -0.0401 9 Li :dyy 0.0005 0.0114 -0.0321 0.0540 -0.0037 -0.0223 -0.0401 10 Li :dzz 0.0002 -0.0087 0.0080 -0.0689 -0.0103 0.0263 -0.0086 11 Li :dxx 0.0007 0.0095 -0.0280 0.0365 0.1137 -0.0869 -0.4008 12 Li :dyy 0.0007 0.0095 -0.0280 0.0365 0.1137 -0.0869 -0.4008 13 Li :dzz 0.0006 0.0117 -0.0318 0.0887 0.1157 -0.1829 -0.5147 14 Li :fxxz -0.0001 0.0016 -0.0102 0.0290 0.0069 0.0215 -0.0374 15 Li :fyyz -0.0001 0.0016 -0.0102 0.0290 0.0069 0.0215 -0.0374 16 Li :fzzz -0.0001 -0.0029 -0.0022 0.0088 0.0125 0.0221 -0.0596 17 F :s -0.9941 0.0034 0.0026 -0.0204 -0.0018 0.0039 0.0081 18 F :s 0.0185 -0.2719 0.9611 -0.1536 0.0166 -0.0326 0.0306 19 F :s -0.0079 0.0036 0.0085 -0.0275 -0.0079 0.0107 0.0134 20 F :s 0.0034 0.1183 -0.1603 0.5737 0.1439 -0.2613 -0.4299 21 F :pz 0.0006 0.1751 0.0573 0.9956 0.0598 -0.0654 0.0334 22 F :pz -0.0001 -0.0323 -0.0313 -0.0041 -0.0040 -0.0037 0.0275 23 F :pz -0.0009 -0.0358 -0.0109 0.0163 -0.0491 0.0595 0.2811 27 F :dxx -0.0031 0.0029 0.0119 -0.0233 -0.0092 0.0119 0.0149 28 F :dyy -0.0031 0.0029 0.0119 -0.0233 -0.0092 0.0119 0.0149 29 F :dzz -0.0030 -0.0116 0.0201 -0.0379 0.0001 0.0014 -0.0008 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0885 0.0000 0.0833 -0.2016 -0.2283 0.0264 0.0000 2 Li :s 0.7223 0.0000 0.7089 0.1025 -1.0229 0.3901 0.0000 3 Li :s 0.4973 -0.0000 -1.4910 1.8281 0.6904 -2.6539 -0.0000 4 Li :s -1.4676 -0.0000 -1.2163 1.8951 1.2912 -0.4394 -0.0000 5 Li :pz -0.7496 -0.0000 -2.3783 0.6301 1.3633 -0.4665 -0.0000 6 Li :pz 1.9696 0.0000 2.5843 0.7153 -2.2842 0.4661 0.0000 7 Li :pz -0.4632 0.0000 0.3897 -0.5891 -0.0516 0.1037 0.0000 8 Li :dxx -0.1071 -0.1338 0.2407 -0.0149 0.4159 0.3598 -0.7212 9 Li :dyy -0.1071 0.1338 0.2407 -0.0149 0.4159 0.3598 0.7212 10 Li :dzz -0.0281 0.0000 -0.1103 0.0677 -0.0358 0.4014 0.0000 11 Li :dxx 0.4083 0.5893 0.0646 -0.8566 -0.4806 0.1810 0.4424 12 Li :dyy 0.4083 -0.5893 0.0646 -0.8566 -0.4806 0.1810 -0.4424 13 Li :dzz -0.1931 0.0000 1.0307 -0.9225 0.0105 0.5373 0.0000 14 Li :fxxz -0.0943 -0.0163 -0.0186 -0.1237 0.3129 -0.4475 -0.0463 15 Li :fyyz -0.0943 0.0163 -0.0186 -0.1237 0.3129 -0.4475 0.0463 16 Li :fzzz -0.1017 0.0000 -0.0470 -0.1984 0.3142 0.3912 0.0000 17 F :s -0.0093 0.0000 -0.0226 0.0195 -0.0037 -0.0153 -0.0000 18 F :s -0.1388 -0.0000 -0.1880 0.0852 -0.2698 0.0011 -0.0000 19 F :s -0.0755 -0.0000 0.0570 0.0374 0.1999 -0.0883 -0.0000 20 F :s 0.4066 0.0000 0.3410 -0.9444 -1.4168 0.3068 0.0000 21 F :pz -0.0384 0.0000 -0.2234 -0.0504 0.1033 -0.0698 0.0000 22 F :pz 0.0490 -0.0000 0.0118 0.0255 -0.0908 0.0509 -0.0000 23 F :pz 0.0263 -0.0000 -0.4424 0.5962 -0.2072 -1.2668 -0.0000 24 F :dxx -0.0057 -0.0005 0.0078 0.0015 0.0196 -0.0064 -0.0064 25 F :dyy -0.0057 0.0005 0.0078 0.0015 0.0196 -0.0064 0.0064 26 F :dzz -0.0079 0.0000 0.0030 0.0037 0.0156 -0.0070 0.0000 27 F :dxx -0.0567 0.0105 0.0303 0.0454 0.1621 -0.0839 -0.0033 28 F :dyy -0.0567 -0.0105 0.0303 0.0454 0.1621 -0.0839 0.0033 29 F :dzz -0.0580 -0.0000 0.0772 -0.0055 0.1330 -0.0418 -0.0000 32 F :fzzz -0.0039 0.0000 -0.0060 0.0005 0.0116 -0.0029 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.7311 -0.2217 -0.2612 -1.2643 -2.8942 1.2488 -0.0000 2 Li :px 0.3400 0.6173 2.0742 1.6320 3.3236 -0.9476 0.0000 3 Li :px 0.2882 -1.1935 -0.9326 0.0999 0.5164 -0.3981 0.0000 4 Li :dxz -0.0595 -0.0270 0.0559 -0.4468 0.4234 -0.0630 -0.0000 5 Li :dxz -0.0021 0.0745 -0.3758 1.1618 -0.4094 0.3246 0.0000 6 Li :fxxx 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 -0.2041 7 Li :fxyy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 0.6124 8 Li :fxzz -0.0030 -0.0262 -0.0743 -0.1318 -0.1422 0.7977 -0.0000 9 F :px -0.8843 0.0578 -0.1325 -0.1742 0.3118 -0.0071 0.0000 10 F :px -0.0564 -0.0016 -0.0477 0.0815 -0.1053 -0.0253 -0.0000 11 F :px 0.0457 0.0315 -0.0221 0.1636 0.0211 -0.7413 0.0000 13 F :dxz 0.0318 -0.0019 0.0104 -0.0041 0.0269 0.0182 0.0000 Orbital 8 9 10 11 1 Li :px -0.9572 9.3341 -12.0951 -11.6473 2 Li :px 1.8409 -4.2603 7.0486 6.0956 3 Li :px -0.0106 -3.7612 4.4610 4.4756 4 Li :dxz -1.9739 1.6674 -2.8595 -1.9104 5 Li :dxz 0.6562 -0.4747 0.0536 0.2803 6 Li :fxxx -0.2349 -0.3812 0.0383 0.2054 7 Li :fxyy -0.2349 -0.3812 0.0383 0.2054 8 Li :fxzz -0.7246 0.2130 -1.0533 -0.2991 9 F :px 0.2292 -0.3786 -0.0605 -0.4359 10 F :px -0.0110 -0.5085 -1.5601 0.2323 11 F :px 1.4569 -1.2174 5.6376 3.1795 12 F :dxz -0.0023 -0.0195 0.0194 0.0037 13 F :dxz -0.0591 0.0177 0.1245 -1.2344 14 F :fxxx -0.0024 0.0357 0.0943 -0.0287 15 F :fxyy -0.0024 0.0357 0.0943 -0.0287 16 F :fxzz 0.0025 0.0318 0.0967 -0.0183 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.7311 -0.2217 -0.2612 -1.2643 -2.8942 1.2488 0.0000 2 Li :py 0.3400 0.6173 2.0742 1.6320 3.3236 -0.9476 0.0000 3 Li :py 0.2882 -1.1935 -0.9326 0.0999 0.5164 -0.3981 -0.0000 4 Li :dyz -0.0595 -0.0270 0.0559 -0.4468 0.4234 -0.0630 -0.0000 5 Li :dyz -0.0021 0.0745 -0.3758 1.1618 -0.4094 0.3246 0.0000 6 Li :fxxy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 0.6124 7 Li :fyyy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 -0.2041 8 Li :fyzz -0.0030 -0.0262 -0.0743 -0.1318 -0.1422 0.7977 0.0000 9 F :py -0.8843 0.0578 -0.1325 -0.1742 0.3118 -0.0071 0.0000 10 F :py -0.0564 -0.0016 -0.0477 0.0815 -0.1053 -0.0253 -0.0000 11 F :py 0.0457 0.0315 -0.0221 0.1636 0.0211 -0.7413 0.0000 13 F :dyz 0.0318 -0.0019 0.0104 -0.0041 0.0269 0.0182 0.0000 Orbital 8 9 10 11 1 Li :py -0.9572 9.3341 -12.0951 -11.6473 2 Li :py 1.8409 -4.2603 7.0486 6.0956 3 Li :py -0.0106 -3.7612 4.4610 4.4756 4 Li :dyz -1.9739 1.6674 -2.8595 -1.9104 5 Li :dyz 0.6562 -0.4747 0.0536 0.2803 6 Li :fxxy -0.2349 -0.3812 0.0383 0.2054 7 Li :fyyy -0.2349 -0.3812 0.0383 0.2054 8 Li :fyzz -0.7246 0.2130 -1.0533 -0.2991 9 F :py 0.2292 -0.3786 -0.0605 -0.4359 10 F :py -0.0110 -0.5085 -1.5601 0.2323 11 F :py 1.4569 -1.2174 5.6376 3.1795 12 F :dyz -0.0023 -0.0195 0.0194 0.0037 13 F :dyz -0.0591 0.0177 0.1245 -1.2344 14 F :fxxy -0.0024 0.0357 0.0943 -0.0287 15 F :fyyy -0.0024 0.0357 0.0943 -0.0287 16 F :fyzz 0.0025 0.0318 0.0967 -0.0183 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2676 -1.4424 0.1363 -0.4392 0.0678 0.1667 2 Li :dxy 1.1785 0.8847 -0.1123 0.1859 -0.0438 -0.0690 3 Li :fxyz -0.0327 -0.0926 -1.0018 -0.3137 -0.0042 0.1224 4 F :dxy -0.0009 -0.0129 -0.0150 -0.0054 -0.0297 1.1759 5 F :dxy 0.0210 -0.0066 0.0259 1.0996 0.0137 -0.6680 6 F :fxyz -0.0013 0.0016 -0.0008 -0.0105 1.0007 0.0310 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:10:49 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1452 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.5408 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -106.7024063153150024 Iter. 1: Coupled cluster CC2 energy : -106.7022668290901208 Iter. 2: Coupled cluster CC2 energy : -106.7051012892304698 Iter. 3: Coupled cluster CC2 energy : -106.7060375694294976 Iter. 4: Coupled cluster CC2 energy : -106.7059990234408247 Iter. 5: Coupled cluster CC2 energy : -106.7060091996777942 Iter. 6: Coupled cluster CC2 energy : -106.7060842180967910 Iter. 7: Coupled cluster CC2 energy : -106.7060875827763908 Iter. 8: Coupled cluster CC2 energy : -106.7060840712794914 Iter. 9: Coupled cluster CC2 energy : -106.7060842415303767 Iter. 10: Coupled cluster CC2 energy : -106.7060842283700453 Iter. 11: Coupled cluster CC2 energy : -106.7060842003793795 Iter. 12: Coupled cluster CC2 energy : -106.7060842154168370 Iter. 13: Coupled cluster CC2 energy : -106.7060842096106654 CC2 energy converged to within 0.10D-07 is -106.706084209611 Final 2-norm of the CC vector function: 7.91871771D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4386894844 Total MP2 energy: -106.7024063153 Total CC2 energy: -106.7060842096 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1952565058 5.3131997997 2 0.2736260491 7.4457435527 3 0.3213661252 8.7448171061 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.510827703780024 @@ 1 2 -106.432458160481801 @@ 1 3 -106.384718084365190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6832 % Double Excitation Contribution : 7.3168 % ||T1||/||T2|| : 3.5591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.806449 | | 1 1 | 2 2 | 30 | | -0.261448 | | 1 1 | 3 2 | 31 | | 0.392569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.058563 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.058370 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.071977 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.076075 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.057937 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.057937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.192544 Printed all double excitations greater than 0.054099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8146 % Double Excitation Contribution : 7.1854 % ||T1||/||T2|| : 3.5940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.857726 | | 1 1 | 3 2 | 31 | | 0.271034 | | 1 1 | 4 2 | 32 | | 0.224753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.099352 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.056899 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.056830 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.056830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.192681 Printed all double excitations greater than 0.053611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5407 % Double Excitation Contribution : 7.4593 % ||T1||/||T2|| : 3.5222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.479104 | | 1 1 | 3 2 | 31 | | 0.784449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.058780 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.077156 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.055154 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.056746 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.056746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.192396 Printed all double excitations greater than 0.054624 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1919088214 5.2221046714 2 0.2708641576 7.3705886607 3 0.3200467329 8.7089146151 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.514175388246727 @@ 1 2 -106.435220052026708 @@ 1 3 -106.386037476673323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7690 % Double Excitation Contribution (+/-): 0.7380 % / 1.4929 % ||T1||/||T2|| : 6.6200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.811359 | | 1 1 | 2 2 | 30 | | -0.293212 | | 1 1 | 3 2 | 31 | | 0.404723 | | 1 1 | 4 2 | 32 | | -0.210409 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3957 % Double Excitation Contribution (+/-): 0.8196 % / 1.7846 % ||T1||/||T2|| : 6.1154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.230931 | | 1 1 | 2 2 | 30 | | 0.856252 | | 1 1 | 3 2 | 31 | | 0.284559 | | 1 1 | 4 2 | 32 | | 0.233917 | | 1 1 | 6 2 | 34 | | 0.210532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.036146 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.041783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1453 % Double Excitation Contribution (+/-): 0.8892 % / 1.9654 % ||T1||/||T2|| : 5.8336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.499598 | | 1 1 | 3 2 | 31 | | 0.796864 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.042692 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.038822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033792 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2671575780 7.2697274987 2 0.3471988095 9.4477602016 3 0.3503112522 9.5324540773 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.438926631643085 @@ 2 2 -106.358885400143635 @@ 2 3 -106.355772957387614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6817 % Double Excitation Contribution : 7.3183 % ||T1||/||T2|| : 3.5587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.865426 | | 2 1 | 2 2 | 17 | | -0.395537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.057461 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061617 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055670 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060857 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.064743 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.089845 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.059098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192543 Printed all double excitations greater than 0.054105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2528 % Double Excitation Contribution : 6.7472 % ||T1||/||T2|| : 3.7176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.681693 | | 1 2 | 2 1 | 32 | | -0.247433 | | 1 2 | 3 1 | 33 | | 0.316076 | | 2 1 | 1 2 | 16 | | -0.219815 | | 2 1 | 2 2 | 17 | | -0.447222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.057318 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.055025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.193135 Printed all double excitations greater than 0.051951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6564 % Double Excitation Contribution : 7.3436 % ||T1||/||T2|| : 3.5521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.437449 | | 1 2 | 3 1 | 33 | | 0.197705 | | 2 1 | 1 2 | 16 | | 0.327191 | | 2 1 | 2 2 | 17 | | 0.718625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.068073 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.055823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.192516 Printed all double excitations greater than 0.054198 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2661690106 7.2428272118 2 0.3446767322 9.3791309868 3 0.3486636425 9.4876203362 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.439915199027340 @@ 2 2 -106.361407477459437 @@ 2 3 -106.357420567107795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3585 % Double Excitation Contribution (+/-): 0.7931 % / 1.8485 % ||T1||/||T2|| : 6.0710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.879594 | | 2 1 | 2 2 | 17 | | -0.416061 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.045744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.032506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6669 % Double Excitation Contribution (+/-): 0.6999 % / 1.6333 % ||T1||/||T2|| : 6.4700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.746061 | | 1 2 | 2 1 | 32 | | -0.289022 | | 1 2 | 3 1 | 33 | | 0.350057 | | 1 2 | 4 1 | 34 | | -0.216012 | | 2 1 | 2 2 | 17 | | -0.329676 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | -0.010068 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.006248 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.006338 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.015733 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010922 | | 2 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006441 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011120 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | -0.009019 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.007653 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.009152 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012381 | | 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | 0.006707 | | 2 1 1 1 | 9 13 2 2 | 24 41 | (-) 2584 | 0.006844 | | 2 1 1 1 | 11 13 2 2 | 26 41 | (-) 2586 | 0.007291 | | 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | 0.009908 | | 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.011683 | | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.025417 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.019860 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.029303 | | 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.012711 | | 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | -0.023869 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.014323 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.009564 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.011346 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.019856 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.023251 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.015836 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.017274 | | 2 1 1 1 | 7 15 1 2 | 7 43 | (+) 2695 | 0.009126 | | 2 1 1 1 | 7 15 1 2 | 7 43 | (-) 2695 | 0.006134 | | 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.010764 | | 2 1 1 1 | 3 15 2 2 | 18 43 | (-) 2706 | 0.007129 | | 2 1 1 1 | 14 16 2 2 | 29 44 | (+) 2781 | -0.007363 | | 2 1 1 1 | 14 16 2 2 | 29 44 | (-) 2781 | -0.009590 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (+) 2825 | 0.007689 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.010170 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | -0.010623 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | 0.012899 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (+) 2831 | 0.009451 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | -0.010241 | | 2 1 1 1 | 3 20 1 2 | 3 48 | (+) 3011 | 0.006242 | | 2 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | -0.007708 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.010332 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.006251 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.008615 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.008887 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.006170 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.006126 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009072 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.010105 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.007301 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.007941 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.010254 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.011404 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.008277 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.009005 | | 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.009906 | | 1 1 2 1 | 5 13 1 2 | 35 41 | (-) 2595 | -0.008767 | | 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | -0.022387 | | 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | 0.016283 | | 1 1 2 1 | 21 13 1 2 | 51 41 | (-) 2611 | -0.018874 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.029607 | | 1 1 2 1 | 25 13 1 2 | 55 41 | (-) 2615 | 0.012671 | | 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | -0.009094 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | -0.023467 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.026509 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.010718 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.011417 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | 0.019314 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | -0.020861 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.011824 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.012737 | | 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.008511 | | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.007359 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | -0.009937 | | 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | 0.008521 | | 1 1 2 1 | 21 15 1 2 | 51 43 | (+) 2739 | -0.006241 | | 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.007935 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.006702 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (+) 2741 | 0.007707 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | -0.009089 | | 1 1 2 1 | 27 15 1 2 | 57 43 | (+) 2745 | -0.006785 | | 1 1 2 1 | 27 15 1 2 | 57 43 | (-) 2745 | 0.007365 | | 1 1 2 1 | 1 16 1 2 | 31 44 | (-) 2783 | -0.010404 | | 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.010592 | | 1 1 2 1 | 5 16 1 2 | 35 44 | (-) 2787 | 0.008000 | | 1 1 2 1 | 10 16 1 2 | 40 44 | (-) 2792 | -0.009255 | | 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.010319 | | 1 1 2 1 | 3 18 1 2 | 33 46 | (-) 2913 | -0.006130 | | 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.027438 | | 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.009862 | | 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.009896 | | 1 1 2 1 | 23 21 1 2 | 53 49 | (+) 3125 | 0.009606 | | 1 1 2 1 | 17 22 1 2 | 47 50 | (+) 3183 | 0.009213 | | 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | -0.019843 | | 1 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | 0.007289 | | 1 1 2 1 | 7 28 1 2 | 37 56 | (+) 3557 | -0.009004 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.013720 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.009770 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.008970 | | 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | -0.020346 | | 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | -0.013044 | | 4 1 3 1 | 5 13 1 2 | 63 41 | (-) 2623 | 0.007191 | | 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | 0.011444 | | 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.007190 | | 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | 0.013223 | | 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | -0.011498 | | 2 2 1 2 | 14 1 2 1 | 29 57 | (+) 3613 | -0.006663 | | 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | -0.011740 | | 2 2 1 2 | 9 4 1 1 | 9 60 | (+) 3785 | -0.008418 | | 1 2 2 2 | 7 4 1 1 | 37 60 | (+) 3813 | 0.006346 | | 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | -0.008066 | | 4 2 3 2 | 1 5 1 1 | 59 61 | (+) 3899 | 0.011215 | | 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | 0.008066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.006110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4175 % Double Excitation Contribution (+/-): 0.7916 % / 1.7908 % ||T1||/||T2|| : 6.1419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.318648 | | 2 1 | 1 2 | 16 | | 0.382423 | | 2 1 | 2 2 | 17 | | 0.795150 | | 2 1 | 4 2 | 19 | | -0.212869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032140 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2671575780 7.2697274987 2 0.3471988095 9.4477602016 3 0.3503112522 9.5324540773 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.438926631643085 @@ 3 2 -106.358885400143635 @@ 3 3 -106.355772957387614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6817 % Double Excitation Contribution : 7.3183 % ||T1||/||T2|| : 3.5587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.865426 | | 3 1 | 2 2 | 17 | | -0.395537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055670 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060857 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.057461 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061617 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.064743 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.089845 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.059098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192543 Printed all double excitations greater than 0.054105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2528 % Double Excitation Contribution : 6.7472 % ||T1||/||T2|| : 3.7176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.681693 | | 1 3 | 2 1 | 38 | | -0.247433 | | 1 3 | 3 1 | 39 | | 0.316076 | | 3 1 | 1 2 | 16 | | -0.219815 | | 3 1 | 2 2 | 17 | | -0.447222 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.057318 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.055025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.193135 Printed all double excitations greater than 0.051951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6564 % Double Excitation Contribution : 7.3436 % ||T1||/||T2|| : 3.5521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.437449 | | 1 3 | 3 1 | 39 | | 0.197705 | | 3 1 | 1 2 | 16 | | 0.327191 | | 3 1 | 2 2 | 17 | | 0.718625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.068073 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.055823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.192516 Printed all double excitations greater than 0.054198 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2661690106 7.2428272118 2 0.3446767322 9.3791309868 3 0.3486636425 9.4876203362 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.439915199027340 @@ 3 2 -106.361407477459437 @@ 3 3 -106.357420567107795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3585 % Double Excitation Contribution (+/-): 0.7931 % / 1.8485 % ||T1||/||T2|| : 6.0710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.879594 | | 3 1 | 2 2 | 17 | | -0.416061 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.045744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.032506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6669 % Double Excitation Contribution (+/-): 0.6999 % / 1.6333 % ||T1||/||T2|| : 6.4700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.746061 | | 1 3 | 2 1 | 38 | | -0.289022 | | 1 3 | 3 1 | 39 | | 0.350057 | | 1 3 | 4 1 | 40 | | -0.216012 | | 3 1 | 2 2 | 17 | | -0.329676 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.006338 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.010068 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.006248 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.015733 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010922 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010105 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.007941 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.011404 | | 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | 0.006707 | | 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | 0.008066 | | 3 1 1 1 | 13 21 2 2 | 28 49 | (-) 3100 | 0.006844 | | 3 1 1 1 | 15 21 2 2 | 30 49 | (-) 3102 | 0.007291 | | 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | -0.013044 | | 3 1 1 1 | 3 22 1 2 | 3 50 | (-) 3139 | 0.007191 | | 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | 0.011444 | | 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.011346 | | 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.023251 | | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.017274 | | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.026509 | | 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.011417 | | 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | -0.020861 | | 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.012737 | | 3 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | 0.009126 | | 3 1 1 1 | 11 23 1 2 | 11 51 | (-) 3211 | 0.006134 | | 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.010764 | | 3 1 1 1 | 7 23 2 2 | 22 51 | (-) 3222 | 0.007129 | | 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | -0.010241 | | 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.010319 | | 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.007190 | | 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | 0.013223 | | 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | -0.011498 | | 3 1 1 1 | 7 26 2 2 | 22 54 | (-) 3414 | -0.006130 | | 3 1 1 1 | 7 28 1 2 | 7 56 | (+) 3527 | 0.006242 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.009005 | | 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | 0.009908 | | 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.011683 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.025417 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.019860 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.029303 | | 4 1 2 1 | 3 24 1 2 | 33 52 | (+) 3297 | -0.007363 | | 4 1 2 1 | 3 24 1 2 | 33 52 | (-) 3297 | -0.009590 | | 4 1 2 1 | 5 24 1 2 | 35 52 | (-) 3299 | -0.010404 | | 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.027438 | | 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.009862 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.010332 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.006251 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.013720 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.009770 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.008970 | | 1 1 3 1 | 4 23 1 1 | 40 23 | (-) 1448 | -0.006441 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.011120 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | -0.009019 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.007653 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.009152 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.012381 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.008615 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.008887 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.006170 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.006126 | | 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.009906 | | 1 1 3 1 | 3 21 1 2 | 39 49 | (-) 3111 | -0.008767 | | 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | -0.022387 | | 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | 0.016283 | | 1 1 3 1 | 19 21 1 2 | 55 49 | (-) 3127 | -0.018874 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.029607 | | 1 1 3 1 | 23 21 1 2 | 59 49 | (-) 3131 | 0.012671 | | 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | -0.009094 | | 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | -0.020346 | | 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.012711 | | 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | -0.023869 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.014323 | | 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.007935 | | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.006702 | | 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | -0.009089 | | 1 1 3 1 | 10 23 1 2 | 46 51 | (-) 3246 | 0.007365 | | 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.008511 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.007359 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | -0.009937 | | 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | 0.008521 | | 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.010592 | | 1 1 3 1 | 3 24 1 2 | 39 52 | (-) 3303 | 0.008000 | | 1 1 3 1 | 8 24 1 2 | 44 52 | (-) 3308 | -0.009255 | | 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.010170 | | 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | 0.012899 | | 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.009896 | | 3 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | -0.007708 | | 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | -0.011740 | | 3 2 1 2 | 13 12 1 1 | 13 68 | (+) 4301 | -0.008418 | | 4 2 2 2 | 3 9 1 1 | 33 65 | (+) 4129 | -0.006663 | | 1 2 3 2 | 21 1 1 1 | 57 57 | (+) 3641 | 0.009606 | | 1 2 3 2 | 15 2 1 1 | 51 58 | (+) 3699 | 0.009213 | | 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | -0.019843 | | 1 2 3 2 | 4 8 1 1 | 40 64 | (+) 4072 | 0.007289 | | 1 2 3 2 | 5 8 1 1 | 41 64 | (+) 4073 | -0.009004 | | 1 2 3 2 | 5 12 1 1 | 41 68 | (+) 4329 | 0.006346 | | 1 2 3 2 | 27 13 1 1 | 63 69 | (+) 4415 | 0.011215 | | 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | 0.008066 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009072 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.007301 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.010254 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.008277 | | 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.010718 | | 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.011824 | | 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.019856 | | 3 1 2 2 | 6 14 1 1 | 18 44 | (+) 7328 | 0.006241 | | 3 1 2 2 | 7 14 1 1 | 19 44 | (+) 7329 | -0.007689 | | 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | 0.023467 | | 3 1 2 2 | 8 17 1 1 | 20 47 | (+) 7456 | -0.007707 | | 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | 0.010623 | | 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | -0.019314 | | 3 1 2 2 | 12 23 1 1 | 24 53 | (+) 7712 | 0.006785 | | 3 1 2 2 | 13 23 1 1 | 25 53 | (+) 7713 | -0.009451 | | 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.009564 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.015836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.006110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4175 % Double Excitation Contribution (+/-): 0.7916 % / 1.7908 % ||T1||/||T2|| : 6.1419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.318648 | | 3 1 | 1 2 | 16 | | 0.382423 | | 3 1 | 2 2 | 17 | | 0.795150 | | 3 1 | 4 2 | 19 | | -0.212869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032140 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4068973895 11.0722411984 2 0.4175406568 11.3618592366 3 0.4188572506 11.3976855752 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.299186820158795 @@ 4 2 -106.288543552769084 @@ 4 3 -106.287226959011676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9500 % Double Excitation Contribution : 7.0500 % ||T1||/||T2|| : 3.6310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.958703 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.091250 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.063600 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.059516 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.066998 | | 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.053321 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.065333 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.059516 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.066998 | | 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.053321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.192821 Printed all double excitations greater than 0.053104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0994 % Double Excitation Contribution : 6.9006 % ||T1||/||T2|| : 3.6731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.613697 | | 2 3 | 2 1 | 29 | | -0.277899 | | 3 2 | 1 1 | 13 | | 0.613697 | | 3 2 | 2 1 | 14 | | -0.277899 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.054996 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.054996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2298 % Double Excitation Contribution : 6.7702 % ||T1||/||T2|| : 3.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.616368 | | 2 3 | 2 1 | 29 | | 0.274204 | | 3 2 | 1 1 | 13 | | 0.616368 | | 3 2 | 2 1 | 14 | | -0.274204 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.055318 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.055318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.193111 Printed all double excitations greater than 0.052039 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4074295395 11.0867217375 2 0.4156350961 11.3100062911 3 0.4186500959 11.3920486103 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.298654670122190 @@ 4 2 -106.290449113509922 @@ 4 3 -106.287434113667260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3667 % Double Excitation Contribution (+/-): 0.8169 % / 1.8164 % ||T1||/||T2|| : 6.0807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.979720 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.046644 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.032501 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.034252 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.034252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4458 % Double Excitation Contribution (+/-): 0.8554 % / 1.6988 % ||T1||/||T2|| : 6.1766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.617255 | | 2 3 | 2 1 | 29 | | -0.297642 | | 3 2 | 1 1 | 13 | | 0.617255 | | 3 2 | 2 1 | 14 | | -0.297642 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006690 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006813 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006813 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006690 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.017504 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.019654 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.014227 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.015742 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011959 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019391 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012687 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009312 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.006747 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010898 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008886 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.012381 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.013828 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.025643 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.027549 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.007619 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.008757 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007117 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007525 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.016365 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.017199 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006419 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009923 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011134 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.008592 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.009102 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014552 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019442 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014311 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016185 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.019464 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021424 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010462 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010990 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.015895 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.016882 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010763 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011306 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006424 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.008180 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.006824 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009372 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010018 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007094 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007425 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007789 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008201 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009888 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007848 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007782 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.008071 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008353 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008303 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.007040 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.007215 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.008071 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008353 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008303 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.007040 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.007215 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010551 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021999 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.018294 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024470 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008607 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.017504 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.019654 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.014227 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.015742 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.012381 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.013828 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.025643 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.027549 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.007619 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.008757 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007117 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007525 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.016365 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.017199 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006419 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009923 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011134 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021999 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.018294 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024470 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011959 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019391 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012687 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.006424 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.008180 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.006824 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009372 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010018 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007094 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007425 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008607 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006747 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010898 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008886 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.008592 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.009102 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009312 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019442 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016185 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021424 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010990 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.016882 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011306 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010551 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014552 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007789 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009888 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007782 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014311 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.019464 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008201 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010462 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.015895 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007848 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.006393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3396 % Double Excitation Contribution (+/-): 0.8895 % / 1.7709 % ||T1||/||T2|| : 6.0488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.629101 | | 2 3 | 2 1 | 29 | | -0.281399 | | 3 2 | 1 1 | 13 | | -0.629101 | | 3 2 | 2 1 | 14 | | 0.281399 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006833 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006833 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006833 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006833 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.018006 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.020165 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.014635 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.016154 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012244 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019831 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.012972 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009741 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.006707 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010619 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008487 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.012733 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.014161 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.026303 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.028221 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.007815 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.008946 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007207 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007701 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.016738 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.017583 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006575 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010135 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011385 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.008780 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.009298 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015314 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020099 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014953 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016645 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.020213 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021910 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010891 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011225 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.016359 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.017176 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011049 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011522 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.007851 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.006569 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008922 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009483 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006746 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007050 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007848 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008284 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009556 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007729 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007232 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.008247 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008536 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008485 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.007189 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.007369 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.008247 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008536 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008485 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.007189 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.007369 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012277 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023122 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018891 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025141 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009363 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018006 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.020165 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.014635 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.016154 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.012733 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014161 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.026303 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.028221 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.007815 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.008946 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007207 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007701 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.016738 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.017583 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006575 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010135 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011385 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023122 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.018891 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025141 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012244 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019831 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012972 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.007851 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.006569 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008922 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009483 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006746 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007050 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009363 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006707 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010619 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008487 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.008780 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.009298 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009741 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020099 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016645 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021910 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011225 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.017176 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011522 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012277 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015314 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007848 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009556 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007232 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014953 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.020213 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008284 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010891 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.016359 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007729 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197322 Printed all double excitations greater than 0.006524 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -106.7060842096106654 Iter. 1: Coupled cluster CCSD energy : -106.6979379019876291 Iter. 2: Coupled cluster CCSD energy : -106.7003219768516402 Iter. 3: Coupled cluster CCSD energy : -106.7015862423363330 Iter. 4: Coupled cluster CCSD energy : -106.7014281872516079 Iter. 5: Coupled cluster CCSD energy : -106.7013424953867400 Iter. 6: Coupled cluster CCSD energy : -106.7013378765888234 Iter. 7: Coupled cluster CCSD energy : -106.7013307176544856 Iter. 8: Coupled cluster CCSD energy : -106.7013303811923919 Iter. 9: Coupled cluster CCSD energy : -106.7013323677059446 Iter. 10: Coupled cluster CCSD energy : -106.7013324189907877 Iter. 11: Coupled cluster CCSD energy : -106.7013326156671695 Iter. 12: Coupled cluster CCSD energy : -106.7013327020409292 Iter. 13: Coupled cluster CCSD energy : -106.7013326881082094 Iter. 14: Coupled cluster CCSD energy : -106.7013326595796485 Iter. 15: Coupled cluster CCSD energy : -106.7013326549963779 CCSD energy converged to within 0.10D-07 is -106.701332654996 Final 2-norm of the CC vector function: 1.34188773D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4386894844 Total RSTAR energy: -106.7060842096 Total CCSD energy: -106.7013326550 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2255473817 6.1374564605 2 0.3072978036 8.3619986001 3 0.3590780136 9.7710097893 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.475785273313562 @@ 1 2 -106.394034851415071 @@ 1 3 -106.342254641399549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4243 % Double Excitation Contribution : 4.5757 % ||T1||/||T2|| : 4.5667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.789465 | | 1 1 | 2 2 | 30 | | -0.291402 | | 1 1 | 3 2 | 31 | | 0.407920 | | 1 1 | 4 2 | 32 | | -0.227897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.055360 | | 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.047617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5855 % Double Excitation Contribution : 4.4145 % ||T1||/||T2|| : 4.6532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.220702 | | 1 1 | 2 2 | 30 | | 0.836669 | | 1 1 | 3 2 | 31 | | 0.313743 | | 1 1 | 4 2 | 32 | | 0.244027 | | 1 1 | 6 2 | 34 | | 0.201254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.070436 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.050798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6313 % Double Excitation Contribution : 4.3687 % ||T1||/||T2|| : 4.6787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.528825 | | 1 1 | 3 2 | 31 | | 0.757993 | | 1 1 | 4 2 | 32 | | -0.222390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.052789 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.046675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041803 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2151886549 5.8555811673 2 0.3015350817 8.2051869611 3 0.3565885326 9.7032675650 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.486144000051212 @@ 1 2 -106.399797573288680 @@ 1 3 -106.344744122413942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5975 % Double Excitation Contribution (+/-): 0.3835 % / 1.0190 % ||T1||/||T2|| : 8.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.778825 | | 1 1 | 2 2 | 30 | | -0.321017 | | 1 1 | 3 2 | 31 | | 0.425124 | | 1 1 | 4 2 | 32 | | -0.242073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.025039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5336 % Double Excitation Contribution (+/-): 0.3958 % / 1.0706 % ||T1||/||T2|| : 8.1972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.246798 | | 1 1 | 2 2 | 30 | | 0.815120 | | 1 1 | 3 2 | 31 | | 0.341699 | | 1 1 | 4 2 | 32 | | 0.247438 | | 1 1 | 6 2 | 34 | | 0.262981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.026216 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.024333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4677 % Double Excitation Contribution (+/-): 0.4113 % / 1.1211 % ||T1||/||T2|| : 8.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.561648 | | 1 1 | 3 2 | 31 | | 0.749755 | | 1 1 | 4 2 | 32 | | -0.220499 | | 1 1 | 7 2 | 35 | | -0.200408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.025875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024757 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2989807228 8.1356793193 2 0.3721097358 10.1256209889 3 0.3832324480 10.4282853831 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.402351932203473 @@ 2 2 -106.329222919205392 @@ 2 3 -106.318100207040189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6063 % Double Excitation Contribution : 4.3937 % ||T1||/||T2|| : 4.6647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.835013 | | 2 1 | 2 2 | 17 | | -0.467919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.043167 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.042144 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.060100 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.050082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5199 % Double Excitation Contribution : 4.4801 % ||T1||/||T2|| : 4.6174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.772807 | | 1 2 | 2 1 | 32 | | -0.316268 | | 1 2 | 3 1 | 33 | | 0.384137 | | 1 2 | 4 1 | 34 | | -0.234444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.054129 | | 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.048864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5849 % Double Excitation Contribution : 4.4151 % ||T1||/||T2|| : 4.6529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.474259 | | 2 1 | 2 2 | 17 | | 0.798186 | | 2 1 | 4 2 | 19 | | -0.238748 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.054963 | | 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.047188 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.044059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195535 Printed all double excitations greater than 0.042024 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2968011792 8.0763709200 2 0.3665392731 9.9740409872 3 0.3808431679 10.3632697642 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.404531475839221 @@ 2 2 -106.334793381938610 @@ 2 3 -106.320489487142225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5348 % Double Excitation Contribution (+/-): 0.3732 % / 1.0920 % ||T1||/||T2|| : 8.2006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.834056 | | 2 1 | 2 2 | 17 | | -0.490946 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.030004 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.025066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6127 % Double Excitation Contribution (+/-): 0.3377 % / 1.0496 % ||T1||/||T2|| : 8.4311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.774462 | | 1 2 | 2 1 | 32 | | -0.342423 | | 1 2 | 3 1 | 33 | | 0.393924 | | 1 2 | 4 1 | 34 | | -0.270403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.025305 | | 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | -0.023968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5135 % Double Excitation Contribution (+/-): 0.3894 % / 1.0971 % ||T1||/||T2|| : 8.1407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.512717 | | 2 1 | 2 2 | 17 | | 0.801862 | | 2 1 | 4 2 | 19 | | -0.257919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.027659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 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: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2989807228 8.1356793193 2 0.3721097358 10.1256209889 3 0.3832324480 10.4282853831 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.402351932203473 @@ 3 2 -106.329222919205407 @@ 3 3 -106.318100207040203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6063 % Double Excitation Contribution : 4.3937 % ||T1||/||T2|| : 4.6647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.835013 | | 3 1 | 2 2 | 17 | | -0.467919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.042144 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.043167 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.060100 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.050082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5199 % Double Excitation Contribution : 4.4801 % ||T1||/||T2|| : 4.6174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.772807 | | 1 3 | 2 1 | 38 | | -0.316268 | | 1 3 | 3 1 | 39 | | 0.384137 | | 1 3 | 4 1 | 40 | | -0.234444 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.054129 | | 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.048864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5849 % Double Excitation Contribution : 4.4151 % ||T1||/||T2|| : 4.6529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.474259 | | 3 1 | 2 2 | 17 | | 0.798186 | | 3 1 | 4 2 | 19 | | -0.238748 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.054963 | | 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.047188 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | -0.044059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195535 Printed all double excitations greater than 0.042024 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2968011792 8.0763709200 2 0.3665392731 9.9740409872 3 0.3808431679 10.3632697642 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.404531475839221 @@ 3 2 -106.334793381938610 @@ 3 3 -106.320489487142225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5348 % Double Excitation Contribution (+/-): 0.3732 % / 1.0920 % ||T1||/||T2|| : 8.2006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.834056 | | 3 1 | 2 2 | 17 | | -0.490946 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.030004 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.025066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6127 % Double Excitation Contribution (+/-): 0.3377 % / 1.0496 % ||T1||/||T2|| : 8.4311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.774462 | | 1 3 | 2 1 | 38 | | -0.342423 | | 1 3 | 3 1 | 39 | | 0.393924 | | 1 3 | 4 1 | 40 | | -0.270403 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.025305 | | 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | -0.023968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5135 % Double Excitation Contribution (+/-): 0.3894 % / 1.0971 % ||T1||/||T2|| : 8.1407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.512717 | | 3 1 | 2 2 | 17 | | 0.801862 | | 3 1 | 4 2 | 19 | | -0.257919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.027659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 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: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4377713332 11.9123639425 2 0.4464129975 12.1475155919 3 0.4479943845 12.1905473203 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.263561321844051 @@ 4 2 -106.254919657474517 @@ 4 3 -106.253338270504088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5760 % Double Excitation Contribution : 4.4240 % ||T1||/||T2|| : 4.6480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.970061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.067926 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.057892 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.050254 | | 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.045358 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.050254 | | 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.045358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6761 % Double Excitation Contribution : 4.3239 % ||T1||/||T2|| : 4.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.591693 | | 2 3 | 2 1 | 29 | | -0.327664 | | 3 2 | 1 1 | 13 | | 0.591693 | | 3 2 | 2 1 | 14 | | -0.327664 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012132 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012132 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014314 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014204 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014204 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014314 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.018311 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.016251 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.020401 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035223 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.023083 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008856 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.012926 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.013888 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022308 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010045 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019885 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.011533 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.014212 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.033958 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.011128 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025842 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.010487 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017466 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.014217 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025275 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.021619 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.030768 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016973 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.027196 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018322 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010338 | | 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.008968 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.016647 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013655 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.008994 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.009604 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.015875 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.011453 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018702 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015791 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.008973 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009282 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.009810 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013813 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.013671 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.011781 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009282 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.009810 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013813 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.013671 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011781 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.014887 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.030345 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.026150 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038425 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.010110 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.018113 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | 0.018311 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.016251 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.014212 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.033958 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | -0.011128 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025842 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.010487 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017466 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.030345 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.026150 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.038425 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020401 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.035223 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.023083 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008856 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.010338 | | 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.008968 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.016647 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013655 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.010110 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.018113 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.013888 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022308 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010045 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019885 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.011533 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.014217 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.012926 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.008994 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025275 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.021619 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.030768 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016973 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027196 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.018322 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.014887 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.009604 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.015875 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.011453 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.018702 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015791 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.008973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195628 Printed all double excitations greater than 0.008318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8398 % Double Excitation Contribution : 4.1602 % ||T1||/||T2|| : 4.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.594709 | | 2 3 | 2 1 | 29 | | 0.324842 | | 3 2 | 1 1 | 13 | | 0.594709 | | 3 2 | 2 1 | 14 | | -0.324842 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012201 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012201 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014417 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014417 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014417 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014417 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.018421 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.016336 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.020413 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035226 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.023127 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008864 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.012796 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.012759 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021226 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.009748 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019379 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.011281 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.014314 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.034143 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.011212 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025968 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.010535 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017560 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.014285 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025154 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.021598 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.030822 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.017036 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.027370 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018449 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010319 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.008187 | | 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.008981 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.016526 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013543 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.008929 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.009173 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.015189 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.011136 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018268 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015787 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.008988 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009261 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.009845 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.013842 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.013733 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011823 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009261 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.009845 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013842 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.013733 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011823 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.012796 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029251 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.025852 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038185 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.015189 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.018421 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.016336 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.014314 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.034143 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.011212 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.025968 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.010535 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017560 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.029251 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.025852 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.038185 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.020413 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035226 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.023127 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | -0.008864 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010319 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.008187 | | 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | 0.008981 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.016526 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.013543 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.015189 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.012759 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.021226 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.009748 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019379 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.011281 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.014285 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.012796 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.008929 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.025154 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.021598 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.030822 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.017036 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027370 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.018449 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.012796 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.009173 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.015189 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.011136 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.018268 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.015787 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.008988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195796 Printed all double excitations greater than 0.008159 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4380130577 11.9189416027 2 0.4428538496 12.0506662508 3 0.4475457108 12.1783382881 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.263319597273693 @@ 4 2 -106.258478805379596 @@ 4 3 -106.253786944196577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4632 % Double Excitation Contribution (+/-): 0.4082 % / 1.1286 % ||T1||/||T2|| : 8.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.982425 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.034245 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.029186 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.025560 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.025560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6015 % Double Excitation Contribution (+/-): 0.3670 % / 1.0314 % ||T1||/||T2|| : 8.3969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.583791 | | 2 3 | 2 1 | 29 | | -0.349547 | | 3 2 | 1 1 | 13 | | 0.583791 | | 3 2 | 2 1 | 14 | | -0.349547 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.005975 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.005975 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006971 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007068 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007068 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006971 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.007779 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.009106 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.006906 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008062 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010019 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017357 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011387 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.004967 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.006830 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011316 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005306 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010570 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.006198 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.006042 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.007066 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014564 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016783 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.005529 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011115 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012768 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005159 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006982 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.008623 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.005975 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007022 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007515 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011596 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.008200 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.010334 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011969 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014894 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007122 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008312 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.011002 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013364 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007623 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009020 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.005663 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.004877 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007647 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008994 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006394 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007347 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.004836 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006381 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.005358 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006329 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009250 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006912 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008300 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.004783 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.004836 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005591 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006799 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006739 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.004857 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005809 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.004836 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005591 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006799 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006739 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.004857 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005809 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006207 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014258 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.012630 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.018731 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007967 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.007779 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.009106 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006906 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.008062 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.006042 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.007066 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014564 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.016783 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.005529 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011115 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012768 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005159 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006982 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008623 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014258 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.012630 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018731 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010019 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017357 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011387 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.005663 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.004877 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007647 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008994 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006394 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007347 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007967 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006830 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011316 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005306 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010570 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.006198 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.005975 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007022 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.004967 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.004836 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011596 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.010334 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014894 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008312 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013364 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009020 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006207 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007515 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006381 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.005358 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009250 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008300 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.004783 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.008200 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011969 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006329 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007122 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011002 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006912 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.004730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5415 % Double Excitation Contribution (+/-): 0.3805 % / 1.0780 % ||T1||/||T2|| : 8.2196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.601303 | | 2 3 | 2 1 | 29 | | -0.331590 | | 3 2 | 1 1 | 13 | | -0.601303 | | 3 2 | 2 1 | 14 | | 0.331590 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006179 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006179 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007213 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007213 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007213 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007213 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.008032 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.009357 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.007133 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.008294 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010365 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017934 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.011758 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.005206 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.006958 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011184 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005101 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010162 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.005912 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.006242 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.007248 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015013 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017266 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.005667 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011442 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013131 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.005324 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007176 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008877 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.006151 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007222 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.008055 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012065 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.008695 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.010715 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012633 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015355 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007542 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008569 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011534 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013698 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.007968 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.009257 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.005343 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007194 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008441 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006028 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006922 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.006296 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.005148 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006432 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008908 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006938 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007763 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.004982 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005768 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007013 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006944 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.005005 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005977 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.004982 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005768 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007013 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006944 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.005005 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005977 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.007484 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.015324 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.013239 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019494 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.004963 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.008938 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.008032 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.009357 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007133 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.008294 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.006242 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.007248 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015013 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.017266 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.005667 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011442 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.013131 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005324 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007176 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008877 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015324 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.013239 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.019494 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010365 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017934 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011758 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.005343 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007194 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008441 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006028 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006922 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.004963 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008938 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006958 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011184 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005101 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010162 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.005912 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.006151 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007222 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005206 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012065 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.010715 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.015355 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008569 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013698 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009257 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007484 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.008055 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006296 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.005148 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008908 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007763 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.008695 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.012633 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006432 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007542 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011534 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006938 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.004831 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -106.7013326549963779 Iter. 1: Coupled cluster CC3 energy : -106.7093204259360562 Iter. 2: Coupled cluster CC3 energy : -106.7088550043865354 Iter. 3: Coupled cluster CC3 energy : -106.7089549848035830 Iter. 4: Coupled cluster CC3 energy : -106.7090041654749371 Iter. 5: Coupled cluster CC3 energy : -106.7090139062442518 Iter. 6: Coupled cluster CC3 energy : -106.7090085798800629 Iter. 7: Coupled cluster CC3 energy : -106.7090111660780281 Iter. 8: Coupled cluster CC3 energy : -106.7090117304673527 Iter. 9: Coupled cluster CC3 energy : -106.7090114206187224 Iter. 10: Coupled cluster CC3 energy : -106.7090114822178037 Iter. 11: Coupled cluster CC3 energy : -106.7090114831832750 CC3 energy converged to within 0.10D-07 is -106.709011483183 Final 2-norm of the CC vector function: 6.80559971D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4386894844 Total RSTAR energy: -106.7013326550 Total CC3 energy: -106.7090114832 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.359078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2237862384 6.0895333136 2 0.3064644699 8.3393224364 3 0.3582612614 9.7487848302 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.485225244797746 @@ 1 2 -106.402547013310240 @@ 1 3 -106.350750221832072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6354 % Double Excitation Contribution : 8.3646 % ||T1||/||T2|| : 3.3099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.773933 | | 1 1 | 2 2 | 30 | | -0.280825 | | 1 1 | 3 2 | 31 | | 0.405356 | | 1 1 | 4 2 | 32 | | -0.217766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.064832 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.073163 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.082941 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.059009 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.059009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.191453 Printed all double excitations greater than 0.057843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3172 % Double Excitation Contribution : 7.6828 % ||T1||/||T2|| : 3.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.206887 | | 1 1 | 2 2 | 30 | | 0.822207 | | 1 1 | 3 2 | 31 | | 0.310489 | | 1 1 | 4 2 | 32 | | 0.244140 | | 1 1 | 6 2 | 34 | | 0.198969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.104265 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.061168 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.056005 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.056005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192164 Printed all double excitations greater than 0.055436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3364 % Double Excitation Contribution : 7.6636 % ||T1||/||T2|| : 3.4711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.521539 | | 1 1 | 3 2 | 31 | | 0.743268 | | 1 1 | 4 2 | 32 | | -0.213819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.063121 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.077333 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.055929 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.055386 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.055386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.192184 Printed all double excitations greater than 0.055366 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= 0.358261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223786 6.089530 2 0.306463 8.339284 3 0.358260 9.748742 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.350751784010441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6354 % Double Excitation Contribution : 8.3646 % ||T1||/||T2|| : 3.3099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.773934 | | 1 1 | 2 2 | 30 | | -0.280825 | | 1 1 | 3 2 | 31 | | 0.405354 | | 1 1 | 4 2 | 32 | | -0.217766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.064832 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.073163 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.082941 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.059009 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.059009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.191453 Printed all double excitations greater than 0.057843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3172 % Double Excitation Contribution : 7.6828 % ||T1||/||T2|| : 3.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.206888 | | 1 1 | 2 2 | 30 | | 0.822208 | | 1 1 | 3 2 | 31 | | 0.310486 | | 1 1 | 4 2 | 32 | | 0.244141 | | 1 1 | 6 2 | 34 | | 0.198969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.104265 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.061168 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.056005 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.056005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192164 Printed all double excitations greater than 0.055436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3364 % Double Excitation Contribution : 7.6636 % ||T1||/||T2|| : 3.4711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.521536 | | 1 1 | 3 2 | 31 | | 0.743270 | | 1 1 | 4 2 | 32 | | -0.213819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.063120 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.077333 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.055929 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.055386 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.055386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.192184 Printed all double excitations greater than 0.055366 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= 0.306463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223842 6.091048 2 0.306483 8.339829 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.402528396890403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7891 % Double Excitation Contribution : 8.2109 % ||T1||/||T2|| : 3.3435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.774554 | | 1 1 | 2 2 | 30 | | -0.281295 | | 1 1 | 3 2 | 31 | | 0.405499 | | 1 1 | 4 2 | 32 | | -0.218127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.063584 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.071805 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.082004 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.058482 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.058482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4385 % Double Excitation Contribution : 7.5615 % ||T1||/||T2|| : 3.4964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.207298 | | 1 1 | 2 2 | 30 | | 0.822722 | | 1 1 | 3 2 | 31 | | 0.310761 | | 1 1 | 4 2 | 32 | | 0.244156 | | 1 1 | 6 2 | 34 | | 0.199018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.103166 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.060942 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.055520 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.055520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192290 Printed all double excitations greater than 0.054996 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223915 6.093024 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.485096953174420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0056 % Double Excitation Contribution : 7.9944 % ||T1||/||T2|| : 3.3925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.775403 | | 1 1 | 2 2 | 30 | | -0.281733 | | 1 1 | 3 2 | 31 | | 0.405807 | | 1 1 | 4 2 | 32 | | -0.218763 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.061809 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.069890 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.080648 | | 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.056911 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.057712 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.057712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.191839 Printed all double excitations greater than 0.056549 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.356589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2166736736 5.8959905813 2 0.3020038328 8.2179423280 3 0.3562852245 9.6950141332 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.492337809554968 @@ 1 2 -106.407007650354174 @@ 1 3 -106.352726258645106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5774 % Double Excitation Contribution (+/-): 0.7138 % / 1.7088 % ||T1||/||T2|| : 6.3465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.777290 | | 1 1 | 2 2 | 30 | | -0.315512 | | 1 1 | 3 2 | 31 | | 0.422976 | | 1 1 | 4 2 | 32 | | -0.239126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3340 % Double Excitation Contribution (+/-): 0.7564 % / 1.9096 % ||T1||/||T2|| : 6.0423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.237757 | | 1 1 | 2 2 | 30 | | 0.814778 | | 1 1 | 3 2 | 31 | | 0.333580 | | 1 1 | 4 2 | 32 | | 0.250831 | | 1 1 | 6 2 | 34 | | 0.257590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.034712 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.039317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1500 % Double Excitation Contribution (+/-): 0.8055 % / 2.0445 % ||T1||/||T2|| : 5.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.552325 | | 1 1 | 3 2 | 31 | | 0.748916 | | 1 1 | 4 2 | 32 | | -0.218788 | | 1 1 | 7 2 | 35 | | -0.200519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.040176 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033764 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= 0.356285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216671 5.895916 2 0.302001 8.217866 3 0.356282 9.694935 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.352729174085056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5774 % Double Excitation Contribution (+/-): 0.7138 % / 1.7088 % ||T1||/||T2|| : 6.3465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.777291 | | 1 1 | 2 2 | 30 | | -0.315510 | | 1 1 | 3 2 | 31 | | 0.422975 | | 1 1 | 4 2 | 32 | | -0.239125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3340 % Double Excitation Contribution (+/-): 0.7564 % / 1.9096 % ||T1||/||T2|| : 6.0423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.237756 | | 1 1 | 2 2 | 30 | | 0.814779 | | 1 1 | 3 2 | 31 | | 0.333579 | | 1 1 | 4 2 | 32 | | 0.250832 | | 1 1 | 6 2 | 34 | | 0.257590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.034712 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.039317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1500 % Double Excitation Contribution (+/-): 0.8055 % / 2.0445 % ||T1||/||T2|| : 5.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.552324 | | 1 1 | 3 2 | 31 | | 0.748917 | | 1 1 | 4 2 | 32 | | -0.218788 | | 1 1 | 7 2 | 35 | | -0.200519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.040176 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033764 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= 0.302001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216607 5.894187 2 0.301978 8.217241 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.407033434928081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6148 % Double Excitation Contribution (+/-): 0.7010 % / 1.6842 % ||T1||/||T2|| : 6.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.777410 | | 1 1 | 2 2 | 30 | | -0.315724 | | 1 1 | 3 2 | 31 | | 0.422982 | | 1 1 | 4 2 | 32 | | -0.239183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197600 Printed all double excitations greater than 0.030888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3817 % Double Excitation Contribution (+/-): 0.7421 % / 1.8762 % ||T1||/||T2|| : 6.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.238134 | | 1 1 | 2 2 | 30 | | 0.814866 | | 1 1 | 3 2 | 31 | | 0.333835 | | 1 1 | 4 2 | 32 | | 0.250747 | | 1 1 | 6 2 | 34 | | 0.257621 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.033959 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.038883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032362 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216512 5.891590 Converged root to diff. 0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.492499522252260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6680 % Double Excitation Contribution (+/-): 0.6829 % / 1.6491 % ||T1||/||T2|| : 6.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.777596 | | 1 1 | 2 2 | 30 | | -0.315783 | | 1 1 | 3 2 | 31 | | 0.423150 | | 1 1 | 4 2 | 32 | | -0.239248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030542 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.383232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2987276053 8.1287916424 2 0.3715728590 10.1110118278 3 0.3826504600 10.4124486863 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.410283877866433 @@ 2 2 -106.337438624200701 @@ 2 3 -106.326361023143193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2651 % Double Excitation Contribution : 7.7349 % ||T1||/||T2|| : 3.4538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.819578 | | 2 1 | 2 2 | 17 | | -0.461214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056788 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060945 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059926 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.057850 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.090362 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.060811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192109 Printed all double excitations greater than 0.055623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5815 % Double Excitation Contribution : 7.4185 % ||T1||/||T2|| : 3.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.764886 | | 1 2 | 2 1 | 32 | | -0.309109 | | 1 2 | 3 1 | 33 | | 0.382449 | | 1 2 | 4 1 | 34 | | -0.230230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.059071 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.069247 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.066784 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.057132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192439 Printed all double excitations greater than 0.054474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3229 % Double Excitation Contribution : 7.6771 % ||T1||/||T2|| : 3.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.466999 | | 2 1 | 2 2 | 17 | | 0.787283 | | 2 1 | 4 2 | 19 | | -0.237578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.080361 | | 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.056771 | | 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.056590 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.059983 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.055807 | | 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | -0.057209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192170 Printed all double excitations greater than 0.055415 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= 0.382650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298727 8.128779 2 0.371572 10.110996 3 0.382650 10.412432 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.326361624471332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2651 % Double Excitation Contribution : 7.7349 % ||T1||/||T2|| : 3.4538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.819578 | | 2 1 | 2 2 | 17 | | -0.461214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056788 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060945 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059926 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.057850 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.090362 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.060812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192109 Printed all double excitations greater than 0.055623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5815 % Double Excitation Contribution : 7.4185 % ||T1||/||T2|| : 3.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.764885 | | 1 2 | 2 1 | 32 | | -0.309109 | | 1 2 | 3 1 | 33 | | 0.382448 | | 1 2 | 4 1 | 34 | | -0.230230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.059071 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.069247 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.066783 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.057131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192439 Printed all double excitations greater than 0.054474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3229 % Double Excitation Contribution : 7.6771 % ||T1||/||T2|| : 3.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.466996 | | 2 1 | 2 2 | 17 | | 0.787283 | | 2 1 | 4 2 | 19 | | -0.237578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.080361 | | 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.056771 | | 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.056590 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.059983 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.055807 | | 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | -0.057209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192170 Printed all double excitations greater than 0.055415 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= 0.371572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298730 8.128858 2 0.371574 10.111035 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.337437769176148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2938 % Double Excitation Contribution : 7.7062 % ||T1||/||T2|| : 3.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.819729 | | 2 1 | 2 2 | 17 | | -0.461255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056615 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060826 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059806 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.057587 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.090136 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.060764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192139 Printed all double excitations greater than 0.055520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6049 % Double Excitation Contribution : 7.3951 % ||T1||/||T2|| : 3.5387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.764978 | | 1 2 | 2 1 | 32 | | -0.309134 | | 1 2 | 3 1 | 33 | | 0.382513 | | 1 2 | 4 1 | 34 | | -0.230271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.058945 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.069159 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.066594 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.057036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192463 Printed all double excitations greater than 0.054388 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298740 8.129139 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.410271125962069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4632 % Double Excitation Contribution : 7.5368 % ||T1||/||T2|| : 3.5026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.820613 | | 2 1 | 2 2 | 17 | | -0.461490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055626 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060131 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059103 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.056011 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.088778 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.060448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.192316 Printed all double excitations greater than 0.054907 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.380843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2969495844 8.0804092309 2 0.3672089742 9.9922644814 3 0.3807016281 10.3594182707 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.412061898827702 @@ 2 2 -106.341802509016915 @@ 2 3 -106.328309855114128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3365 % Double Excitation Contribution (+/-): 0.6930 % / 1.9705 % ||T1||/||T2|| : 6.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.829712 | | 2 1 | 2 2 | 17 | | -0.487210 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.045673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5880 % Double Excitation Contribution (+/-): 0.6296 % / 1.7824 % ||T1||/||T2|| : 6.3608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.771446 | | 1 2 | 2 1 | 32 | | -0.334441 | | 1 2 | 3 1 | 33 | | 0.392850 | | 1 2 | 4 1 | 34 | | -0.263692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.032741 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.033014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3029 % Double Excitation Contribution (+/-): 0.7394 % / 1.9577 % ||T1||/||T2|| : 6.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.503102 | | 2 1 | 2 2 | 17 | | 0.797432 | | 2 1 | 4 2 | 19 | | -0.256970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.040724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032846 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= 0.380702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296948 8.080375 2 0.367208 9.992235 3 0.380700 10.359384 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.328311113364180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3365 % Double Excitation Contribution (+/-): 0.6930 % / 1.9705 % ||T1||/||T2|| : 6.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.829713 | | 2 1 | 2 2 | 17 | | -0.487208 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.045673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5880 % Double Excitation Contribution (+/-): 0.6296 % / 1.7824 % ||T1||/||T2|| : 6.3608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.771446 | | 1 2 | 2 1 | 32 | | -0.334441 | | 1 2 | 3 1 | 33 | | 0.392850 | | 1 2 | 4 1 | 34 | | -0.263692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.032741 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.033014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3029 % Double Excitation Contribution (+/-): 0.7394 % / 1.9577 % ||T1||/||T2|| : 6.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.503100 | | 2 1 | 2 2 | 17 | | 0.797433 | | 2 1 | 4 2 | 19 | | -0.256971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.040724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032846 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= 0.367208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296950 8.080421 2 0.367200 9.992008 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.341811938899667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3488 % Double Excitation Contribution (+/-): 0.6898 % / 1.9614 % ||T1||/||T2|| : 6.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.829791 | | 2 1 | 2 2 | 17 | | -0.487206 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.045538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5981 % Double Excitation Contribution (+/-): 0.6266 % / 1.7753 % ||T1||/||T2|| : 6.3745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.771488 | | 1 2 | 2 1 | 32 | | -0.334438 | | 1 2 | 3 1 | 33 | | 0.392880 | | 1 2 | 4 1 | 34 | | -0.263730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.032688 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.032904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030996 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296937 8.080073 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.412074268672498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4084 % Double Excitation Contribution (+/-): 0.6746 % / 1.9171 % ||T1||/||T2|| : 6.1307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.830119 | | 2 1 | 2 2 | 17 | | -0.487254 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.044853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032197 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.383232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2987276053 8.1287916424 2 0.3715728590 10.1110118278 3 0.3826504600 10.4124486863 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.410283877866433 @@ 3 2 -106.337438624200729 @@ 3 3 -106.326361023143207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2651 % Double Excitation Contribution : 7.7349 % ||T1||/||T2|| : 3.4538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.819578 | | 3 1 | 2 2 | 17 | | -0.461214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059926 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056788 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060945 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.057850 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.090362 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.060811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192109 Printed all double excitations greater than 0.055623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5815 % Double Excitation Contribution : 7.4185 % ||T1||/||T2|| : 3.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.764886 | | 1 3 | 2 1 | 38 | | -0.309109 | | 1 3 | 3 1 | 39 | | 0.382449 | | 1 3 | 4 1 | 40 | | -0.230230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.057132 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.059071 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.069247 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.066784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192439 Printed all double excitations greater than 0.054474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3229 % Double Excitation Contribution : 7.6771 % ||T1||/||T2|| : 3.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.466999 | | 3 1 | 2 2 | 17 | | 0.787283 | | 3 1 | 4 2 | 19 | | -0.237578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.080361 | | 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.056771 | | 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.057209 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.055807 | | 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.056590 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | -0.059983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192170 Printed all double excitations greater than 0.055415 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= 0.382650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298727 8.128779 2 0.371572 10.110996 3 0.382650 10.412432 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.326361624471332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2651 % Double Excitation Contribution : 7.7349 % ||T1||/||T2|| : 3.4538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.819578 | | 3 1 | 2 2 | 17 | | -0.461214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059926 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056788 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060945 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.057850 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.090362 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.060812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192109 Printed all double excitations greater than 0.055623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5815 % Double Excitation Contribution : 7.4185 % ||T1||/||T2|| : 3.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.764885 | | 1 3 | 2 1 | 38 | | -0.309109 | | 1 3 | 3 1 | 39 | | 0.382448 | | 1 3 | 4 1 | 40 | | -0.230230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.057131 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.059071 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.069247 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.066783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192439 Printed all double excitations greater than 0.054474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3229 % Double Excitation Contribution : 7.6771 % ||T1||/||T2|| : 3.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.466996 | | 3 1 | 2 2 | 17 | | 0.787283 | | 3 1 | 4 2 | 19 | | -0.237578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.080361 | | 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.056771 | | 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.057209 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.055807 | | 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.056590 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | -0.059983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192170 Printed all double excitations greater than 0.055415 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= 0.371572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298730 8.128858 2 0.371574 10.111035 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.337437769176177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2938 % Double Excitation Contribution : 7.7062 % ||T1||/||T2|| : 3.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.819729 | | 3 1 | 2 2 | 17 | | -0.461255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059806 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056615 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060826 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.057587 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.090136 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.060764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192139 Printed all double excitations greater than 0.055520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6049 % Double Excitation Contribution : 7.3951 % ||T1||/||T2|| : 3.5387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.764978 | | 1 3 | 2 1 | 38 | | -0.309134 | | 1 3 | 3 1 | 39 | | 0.382513 | | 1 3 | 4 1 | 40 | | -0.230271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.057036 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.058945 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.069159 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.066594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192463 Printed all double excitations greater than 0.054388 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298740 8.129139 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.410271125962069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4632 % Double Excitation Contribution : 7.5368 % ||T1||/||T2|| : 3.5026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.820613 | | 3 1 | 2 2 | 17 | | -0.461490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059103 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055626 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060131 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.056011 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.088778 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.060448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.192316 Printed all double excitations greater than 0.054907 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.380843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2969495844 8.0804092309 2 0.3672089742 9.9922644814 3 0.3807016281 10.3594182707 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.412061898827702 @@ 3 2 -106.341802509016929 @@ 3 3 -106.328309855114128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3365 % Double Excitation Contribution (+/-): 0.6930 % / 1.9705 % ||T1||/||T2|| : 6.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.829712 | | 3 1 | 2 2 | 17 | | -0.487210 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.045673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5880 % Double Excitation Contribution (+/-): 0.6296 % / 1.7824 % ||T1||/||T2|| : 6.3608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.771446 | | 1 3 | 2 1 | 38 | | -0.334441 | | 1 3 | 3 1 | 39 | | 0.392850 | | 1 3 | 4 1 | 40 | | -0.263692 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.032741 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.033014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3029 % Double Excitation Contribution (+/-): 0.7394 % / 1.9577 % ||T1||/||T2|| : 6.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.503102 | | 3 1 | 2 2 | 17 | | 0.797432 | | 3 1 | 4 2 | 19 | | -0.256970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.040724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032846 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= 0.380702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296948 8.080375 2 0.367208 9.992235 3 0.380700 10.359384 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.328311113364180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3365 % Double Excitation Contribution (+/-): 0.6930 % / 1.9705 % ||T1||/||T2|| : 6.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.829713 | | 3 1 | 2 2 | 17 | | -0.487208 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.045673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5880 % Double Excitation Contribution (+/-): 0.6296 % / 1.7824 % ||T1||/||T2|| : 6.3608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.771446 | | 1 3 | 2 1 | 38 | | -0.334441 | | 1 3 | 3 1 | 39 | | 0.392850 | | 1 3 | 4 1 | 40 | | -0.263692 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.032741 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.033014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3029 % Double Excitation Contribution (+/-): 0.7394 % / 1.9577 % ||T1||/||T2|| : 6.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.503100 | | 3 1 | 2 2 | 17 | | 0.797433 | | 3 1 | 4 2 | 19 | | -0.256971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.040724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032846 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= 0.367208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296950 8.080421 2 0.367200 9.992008 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.341811938899696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3488 % Double Excitation Contribution (+/-): 0.6898 % / 1.9614 % ||T1||/||T2|| : 6.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.829791 | | 3 1 | 2 2 | 17 | | -0.487206 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.045538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5981 % Double Excitation Contribution (+/-): 0.6266 % / 1.7753 % ||T1||/||T2|| : 6.3745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.771488 | | 1 3 | 2 1 | 38 | | -0.334438 | | 1 3 | 3 1 | 39 | | 0.392880 | | 1 3 | 4 1 | 40 | | -0.263730 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.032688 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.032904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030996 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296937 8.080073 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.412074268672498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4084 % Double Excitation Contribution (+/-): 0.6746 % / 1.9171 % ||T1||/||T2|| : 6.1307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.830119 | | 3 1 | 2 2 | 17 | | -0.487254 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.044853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032197 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.447994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4372667351 11.8986331298 2 0.4459566918 12.1350988808 3 0.4475723345 12.1790627548 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.271744748129635 @@ 4 2 -106.263054791409886 @@ 4 3 -106.261439148719958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3019 % Double Excitation Contribution : 7.6981 % ||T1||/||T2|| : 3.4627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.952737 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.100802 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.069875 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.062468 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.069922 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.064140 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.055519 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.062468 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.069922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192148 Printed all double excitations greater than 0.055491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7081 % Double Excitation Contribution : 7.2919 % ||T1||/||T2|| : 3.5657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.581357 | | 2 3 | 2 1 | 29 | | -0.323244 | | 3 2 | 1 1 | 13 | | 0.581357 | | 3 2 | 2 1 | 14 | | -0.323244 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.054815 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.054815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192570 Printed all double excitations greater than 0.054007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8589 % Double Excitation Contribution : 7.1411 % ||T1||/||T2|| : 3.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.585329 | | 2 3 | 2 1 | 29 | | 0.320359 | | 3 2 | 1 1 | 13 | | 0.585329 | | 3 2 | 2 1 | 14 | | -0.320359 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.055211 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.055211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.192727 Printed all double excitations greater than 0.053446 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= 0.447572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437266 11.898617 2 0.445956 12.135083 3 0.447572 12.179046 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.261439777990049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3019 % Double Excitation Contribution : 7.6981 % ||T1||/||T2|| : 3.4627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.952737 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.100802 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.069875 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.062468 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.069922 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.064140 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.055519 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.062468 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.069922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192148 Printed all double excitations greater than 0.055491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7081 % Double Excitation Contribution : 7.2919 % ||T1||/||T2|| : 3.5657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.581357 | | 2 3 | 2 1 | 29 | | -0.323244 | | 3 2 | 1 1 | 13 | | 0.581357 | | 3 2 | 2 1 | 14 | | -0.323244 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.054815 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.054815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192570 Printed all double excitations greater than 0.054007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8589 % Double Excitation Contribution : 7.1411 % ||T1||/||T2|| : 3.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.585329 | | 2 3 | 2 1 | 29 | | 0.320359 | | 3 2 | 1 1 | 13 | | 0.585329 | | 3 2 | 2 1 | 14 | | -0.320359 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.055211 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.055211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.192727 Printed all double excitations greater than 0.053446 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= 0.445956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437269 11.898682 2 0.445958 12.135133 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.263053544996666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3066 % Double Excitation Contribution : 7.6934 % ||T1||/||T2|| : 3.4638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.952768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.100759 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.069864 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.062443 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.069902 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.064097 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.055487 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.062443 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.069902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192153 Printed all double excitations greater than 0.055474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7129 % Double Excitation Contribution : 7.2871 % ||T1||/||T2|| : 3.5669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.581398 | | 2 3 | 2 1 | 29 | | -0.323213 | | 3 2 | 1 1 | 13 | | 0.581398 | | 3 2 | 2 1 | 14 | | -0.323213 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.054790 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.054790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192575 Printed all double excitations greater than 0.053989 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437267 11.898635 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.271744679571540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3265 % Double Excitation Contribution : 7.6735 % ||T1||/||T2|| : 3.4687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.952872 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.100582 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.069824 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.062312 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.069811 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.063893 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.062312 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.069811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192173 Printed all double excitations greater than 0.055402 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.447546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4376146145 11.9080994099 2 0.4429867572 12.0542828497 3 0.4472020745 12.1689874684 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.271396868727166 @@ 4 2 -106.266024725996559 @@ 4 3 -106.261809408694717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2006 % Double Excitation Contribution (+/-): 0.7791 % / 2.0203 % ||T1||/||T2|| : 5.8925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.973860 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.051356 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.035576 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.035867 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.035867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4009 % Double Excitation Contribution (+/-): 0.7977 % / 1.8014 % ||T1||/||T2|| : 6.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.578962 | | 2 3 | 2 1 | 29 | | -0.344360 | | 3 2 | 1 1 | 13 | | 0.578962 | | 3 2 | 2 1 | 14 | | -0.344360 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007328 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007425 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007425 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007328 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.018074 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.018999 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.014874 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.015753 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011600 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019228 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011929 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008787 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009077 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014206 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011565 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.013323 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.014234 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.025054 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.027214 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.008747 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.009826 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.014458 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.016121 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008402 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010161 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006978 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012489 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.018401 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012783 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.015266 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017318 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020595 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008876 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010021 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012782 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015224 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008157 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009567 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.009565 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010581 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007384 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008150 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.007721 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.008572 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.012334 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.013713 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007998 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008954 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009658 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007506 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008772 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012123 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008023 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009306 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006691 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007721 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007367 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006691 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007721 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007367 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010010 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020906 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.017441 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024338 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011392 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018074 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.018999 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.014874 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.015753 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.013323 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014234 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.025054 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.027214 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.008747 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.009826 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.014458 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016121 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008402 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010161 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020906 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.017441 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024338 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011600 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019228 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011929 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009565 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010581 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007384 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008150 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.007721 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.008572 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.012334 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.013713 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007998 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008954 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011392 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.009077 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014206 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011565 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.006978 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008787 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018401 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.015266 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020595 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010021 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015224 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009567 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010010 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012489 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009658 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007506 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012123 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009306 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012783 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017318 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008772 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008876 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012782 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008023 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.006449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2903 % Double Excitation Contribution (+/-): 0.8392 % / 1.8704 % ||T1||/||T2|| : 5.9921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.597557 | | 2 3 | 2 1 | 29 | | -0.329953 | | 3 2 | 1 1 | 13 | | -0.597557 | | 3 2 | 2 1 | 14 | | 0.329953 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007597 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007597 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007597 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007597 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.018881 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.019704 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.015532 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.016342 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012032 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019908 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.012344 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009172 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.009150 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014054 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011240 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.013937 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.014745 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.026044 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.028185 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.009133 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.010159 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.014980 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.016658 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008662 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010498 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007193 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013350 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019132 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013553 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015856 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018290 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021293 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009421 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010367 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013448 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015662 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.008558 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.009846 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.009431 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.010233 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.007252 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.007868 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.007669 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.008298 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011953 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.013173 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007707 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008581 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009477 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007260 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008957 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011744 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008165 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008832 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006929 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007988 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007612 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006929 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007988 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007612 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011060 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022073 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018228 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025335 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012026 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018881 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.019704 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.015532 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.016342 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.013937 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014745 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.026044 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.028185 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.009133 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.010159 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.014980 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016658 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008662 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010498 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022073 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.018228 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025335 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012032 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019908 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012344 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009431 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010233 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007252 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.007868 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.007669 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.008298 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.011953 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.013173 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007707 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008581 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012026 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.009150 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014054 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011240 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007193 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009172 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019132 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.015856 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021293 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010367 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015662 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009846 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011060 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013350 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009477 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007260 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011744 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008832 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.013553 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018290 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008957 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009421 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013448 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008165 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.006584 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= 0.447202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437611 11.908014 2 0.442984 12.054208 3 0.447199 12.168912 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.261812191833798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2006 % Double Excitation Contribution (+/-): 0.7791 % / 2.0203 % ||T1||/||T2|| : 5.8925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.973861 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.051356 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.035576 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.035867 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.035867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4009 % Double Excitation Contribution (+/-): 0.7977 % / 1.8014 % ||T1||/||T2|| : 6.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.578962 | | 2 3 | 2 1 | 29 | | -0.344361 | | 3 2 | 1 1 | 13 | | 0.578962 | | 3 2 | 2 1 | 14 | | -0.344361 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007328 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007425 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007425 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007328 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.018074 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.018999 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.014874 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.015753 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011600 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019228 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011929 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008787 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009077 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014206 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011565 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.013323 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.014234 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.025054 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.027214 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.008747 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.009826 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.014458 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.016121 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008402 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010161 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006978 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012489 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.018401 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012783 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.015266 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017318 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020595 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008876 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010021 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012782 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015224 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008157 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009567 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.009565 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010581 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007384 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008150 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.007721 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.008572 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.012334 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.013713 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007998 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008954 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009658 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007506 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008772 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012123 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008023 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009306 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006691 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007721 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007367 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006691 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007721 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007367 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010010 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020906 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.017441 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024338 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011392 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018074 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.018999 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.014874 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.015753 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.013323 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014234 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.025054 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.027214 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.008747 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.009826 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.014458 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016121 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008402 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010161 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020906 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.017441 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024338 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011600 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019228 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011929 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009565 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010581 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007384 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008150 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.007721 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.008572 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.012334 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.013713 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007998 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008954 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011392 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.009077 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014206 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011565 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.006978 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008787 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018401 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.015266 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020595 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010021 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015224 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009567 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010010 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012489 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009658 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007506 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012123 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009306 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012783 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017318 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008772 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008876 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012782 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008023 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.006449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2903 % Double Excitation Contribution (+/-): 0.8392 % / 1.8704 % ||T1||/||T2|| : 5.9921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.597557 | | 2 3 | 2 1 | 29 | | -0.329953 | | 3 2 | 1 1 | 13 | | -0.597557 | | 3 2 | 2 1 | 14 | | 0.329953 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007597 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007597 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007597 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007597 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.018881 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.019704 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.015532 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.016342 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012032 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019908 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.012344 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009172 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.009150 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014054 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011240 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.013937 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.014745 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.026044 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.028185 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.009133 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.010159 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.014980 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.016658 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008662 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010498 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007193 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013350 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019132 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013553 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015856 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018290 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021293 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009421 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010367 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013448 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015662 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.008558 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.009846 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.009431 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.010233 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.007252 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.007868 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.007669 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.008298 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011953 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.013173 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007707 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008581 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009477 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007260 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008957 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011744 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008165 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008832 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006929 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007988 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007612 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006929 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007988 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007612 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011060 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022073 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018228 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025335 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012026 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018881 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.019704 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.015532 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.016342 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.013937 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014745 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.026044 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.028185 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.009133 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.010159 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.014980 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016658 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008662 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010498 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022073 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.018228 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025335 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012032 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019908 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012344 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009431 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010233 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007252 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.007868 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.007669 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.008298 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.011953 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.013173 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007707 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008581 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012026 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.009150 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014054 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011240 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007193 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009172 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019132 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.015856 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021293 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010367 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015662 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009846 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011060 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013350 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009477 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007260 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011744 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008832 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.013553 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018290 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008957 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009421 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013448 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008165 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.006584 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= 0.442984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437620 11.908238 2 0.442994 12.054467 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.266017971555868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2047 % Double Excitation Contribution (+/-): 0.7779 % / 2.0174 % ||T1||/||T2|| : 5.8969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.973889 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.051305 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.035562 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.035842 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.035842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197185 Printed all double excitations greater than 0.033438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4052 % Double Excitation Contribution (+/-): 0.7962 % / 1.7986 % ||T1||/||T2|| : 6.1268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.579001 | | 2 3 | 2 1 | 29 | | -0.344363 | | 3 2 | 1 1 | 13 | | 0.579001 | | 3 2 | 2 1 | 14 | | -0.344363 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007327 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007425 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007425 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007327 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.018039 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.018963 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.014850 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.015727 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011597 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019226 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011928 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008775 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009071 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014199 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011565 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.013298 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.014209 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.025023 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.027180 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.008735 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.009814 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.014451 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.016114 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008401 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010159 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006979 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012473 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.018380 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012766 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.015249 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017306 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020581 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008871 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010016 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012781 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015222 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008157 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009566 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.009555 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010566 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007377 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008141 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.007714 | | 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.008561 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.012325 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.013700 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007995 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008950 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009650 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007500 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008766 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012116 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008021 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009304 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006688 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007719 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007366 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006688 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007719 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007366 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009995 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020879 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.017425 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024328 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011383 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018039 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.018963 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.014850 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.015727 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.013298 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014209 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.025023 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.027180 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.008735 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.009814 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.014451 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016114 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008401 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010159 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020879 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.017425 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024328 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011597 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019226 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011928 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009555 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010566 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007377 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008141 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.007714 | | 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.008561 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.012325 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.013700 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007995 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008950 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011383 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.009071 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014199 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011565 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.006979 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008775 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018380 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.015249 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020581 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010016 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015222 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009566 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009995 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012473 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009650 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007500 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012116 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009304 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012766 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017306 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008766 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008871 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012781 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008021 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.006443 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437622 11.908299 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.271389545154477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2097 % Double Excitation Contribution (+/-): 0.7765 % / 2.0138 % ||T1||/||T2|| : 5.9024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.973915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.051246 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.035547 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.035811 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.035811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033408 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.4386894844 Total MP2 energy: -106.7024063153 Total CC2 energy: -106.7060842096 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1952565 | 5.31320 | 42853.849 | 92.68 | | ^1A1 | 2 | 0.2736260 | 7.44574 | 60053.976 | 92.81 | | ^1A1 | 3 | 0.3213661 | 8.74482 | 70531.711 | 92.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1919088 | 5.22210 | 42119.117 | 97.77 | | ^3A1 | 2 | 0.2708642 | 7.37059 | 59447.811 | 97.40 | | ^3A1 | 3 | 0.3200467 | 8.70891 | 70242.138 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2671576 | 7.26973 | 58634.310 | 92.68 | | ^1B1 | 2 | 0.3471988 | 9.44776 | 76201.330 | 93.25 | | ^1B1 | 3 | 0.3503113 | 9.53245 | 76884.432 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2661690 | 7.24283 | 58417.345 | 97.36 | | ^3B1 | 2 | 0.3446767 | 9.37913 | 75647.798 | 97.67 | | ^3B1 | 3 | 0.3486636 | 9.48762 | 76522.824 | 97.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2671576 | 7.26973 | 58634.310 | 92.68 | | ^1B2 | 2 | 0.3471988 | 9.44776 | 76201.330 | 93.25 | | ^1B2 | 3 | 0.3503113 | 9.53245 | 76884.432 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2661690 | 7.24283 | 58417.345 | 97.36 | | ^3B2 | 2 | 0.3446767 | 9.37913 | 75647.798 | 97.67 | | ^3B2 | 3 | 0.3486636 | 9.48762 | 76522.824 | 97.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4068974 | 11.07224 | 89303.654 | 92.95 | | ^1A2 | 2 | 0.4175407 | 11.36186 | 91639.581 | 93.10 | | ^1A2 | 3 | 0.4188573 | 11.39769 | 91928.540 | 93.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4074295 | 11.08672 | 89420.447 | 97.37 | | ^3A2 | 2 | 0.4156351 | 11.31001 | 91221.359 | 97.45 | | ^3A2 | 3 | 0.4186501 | 11.39205 | 91883.075 | 97.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5108277038 2 ^1A1 -106.4324581605 3 ^1A1 -106.3847180844 1 ^3A1 -106.5141753882 2 ^3A1 -106.4352200520 3 ^3A1 -106.3860374767 1 ^1B1 -106.4389266316 2 ^1B1 -106.3588854001 3 ^1B1 -106.3557729574 1 ^3B1 -106.4399151990 2 ^3B1 -106.3614074775 3 ^3B1 -106.3574205671 1 ^1B2 -106.4389266316 2 ^1B2 -106.3588854001 3 ^1B2 -106.3557729574 1 ^3B2 -106.4399151990 2 ^3B2 -106.3614074775 3 ^3B2 -106.3574205671 1 ^1A2 -106.2991868202 2 ^1A2 -106.2885435528 3 ^1A2 -106.2872269590 1 ^3A2 -106.2986546701 2 ^3A2 -106.2904491135 3 ^3A2 -106.2874341137 Total SCF energy: -106.4386894844 Total RSTAR energy: -106.7060842096 Total CCSD energy: -106.7013326550 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2255474 | 6.13746 | 49501.928 | 95.42 | | ^1A1 | 2 | 0.3072978 | 8.36200 | 67444.072 | 95.59 | | ^1A1 | 3 | 0.3590780 | 9.77101 | 78808.514 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2151887 | 5.85558 | 47228.450 | 98.60 | | ^3A1 | 2 | 0.3015351 | 8.20519 | 66179.300 | 98.53 | | ^3A1 | 3 | 0.3565885 | 9.70327 | 78262.136 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2989807 | 8.13568 | 65618.683 | 95.61 | | ^1B1 | 2 | 0.3721097 | 10.12562 | 81668.646 | 95.52 | | ^1B1 | 3 | 0.3832324 | 10.42829 | 84109.799 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2968012 | 8.07637 | 65140.329 | 98.53 | | ^3B1 | 2 | 0.3665393 | 9.97404 | 80446.071 | 98.61 | | ^3B1 | 3 | 0.3808432 | 10.36327 | 83585.413 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2989807 | 8.13568 | 65618.683 | 95.61 | | ^1B2 | 2 | 0.3721097 | 10.12562 | 81668.646 | 95.52 | | ^1B2 | 3 | 0.3832324 | 10.42829 | 84109.799 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2968012 | 8.07637 | 65140.329 | 98.53 | | ^3B2 | 2 | 0.3665393 | 9.97404 | 80446.071 | 98.61 | | ^3B2 | 3 | 0.3808432 | 10.36327 | 83585.413 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4377713 | 11.91236 | 96079.701 | 95.58 | | ^1A2 | 2 | 0.4464130 | 12.14752 | 97976.327 | 95.68 | | ^1A2 | 3 | 0.4479944 | 12.19055 | 98323.401 | 95.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4380131 | 11.91894 | 96132.753 | 98.46 | | ^3A2 | 2 | 0.4428538 | 12.05067 | 97195.184 | 98.60 | | ^3A2 | 3 | 0.4475457 | 12.17834 | 98224.929 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.4757852733 2 ^1A1 -106.3940348514 3 ^1A1 -106.3422546414 1 ^3A1 -106.4861440001 2 ^3A1 -106.3997975733 3 ^3A1 -106.3447441224 1 ^1B1 -106.4023519322 2 ^1B1 -106.3292229192 3 ^1B1 -106.3181002070 1 ^3B1 -106.4045314758 2 ^3B1 -106.3347933819 3 ^3B1 -106.3204894871 1 ^1B2 -106.4023519322 2 ^1B2 -106.3292229192 3 ^1B2 -106.3181002070 1 ^3B2 -106.4045314758 2 ^3B2 -106.3347933819 3 ^3B2 -106.3204894871 1 ^1A2 -106.2635613218 2 ^1A2 -106.2549196575 3 ^1A2 -106.2533382705 1 ^3A2 -106.2633195973 2 ^3A2 -106.2584788054 3 ^3A2 -106.2537869442 Total SCF energy: -106.4386894844 Total RSTAR energy: -106.7013326550 Total CC3 energy: -106.7090114832 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2239145 | 6.09302 | 49143.558 | 92.01 | | ^1A1 | 2 | 0.3064831 | 8.33983 | 67265.262 | 92.44 | | ^1A1 | 3 | 0.3582597 | 9.74874 | 78628.915 | 92.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2165120 | 5.89159 | 47518.882 | 97.67 | | ^3A1 | 2 | 0.3019780 | 8.21724 | 66276.520 | 97.38 | | ^3A1 | 3 | 0.3562823 | 9.69493 | 78194.928 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2987404 | 8.12914 | 65565.929 | 92.46 | | ^1B1 | 2 | 0.3715737 | 10.11104 | 81551.003 | 92.60 | | ^1B1 | 3 | 0.3826499 | 10.41243 | 83981.936 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2969372 | 8.08007 | 65170.185 | 97.41 | | ^3B1 | 2 | 0.3671995 | 9.99201 | 80590.984 | 97.60 | | ^3B1 | 3 | 0.3807004 | 10.35938 | 83554.073 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2987404 | 8.12914 | 65565.929 | 92.46 | | ^1B2 | 2 | 0.3715737 | 10.11104 | 81551.003 | 92.60 | | ^1B2 | 3 | 0.3826499 | 10.41243 | 83981.936 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2969372 | 8.08007 | 65170.185 | 97.41 | | ^3B2 | 2 | 0.3671995 | 9.99201 | 80590.984 | 97.60 | | ^3B2 | 3 | 0.3807004 | 10.35938 | 83554.073 | 97.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4372668 | 11.89863 | 95968.970 | 92.33 | | ^1A2 | 2 | 0.4459579 | 12.13513 | 97876.453 | 92.71 | | ^1A2 | 3 | 0.4475717 | 12.17905 | 98230.634 | 92.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4376219 | 11.90830 | 96046.913 | 97.21 | | ^3A2 | 2 | 0.4429935 | 12.05447 | 97225.837 | 97.41 | | ^3A2 | 3 | 0.4471993 | 12.16891 | 98148.899 | 97.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.4850969532 2 ^1A1 -106.4025283969 3 ^1A1 -106.3507517840 1 ^3A1 -106.4924995223 2 ^3A1 -106.4070334349 3 ^3A1 -106.3527291741 1 ^1B1 -106.4102711260 2 ^1B1 -106.3374377692 3 ^1B1 -106.3263616245 1 ^3B1 -106.4120742687 2 ^3B1 -106.3418119389 3 ^3B1 -106.3283111134 1 ^1B2 -106.4102711260 2 ^1B2 -106.3374377692 3 ^1B2 -106.3263616245 1 ^3B2 -106.4120742687 2 ^3B2 -106.3418119389 3 ^3B2 -106.3283111134 1 ^1A2 -106.2717446796 2 ^1A2 -106.2630535450 3 ^1A2 -106.2614397780 1 ^3A2 -106.2713895452 2 ^3A2 -106.2660179716 3 ^3A2 -106.2618121918 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5576.473 682.403 Date and time (Linux) : Wed Oct 9 17:22:11 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 32 minutes 58 seconds Total wall time used in DALTON: 11 minutes 23 seconds Date and time (Linux) : Wed Oct 9 17:22:11 2019 Host name : nazare076.cluster