************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:47:31 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.43151503 Isotope 1 3 : 0.00000000 0.00000000 -1.16848497 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 -1.1684849719 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.673121 0.000000 1.000000 0.000000 IC 3.673121 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 137588.43 MHz ( 4.589456 cm-1) @ Nuclear repulsion energy : 16.875000000000 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 0.37818034 0.96123848 3.20634643 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 1.12 seconds Total CPU time used in HERMIT: 1.17 seconds Total wall time used in HERMIT: 0.21 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.384945 -2.863850 -1.394912 -0.560677 -0.179567 -0.105248 Huckel EWMO eigenvalues for symmetry : 2 -0.744626 -0.115374 Huckel EWMO eigenvalues for symmetry : 3 -0.744626 -0.115374 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:47:31 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.36 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -105.893559361 2.79D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.942028 @ MULPOP Li 0.74; F -0.74; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.203153969 7.19D-01 -3.10D-01 4 1 1 0 Virial theorem: -V/T = 1.973782 @ MULPOP Li 0.24; F -0.24; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.242335916 3.19D-01 -3.92D-02 4 1 1 0 Virial theorem: -V/T = 1.965548 @ MULPOP Li 0.21; F -0.21; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.252807896 1.17D-01 -1.05D-02 4 1 1 0 Virial theorem: -V/T = 1.970989 @ MULPOP Li 0.14; F -0.14; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.255767657 4.14D-02 -2.96D-03 4 1 1 0 Virial theorem: -V/T = 1.970575 @ MULPOP Li 0.14; F -0.14; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.256348361 9.85D-03 -5.81D-04 4 1 1 0 Virial theorem: -V/T = 1.970775 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 7 -106.256375197 1.98D-03 -2.68D-05 4 1 1 0 Virial theorem: -V/T = 1.970768 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 8 -106.256376006 5.42D-04 -8.09D-07 4 1 1 0 Virial theorem: -V/T = 1.970780 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 9 -106.256376050 7.96D-05 -4.35D-08 4 1 1 0 Virial theorem: -V/T = 1.970776 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 10 -106.256376051 1.18D-05 -1.07D-09 4 1 1 0 Virial theorem: -V/T = 1.970776 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 11 -106.256376051 2.34D-06 -2.00D-11 4 1 1 0 Virial theorem: -V/T = 1.970776 @ MULPOP Li 0.14; F -0.14; ----------------------------------------------------------------------------- @ 12 -106.256376051 4.93D-07 -6.54D-13 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -106.256376050976 4.93D-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 -26.16068896 -2.61482190 -1.35270086 -0.43765764 0.02121637 0.05653185 0.12802367 0.19764562 0.24256567 0.28708893 0.40402987 0.58438378 0.75108086 0.75884018 0.77357350 0.97355376 1.08680452 1.44817243 1.63116701 2.44406291 2.57842119 3.13580882 3.95775499 5.51879536 2 B1 -0.63697945 0.04339004 0.16504077 0.26207019 0.46957702 0.75844277 0.78549509 0.84978297 1.16222031 1.66056016 2.97583479 4.56199712 7.37318651 7.42992849 9.23747854 9.60798903 3 B2 -0.63697945 0.04339004 0.16504077 0.26207019 0.46957702 0.75844277 0.78549509 0.84978297 1.16222031 1.66056016 2.97583479 4.56199712 7.37318651 7.42992849 9.23747854 9.60798903 4 A2 0.24256567 0.75884018 0.77357350 2.57842119 7.36097208 9.10932911 E(LUMO) : 0.02121637 au (symmetry 1) - E(HOMO) : -0.43765764 au (symmetry 1) ------------------------------------------ gap : 0.45887401 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.543 0.091 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.256376050976 @ Nuclear repulsion: 16.875000000000 @ Electronic energy: -123.131376050976 @ Final gradient norm: 0.000000492823 Date and time (Linux) : Wed Oct 9 16:47:31 2019 Host name : nazare087.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 -0.0009 -1.0045 0.1749 0.0446 0.0509 -0.0460 -0.1066 2 Li :s -0.0046 -0.6397 -1.2489 2.1761 -0.1661 -0.0652 -1.3610 3 Li :s -0.0031 0.2481 0.4653 -0.9534 0.2988 -0.0341 0.4060 4 Li :s 0.0019 0.3260 0.6402 -1.1131 -1.4447 1.2015 2.9562 5 Li :pz -0.0043 -0.1974 -0.6216 2.2791 -0.3397 0.8079 1.2600 6 Li :pz 0.0026 0.1101 0.3206 -1.2561 0.1405 -1.0964 0.3927 7 Li :pz 0.0016 0.0738 0.2393 -0.8669 0.6974 0.8912 -1.0949 8 Li :dxx 0.0005 0.0175 0.0318 -0.0585 0.0083 -0.0281 -0.0716 9 Li :dyy 0.0005 0.0175 0.0318 -0.0585 0.0083 -0.0281 -0.0716 10 Li :dzz 0.0003 -0.0086 -0.0047 0.0729 0.0017 0.0224 -0.0587 11 Li :dxx 0.0007 0.0135 0.0264 -0.0356 0.1305 -0.1051 -0.4441 12 Li :dyy 0.0007 0.0135 0.0264 -0.0356 0.1305 -0.1051 -0.4441 13 Li :dzz 0.0006 0.0167 0.0300 -0.0943 0.1437 -0.1964 -0.5354 14 Li :fxxz -0.0001 0.0027 0.0100 -0.0321 0.0094 0.0198 -0.0422 15 Li :fyyz -0.0001 0.0027 0.0100 -0.0321 0.0094 0.0198 -0.0422 16 Li :fzzz -0.0001 -0.0029 0.0028 -0.0118 0.0177 0.0204 -0.0726 17 F :s -0.9940 0.0031 -0.0059 0.0259 -0.0020 0.0025 0.0056 18 F :s 0.0186 -0.3116 -0.9633 0.2201 0.0108 -0.0340 0.0195 19 F :s -0.0081 0.0064 -0.0054 0.0247 -0.0103 0.0167 0.0184 20 F :s 0.0032 0.1459 0.1355 -0.6006 0.1979 -0.3223 -0.5322 21 F :pz 0.0009 0.2086 -0.1025 -0.9954 0.0819 -0.0782 0.0552 22 F :pz -0.0001 -0.0489 0.0349 0.0136 -0.0079 0.0031 0.0384 23 F :pz -0.0010 -0.0398 0.0267 -0.0443 -0.0727 0.0641 0.3589 27 F :dxx -0.0031 0.0048 -0.0108 0.0226 -0.0116 0.0163 0.0186 28 F :dyy -0.0031 0.0048 -0.0108 0.0226 -0.0116 0.0163 0.0186 29 F :dzz -0.0030 -0.0123 -0.0185 0.0371 0.0005 0.0037 -0.0014 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0956 0.0000 -0.1586 -0.2545 -0.2465 0.0493 -0.0000 2 Li :s 0.7571 0.0000 -1.1538 -0.1449 -1.1985 0.5794 -0.0000 3 Li :s 0.4076 -0.0000 2.0553 2.6473 0.7977 -3.6754 -0.0000 4 Li :s -1.5049 -0.0000 1.5553 2.0415 1.3646 -0.5795 0.0000 5 Li :pz -0.8095 0.0000 2.6484 1.0863 1.4105 -0.7024 -0.0000 6 Li :pz 2.0420 -0.0000 -2.6194 0.5253 -2.3583 0.4996 0.0000 7 Li :pz -0.4519 -0.0000 -0.5299 -0.7784 -0.0574 0.2169 0.0000 8 Li :dxx -0.1023 0.1350 -0.2697 -0.0718 0.4121 0.4561 -0.6840 9 Li :dyy -0.1023 -0.1350 -0.2697 -0.0718 0.4121 0.4561 0.6840 10 Li :dzz -0.0293 -0.0000 0.0975 -0.0739 -0.0226 0.6205 0.0000 11 Li :dxx 0.4163 -0.5900 -0.1229 -0.9397 -0.4705 0.2784 0.4164 12 Li :dyy 0.4163 0.5900 -0.1229 -0.9397 -0.4705 0.2784 -0.4164 13 Li :dzz -0.1641 -0.0000 -1.0967 -0.9559 0.0067 0.6116 0.0000 14 Li :fxxz -0.0950 0.0145 0.0081 -0.1259 0.3287 -0.4320 -0.1648 15 Li :fyyz -0.0950 -0.0145 0.0081 -0.1259 0.3287 -0.4320 0.1648 16 Li :fzzz -0.1040 -0.0000 0.0359 -0.2314 0.3200 0.4410 -0.0000 17 F :s -0.0084 0.0000 0.0137 0.0164 -0.0092 -0.0169 0.0000 18 F :s -0.1366 0.0000 0.1423 0.0667 -0.2993 -0.0092 0.0000 19 F :s -0.0830 -0.0000 -0.0390 0.0523 0.2233 -0.0888 -0.0000 20 F :s 0.4539 -0.0000 -0.5659 -1.1742 -1.4988 0.5097 -0.0000 21 F :pz -0.0530 -0.0000 0.2283 -0.0785 0.0832 -0.0695 0.0000 22 F :pz 0.0374 0.0000 0.0182 0.0394 -0.0821 0.0499 -0.0000 23 F :pz 0.0156 0.0000 0.4669 0.7580 -0.2256 -1.5920 0.0000 24 F :dxx -0.0064 0.0005 -0.0051 0.0034 0.0222 -0.0061 -0.0085 25 F :dyy -0.0064 -0.0005 -0.0051 0.0034 0.0222 -0.0061 0.0085 26 F :dzz -0.0090 -0.0000 -0.0004 0.0054 0.0178 -0.0075 -0.0000 27 F :dxx -0.0629 -0.0111 -0.0173 0.0589 0.1800 -0.0847 0.0001 28 F :dyy -0.0629 0.0111 -0.0173 0.0589 0.1800 -0.0847 -0.0001 29 F :dzz -0.0599 -0.0000 -0.0742 -0.0060 0.1453 -0.0381 -0.0000 32 F :fzzz -0.0038 -0.0000 0.0066 0.0013 0.0125 -0.0036 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.7945 -0.2271 -0.2885 -1.4259 -2.7014 1.4418 0.0000 2 Li :px 0.3787 0.6262 2.1185 1.6638 3.2265 -1.1236 -0.0000 3 Li :px 0.3116 -1.1953 -0.9271 0.1817 0.4438 -0.4504 -0.0000 4 Li :dxz -0.0685 -0.0267 0.0574 -0.4783 0.4503 0.0534 0.0000 5 Li :dxz 0.0027 0.0660 -0.3545 1.1772 -0.4040 0.2539 0.0000 6 Li :fxxx 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 -0.2041 7 Li :fxyy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 0.6124 8 Li :fxzz -0.0040 -0.0262 -0.0765 -0.1286 -0.1389 0.8169 0.0000 9 F :px -0.8884 0.0564 -0.1332 -0.1598 0.3184 -0.0171 0.0000 10 F :px -0.0627 -0.0036 -0.0505 0.0726 -0.1046 -0.0354 -0.0000 11 F :px 0.0723 0.0334 -0.0266 0.2170 -0.0186 -0.7781 -0.0000 13 F :dxz 0.0344 -0.0021 0.0110 -0.0048 0.0252 0.0187 0.0000 16 F :fxzz -0.0025 0.0008 0.0029 -0.0062 0.0105 0.0013 0.0000 Orbital 8 9 10 11 1 Li :px 1.3203 9.4817 -14.0231 -13.6078 2 Li :px -1.9971 -4.3132 8.1439 7.1375 3 Li :px -0.1372 -3.8228 5.1763 5.2243 4 Li :dxz 1.9881 1.5738 -3.0733 -2.0784 5 Li :dxz -0.7081 -0.4878 0.1559 0.3141 6 Li :fxxx 0.2317 -0.3863 0.0512 0.2301 7 Li :fxyy 0.2317 -0.3863 0.0512 0.2301 8 Li :fxzz 0.6364 0.1353 -1.0402 -0.2850 9 F :px -0.2206 -0.3779 -0.0615 -0.4752 10 F :px 0.0027 -0.6262 -1.4508 0.2957 11 F :px -1.4034 -1.0404 5.9287 3.5651 12 F :dxz 0.0034 -0.0194 0.0229 0.0053 13 F :dxz 0.0621 0.0219 0.1394 -1.2661 14 F :fxxx 0.0031 0.0431 0.0856 -0.0335 15 F :fxyy 0.0031 0.0431 0.0856 -0.0335 16 F :fxzz -0.0037 0.0374 0.0898 -0.0201 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.7945 -0.2271 -0.2885 -1.4259 -2.7014 1.4418 0.0000 2 Li :py 0.3787 0.6262 2.1185 1.6638 3.2265 -1.1236 -0.0000 3 Li :py 0.3116 -1.1953 -0.9271 0.1817 0.4438 -0.4504 -0.0000 4 Li :dyz -0.0685 -0.0267 0.0574 -0.4783 0.4503 0.0534 0.0000 5 Li :dyz 0.0027 0.0660 -0.3545 1.1772 -0.4040 0.2539 0.0000 6 Li :fxxy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 0.6124 7 Li :fyyy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 -0.2041 8 Li :fyzz -0.0040 -0.0262 -0.0765 -0.1286 -0.1389 0.8169 0.0000 9 F :py -0.8884 0.0564 -0.1332 -0.1598 0.3184 -0.0171 0.0000 10 F :py -0.0627 -0.0036 -0.0505 0.0726 -0.1046 -0.0354 -0.0000 11 F :py 0.0723 0.0334 -0.0266 0.2170 -0.0186 -0.7781 -0.0000 13 F :dyz 0.0344 -0.0021 0.0110 -0.0048 0.0252 0.0187 0.0000 16 F :fyzz -0.0025 0.0008 0.0029 -0.0062 0.0105 0.0013 0.0000 Orbital 8 9 10 11 1 Li :py 1.3203 9.4817 -14.0231 -13.6078 2 Li :py -1.9971 -4.3132 8.1439 7.1375 3 Li :py -0.1372 -3.8228 5.1763 5.2243 4 Li :dyz 1.9881 1.5738 -3.0733 -2.0784 5 Li :dyz -0.7081 -0.4878 0.1559 0.3141 6 Li :fxxy 0.2317 -0.3863 0.0512 0.2301 7 Li :fyyy 0.2317 -0.3863 0.0512 0.2301 8 Li :fyzz 0.6364 0.1353 -1.0402 -0.2850 9 F :py -0.2206 -0.3779 -0.0615 -0.4752 10 F :py 0.0027 -0.6262 -1.4508 0.2957 11 F :py -1.4034 -1.0404 5.9287 3.5651 12 F :dyz 0.0034 -0.0194 0.0229 0.0053 13 F :dyz 0.0621 0.0219 0.1394 -1.2661 14 F :fxxy 0.0031 0.0431 0.0856 -0.0335 15 F :fyyy 0.0031 0.0431 0.0856 -0.0335 16 F :fyzz -0.0037 0.0374 0.0898 -0.0201 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2699 -1.3681 0.4751 -0.4688 0.0665 -0.1786 2 Li :dxy 1.1800 0.8328 -0.3152 0.2032 -0.0434 0.0759 3 Li :fxyz -0.0289 -0.3296 -0.9510 -0.3106 -0.0106 -0.1217 4 F :dxy -0.0011 -0.0170 -0.0113 -0.0045 -0.0307 -1.1767 5 F :dxy 0.0223 0.0002 0.0279 1.1041 0.0178 0.6734 6 F :fxyz -0.0014 0.0018 -0.0011 -0.0127 1.0006 -0.0315 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 16:47:31 2019 Host name : nazare087.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -106.5726992480736470 Iter. 1: Coupled cluster CC2 energy : -106.5724799172488559 Iter. 2: Coupled cluster CC2 energy : -106.5761635783255912 Iter. 3: Coupled cluster CC2 energy : -106.5775520060017669 Iter. 4: Coupled cluster CC2 energy : -106.5777447056676976 Iter. 5: Coupled cluster CC2 energy : -106.5777657116411490 Iter. 6: Coupled cluster CC2 energy : -106.5779021818908916 Iter. 7: Coupled cluster CC2 energy : -106.5779158149979793 Iter. 8: Coupled cluster CC2 energy : -106.5779104419188599 Iter. 9: Coupled cluster CC2 energy : -106.5779104947226301 Iter. 10: Coupled cluster CC2 energy : -106.5779101969835665 Iter. 11: Coupled cluster CC2 energy : -106.5779099823876521 Iter. 12: Coupled cluster CC2 energy : -106.5779100440151694 Iter. 13: Coupled cluster CC2 energy : -106.5779100104358434 Iter. 14: Coupled cluster CC2 energy : -106.5779099422856575 Iter. 15: Coupled cluster CC2 energy : -106.5779099315288221 Iter. 16: Coupled cluster CC2 energy : -106.5779099463989184 Iter. 17: Coupled cluster CC2 energy : -106.5779099456959784 CC2 energy converged to within 0.10D-07 is -106.577909945696 Final 2-norm of the CC vector function: 3.48023311D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2563760510 Total MP2 energy: -106.5726992481 Total CC2 energy: -106.5779099457 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1651687010 4.4944689824 2 0.2392938754 6.5115175829 3 0.2871568065 7.8139341907 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.412741244695724 @@ 1 2 -106.338616070283962 @@ 1 3 -106.290753139178378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8596 % Double Excitation Contribution : 8.1404 % ||T1||/||T2|| : 3.3592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.799516 | | 1 1 | 2 4 | 86 | | -0.241272 | | 1 1 | 3 4 | 87 | | 0.411648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.082005 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.070182 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.103344 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.076637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.191687 Printed all double excitations greater than 0.057063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2202 % Double Excitation Contribution : 7.7798 % ||T1||/||T2|| : 3.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.861823 | | 1 1 | 3 4 | 87 | | 0.256943 | | 1 1 | 4 4 | 88 | | 0.239856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.071920 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.063223 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.105207 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.058394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.192063 Printed all double excitations greater than 0.055785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1174 % Double Excitation Contribution : 7.8826 % ||T1||/||T2|| : 3.4185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.489395 | | 1 1 | 3 4 | 87 | | 0.771959 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.062412 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.065267 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.061750 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.062373 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.076700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056152 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1585047844 4.3131345865 2 0.2368016629 6.4437010311 3 0.2846854838 7.7466860795 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.419405161329081 @@ 1 2 -106.341108282782898 @@ 1 3 -106.293224461864583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9691 % Double Excitation Contribution (+/-): 0.6399 % / 1.3910 % ||T1||/||T2|| : 6.9455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.797982 | | 1 1 | 2 4 | 86 | | -0.278833 | | 1 1 | 3 4 | 87 | | 0.438597 | | 1 1 | 4 4 | 88 | | -0.206268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.028502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3121 % Double Excitation Contribution (+/-): 0.7422 % / 1.9457 % ||T1||/||T2|| : 6.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.215270 | | 1 1 | 2 4 | 86 | | 0.862018 | | 1 1 | 3 4 | 87 | | 0.273314 | | 1 1 | 4 4 | 88 | | 0.247777 | | 1 1 | 6 4 | 90 | | -0.200957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.050190 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.037723 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0554 % Double Excitation Contribution (+/-): 0.7908 % / 2.1538 % ||T1||/||T2|| : 5.7411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.524957 | | 1 1 | 3 4 | 87 | | 0.777644 | | 1 1 | 7 4 | 91 | | -0.204827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.062609 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.039431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034320 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2331472468 6.3442593091 2 0.3162004492 8.6042519104 3 0.3732740873 10.1573046059 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.344762698933764 @@ 2 2 -106.261709496501140 @@ 2 3 -106.204635858369357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9021 % Double Excitation Contribution : 8.0979 % ||T1||/||T2|| : 3.3688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.860818 | | 2 1 | 2 4 | 47 | | -0.399011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.057167 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.093541 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.063703 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.066753 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.093365 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.060020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.191731 Printed all double excitations greater than 0.056914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8905 % Double Excitation Contribution : 8.1095 % ||T1||/||T2|| : 3.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.396553 | | 2 1 | 2 4 | 47 | | 0.841686 | | 2 1 | 4 4 | 49 | | -0.214771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.088189 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.071649 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.082290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191719 Printed all double excitations greater than 0.056954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5490 % Double Excitation Contribution : 7.4510 % ||T1||/||T2|| : 3.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.798135 | | 1 2 | 2 1 | 62 | | -0.277998 | | 1 2 | 3 1 | 63 | | 0.389944 | | 1 2 | 4 1 | 64 | | -0.199608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 4 4 | 51 92 | 8605 | -0.079712 | | 2 1 1 1 | 8 8 4 4 | 53 92 | 8607 | -0.063800 | | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.067993 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.054895 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.058003 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.065161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192405 Printed all double excitations greater than 0.054593 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2323333113 6.3221109979 2 0.3149555922 8.5703776281 3 0.3699095264 10.0657502448 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.345576634421633 @@ 2 2 -106.262954353506387 @@ 2 3 -106.208000419333032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2472 % Double Excitation Contribution (+/-): 0.7219 % / 2.0309 % ||T1||/||T2|| : 5.9436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.878607 | | 2 1 | 2 4 | 47 | | -0.420155 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.045069 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.033462 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.047890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2270 % Double Excitation Contribution (+/-): 0.7320 % / 2.0409 % ||T1||/||T2|| : 5.9213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.419745 | | 2 1 | 2 4 | 47 | | 0.857962 | | 2 1 | 4 4 | 49 | | -0.232646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.041299 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6079 % Double Excitation Contribution (+/-): 0.7014 % / 1.6907 % ||T1||/||T2|| : 6.3878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.799543 | | 1 2 | 2 1 | 62 | | -0.305620 | | 1 2 | 3 1 | 63 | | 0.398041 | | 1 2 | 4 1 | 64 | | -0.231784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 4 4 | 51 92 | (-) 8605 | 0.033964 | | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.033531 | | 2 1 1 1 | 9 16 1 4 | 9 100 | (+) 9315 | 0.031174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030933 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 67 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2331472468 6.3442593091 2 0.3162004492 8.6042519104 3 0.3732740873 10.1573046059 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.344762698933778 @@ 3 2 -106.261709496501140 @@ 3 3 -106.204635858369329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9021 % Double Excitation Contribution : 8.0979 % ||T1||/||T2|| : 3.3688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.860818 | | 3 1 | 2 4 | 47 | | -0.399011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.057167 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.093541 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.063703 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.066753 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.093365 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.060020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.191731 Printed all double excitations greater than 0.056914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8905 % Double Excitation Contribution : 8.1095 % ||T1||/||T2|| : 3.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.396553 | | 3 1 | 2 4 | 47 | | 0.841686 | | 3 1 | 4 4 | 49 | | -0.214771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.088189 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.071649 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.082290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191719 Printed all double excitations greater than 0.056954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5490 % Double Excitation Contribution : 7.4510 % ||T1||/||T2|| : 3.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.798135 | | 1 3 | 2 1 | 68 | | -0.277998 | | 1 3 | 3 1 | 69 | | 0.389944 | | 1 3 | 4 1 | 70 | | -0.199608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 4 | 57 101 | 9457 | -0.079712 | | 3 1 1 1 | 14 17 4 4 | 59 101 | 9459 | -0.063800 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.058003 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.065161 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.067993 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.054895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192405 Printed all double excitations greater than 0.054593 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 67 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2323333113 6.3221109979 2 0.3149555922 8.5703776281 3 0.3699095264 10.0657502448 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.345576634421633 @@ 3 2 -106.262954353506387 @@ 3 3 -106.208000419333018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2472 % Double Excitation Contribution (+/-): 0.7219 % / 2.0309 % ||T1||/||T2|| : 5.9436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.878607 | | 3 1 | 2 4 | 47 | | -0.420155 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.045069 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.033462 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.047890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2270 % Double Excitation Contribution (+/-): 0.7320 % / 2.0409 % ||T1||/||T2|| : 5.9213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.419745 | | 3 1 | 2 4 | 47 | | 0.857962 | | 3 1 | 4 4 | 49 | | -0.232646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.041299 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6079 % Double Excitation Contribution (+/-): 0.7014 % / 1.6907 % ||T1||/||T2|| : 6.3878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.799543 | | 1 3 | 2 1 | 68 | | -0.305620 | | 1 3 | 3 1 | 69 | | 0.398041 | | 1 3 | 4 1 | 70 | | -0.231784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 4 | 57 101 | (-) 9457 | 0.033964 | | 3 1 1 1 | 15 25 1 4 | 15 109 | (+) 10167 | 0.031174 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.033531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030933 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3723857397 10.1331314378 2 0.4392782747 11.9533699069 3 0.4406488004 11.9906638093 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.205524205978762 @@ 4 2 -106.138631671033593 @@ 4 3 -106.137261145296051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3154 % Double Excitation Contribution : 7.6846 % ||T1||/||T2|| : 3.4660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.955507 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.064285 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.062245 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.093795 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.063514 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.070359 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.094168 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.062245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.192162 Printed all double excitations greater than 0.055442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2867 % Double Excitation Contribution : 7.7133 % ||T1||/||T2|| : 3.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.613389 | | 2 3 | 2 1 | 41 | | -0.274382 | | 3 2 | 1 1 | 25 | | 0.613389 | | 3 2 | 2 1 | 26 | | -0.274382 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.058502 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.059131 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.058502 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.059131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.192132 Printed all double excitations greater than 0.055546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3884 % Double Excitation Contribution : 7.6116 % ||T1||/||T2|| : 3.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.616101 | | 2 3 | 2 1 | 41 | | -0.269903 | | 3 2 | 1 1 | 25 | | -0.616101 | | 3 2 | 2 1 | 26 | | 0.269903 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.058877 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.059489 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.058877 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.059489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192238 Printed all double excitations greater than 0.055178 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3731144244 10.1529599562 2 0.4375731137 11.9069701181 3 0.4404787883 11.9860375458 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.204795521310487 @@ 4 2 -106.140336831948247 @@ 4 3 -106.137431157356460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2920 % Double Excitation Contribution (+/-): 0.7372 % / 1.9708 % ||T1||/||T2|| : 5.9939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.980987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.033084 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.045954 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.035025 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.048580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197273 Printed all double excitations greater than 0.032912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0046 % Double Excitation Contribution (+/-): 1.0693 % / 1.9261 % ||T1||/||T2|| : 5.6908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.619958 | | 2 3 | 2 1 | 41 | | -0.294409 | | 3 2 | 1 1 | 25 | | 0.619958 | | 3 2 | 2 1 | 26 | | -0.294409 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.008313 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008739 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007741 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.007334 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.007627 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009721 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021297 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.016440 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024092 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011889 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019902 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011274 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.009144 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.011820 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.008636 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.010261 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010009 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.010543 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007376 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007961 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009531 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007856 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007825 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.026246 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.029444 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.017660 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.019596 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.019821 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.022001 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.027844 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.029771 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.011274 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.012779 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007170 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007778 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.017734 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.018651 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.010104 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011404 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.009264 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.009776 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011889 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019902 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011274 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014287 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007376 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009531 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007825 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.026246 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.029444 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.017660 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.019596 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.019821 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.022001 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008572 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014287 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.018815 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012889 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.014544 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.019203 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021100 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010331 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010889 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.016275 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.017326 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009641 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010111 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007479 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007813 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008572 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018815 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.014544 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021100 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008164 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010512 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008936 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.027844 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.029771 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.011274 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.012779 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007170 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007778 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.017734 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.018651 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010104 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011404 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.009264 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.009776 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008164 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010512 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008936 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.008313 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008739 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.007741 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.007334 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.007627 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010889 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.017326 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010111 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009721 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021297 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.016440 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024092 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.009144 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.011820 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.008636 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.010261 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010009 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.010543 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007479 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007813 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012889 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010331 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.016275 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007856 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.019203 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.007961 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196982 Printed all double excitations greater than 0.006923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8981 % Double Excitation Contribution (+/-): 1.1049 % / 1.9970 % ||T1||/||T2|| : 5.5891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.630368 | | 2 3 | 2 1 | 41 | | -0.277420 | | 3 2 | 1 1 | 25 | | -0.630368 | | 3 2 | 2 1 | 26 | | 0.277420 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.008474 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008908 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007891 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.007471 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.007771 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011283 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022290 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.016924 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024677 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.012139 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.020300 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.011497 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.008641 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011252 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.008274 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.009803 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009466 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009949 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007397 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008008 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009172 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007704 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007256 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.026872 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.030111 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.018086 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.020044 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.020274 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.022468 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.028465 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.030425 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.011505 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.013031 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007300 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007941 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.018086 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.019023 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.010302 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011628 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.009439 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.009962 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.012139 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.020300 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011497 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014976 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007397 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009172 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007256 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.026872 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.030111 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.018086 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.020044 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.020274 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.022468 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.008937 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.014976 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019389 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013420 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014917 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.019880 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021526 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010722 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.011099 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.016703 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.017592 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009874 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.010280 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007077 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007396 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008937 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019389 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.014917 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021526 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008854 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010194 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008500 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.028465 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.030425 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.011505 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.013031 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007300 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007941 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.018086 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.019023 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.010302 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011628 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.009439 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.009962 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.008854 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010194 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008500 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.008474 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008908 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.007891 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.007471 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.007771 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011099 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.017592 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010280 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011283 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022290 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.016924 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024677 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.008641 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.011252 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.008274 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.009803 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009466 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009949 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007077 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007396 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013420 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010722 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.016703 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007704 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.019880 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008008 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.007045 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -106.5779099456959784 Iter. 1: Coupled cluster CCSD energy : -106.5695348295297009 Iter. 2: Coupled cluster CCSD energy : -106.5725705260741876 Iter. 3: Coupled cluster CCSD energy : -106.5744825397098055 Iter. 4: Coupled cluster CCSD energy : -106.5742169807803634 Iter. 5: Coupled cluster CCSD energy : -106.5740050149977804 Iter. 6: Coupled cluster CCSD energy : -106.5739701958412837 Iter. 7: Coupled cluster CCSD energy : -106.5739578465727533 Iter. 8: Coupled cluster CCSD energy : -106.5739590498082805 Iter. 9: Coupled cluster CCSD energy : -106.5739630482900822 Iter. 10: Coupled cluster CCSD energy : -106.5739628577095601 Iter. 11: Coupled cluster CCSD energy : -106.5739631905232017 Iter. 12: Coupled cluster CCSD energy : -106.5739633901477106 Iter. 13: Coupled cluster CCSD energy : -106.5739632964129271 Iter. 14: Coupled cluster CCSD energy : -106.5739632106422761 Iter. 15: Coupled cluster CCSD energy : -106.5739631892631394 Iter. 16: Coupled cluster CCSD energy : -106.5739632068562486 Iter. 17: Coupled cluster CCSD energy : -106.5739632065684361 CCSD energy converged to within 0.10D-07 is -106.573963206568 Final 2-norm of the CC vector function: 6.43843213D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2563760510 Total RSTAR energy: -106.5779099457 Total CCSD energy: -106.5739632066 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1947690048 5.2999342222 2 0.2730491085 7.4300441992 3 0.3243972541 8.8272983171 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.379194201752739 @@ 1 2 -106.300914098083595 @@ 1 3 -106.249565952500106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0126 % Double Excitation Contribution : 4.9874 % ||T1||/||T2|| : 4.3647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.780433 | | 1 1 | 2 4 | 86 | | -0.275158 | | 1 1 | 3 4 | 87 | | 0.430471 | | 1 1 | 4 4 | 88 | | -0.223693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.062251 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.057621 | | 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | -0.049086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3611 % Double Excitation Contribution : 4.6389 % ||T1||/||T2|| : 4.5340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.202287 | | 1 1 | 2 4 | 86 | | 0.842830 | | 1 1 | 3 4 | 87 | | 0.300164 | | 1 1 | 4 4 | 88 | | 0.260102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.075812 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.054400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4559 % Double Excitation Contribution : 4.5441 % ||T1||/||T2|| : 4.5833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.544591 | | 1 1 | 3 4 | 87 | | 0.741408 | | 1 1 | 4 4 | 88 | | -0.232720 | | 1 1 | 7 4 | 91 | | -0.195581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.045546 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.053475 | | 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | -0.048103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195403 Printed all double excitations greater than 0.042634 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1780376758 4.8446516012 2 0.2670417836 7.2665765726 3 0.3207398506 8.7277753054 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.395925530725549 @@ 1 2 -106.306921423007836 @@ 1 3 -106.253223355996568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6881 % Double Excitation Contribution (+/-): 0.3440 % / 0.9679 % ||T1||/||T2|| : 8.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.762164 | | 1 1 | 2 4 | 86 | | -0.303968 | | 1 1 | 3 4 | 87 | | 0.463191 | | 1 1 | 4 4 | 88 | | -0.235603 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.025307 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5146 % Double Excitation Contribution (+/-): 0.3585 % / 1.1269 % ||T1||/||T2|| : 8.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.224333 | | 1 1 | 2 4 | 86 | | 0.822068 | | 1 1 | 3 4 | 87 | | 0.334192 | | 1 1 | 4 4 | 88 | | 0.265015 | | 1 1 | 6 4 | 90 | | -0.253604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.025232 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.027691 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.026038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4526 % Double Excitation Contribution (+/-): 0.3674 % / 1.1800 % ||T1||/||T2|| : 7.9765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.592675 | | 1 1 | 3 4 | 87 | | 0.723495 | | 1 1 | 4 4 | 88 | | -0.218799 | | 1 1 | 7 4 | 91 | | -0.214343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.032568 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.026541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024879 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2651469291 7.2150149603 2 0.3495479120 9.5116825332 3 0.3993086276 10.8657404850 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.308816277450575 @@ 2 2 -106.224415294569951 @@ 2 3 -106.174654578930330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3418 % Double Excitation Contribution : 4.6582 % ||T1||/||T2|| : 4.5241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.834140 | | 2 1 | 2 4 | 47 | | -0.471378 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.044979 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.063658 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.052907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3585 % Double Excitation Contribution : 4.6415 % ||T1||/||T2|| : 4.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.486908 | | 2 1 | 2 4 | 47 | | 0.805410 | | 2 1 | 4 4 | 49 | | -0.243205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.044266 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.058438 | | 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.049912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2816 % Double Excitation Contribution : 4.7184 % ||T1||/||T2|| : 4.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.770501 | | 1 2 | 2 1 | 62 | | -0.315804 | | 1 2 | 3 1 | 63 | | 0.415015 | | 1 2 | 4 1 | 64 | | -0.239302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.044101 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.051563 | | 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.048241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043444 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2627804991 7.1506211246 2 0.3472616732 9.4494708114 3 0.3924191192 10.6782674247 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.311182707442796 @@ 2 2 -106.226701533346116 @@ 2 3 -106.181544087337912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5036 % Double Excitation Contribution (+/-): 0.3410 % / 1.1554 % ||T1||/||T2|| : 8.1133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.832899 | | 2 1 | 2 4 | 47 | | -0.496996 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.031785 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.026463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4827 % Double Excitation Contribution (+/-): 0.3521 % / 1.1651 % ||T1||/||T2|| : 8.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.517541 | | 2 1 | 2 4 | 47 | | 0.801611 | | 2 1 | 4 4 | 49 | | -0.259368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.029235 | | 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.025019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6021 % Double Excitation Contribution (+/-): 0.3343 % / 1.0636 % ||T1||/||T2|| : 8.3986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.758559 | | 1 2 | 2 1 | 62 | | -0.338620 | | 1 2 | 3 1 | 63 | | 0.421690 | | 1 2 | 4 1 | 64 | | -0.274232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 4 3 | 47 57 | (-) 5311 | 0.005037 | | 2 1 1 1 | 2 27 2 3 | 17 83 | (-) 7725 | 0.007319 | | 2 1 1 1 | 11 8 2 4 | 26 92 | (-) 8580 | -0.006032 | | 2 1 1 1 | 13 8 2 4 | 28 92 | (-) 8582 | 0.006024 | | 2 1 1 1 | 15 8 2 4 | 30 92 | (-) 8584 | -0.009028 | | 2 1 1 1 | 5 8 3 4 | 35 92 | (-) 8589 | 0.008033 | | 2 1 1 1 | 7 8 3 4 | 37 92 | (-) 8591 | -0.007965 | | 2 1 1 1 | 11 8 3 4 | 41 92 | (-) 8595 | 0.004983 | | 2 1 1 1 | 6 8 4 4 | 51 92 | (-) 8605 | 0.016108 | | 2 1 1 1 | 7 8 4 4 | 52 92 | (-) 8606 | -0.011091 | | 2 1 1 1 | 8 8 4 4 | 53 92 | (-) 8607 | 0.015743 | | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.021279 | | 2 1 1 1 | 12 8 4 4 | 57 92 | (-) 8611 | -0.012669 | | 2 1 1 1 | 13 8 4 4 | 58 92 | (-) 8612 | 0.005312 | | 2 1 1 1 | 1 9 1 4 | 1 93 | (+) 8649 | 0.011701 | | 2 1 1 1 | 1 9 1 4 | 1 93 | (-) 8649 | -0.015034 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.009065 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.011017 | | 2 1 1 1 | 3 9 1 4 | 3 93 | (+) 8651 | -0.015666 | | 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.019714 | | 2 1 1 1 | 6 9 1 4 | 6 93 | (+) 8654 | 0.007525 | | 2 1 1 1 | 6 9 1 4 | 6 93 | (-) 8654 | -0.009140 | | 2 1 1 1 | 7 9 1 4 | 7 93 | (+) 8655 | 0.014855 | | 2 1 1 1 | 7 9 1 4 | 7 93 | (-) 8655 | -0.018321 | | 2 1 1 1 | 8 9 1 4 | 8 93 | (+) 8656 | 0.007672 | | 2 1 1 1 | 8 9 1 4 | 8 93 | (-) 8656 | -0.009444 | | 2 1 1 1 | 10 9 1 4 | 10 93 | (-) 8658 | -0.004882 | | 2 1 1 1 | 5 10 1 4 | 5 94 | (-) 8747 | -0.005765 | | 2 1 1 1 | 6 10 1 4 | 6 94 | (-) 8748 | 0.004805 | | 2 1 1 1 | 7 10 1 4 | 7 94 | (-) 8749 | -0.005305 | | 2 1 1 1 | 10 10 1 4 | 10 94 | (-) 8752 | -0.009810 | | 2 1 1 1 | 1 10 2 4 | 16 94 | (-) 8758 | -0.007637 | | 2 1 1 1 | 3 10 2 4 | 18 94 | (-) 8760 | -0.004970 | | 2 1 1 1 | 4 10 3 4 | 34 94 | (-) 8776 | 0.007102 | | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.006072 | | 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | -0.009737 | | 2 1 1 1 | 9 10 3 4 | 39 94 | (-) 8781 | 0.005378 | | 2 1 1 1 | 10 10 3 4 | 40 94 | (-) 8782 | 0.009755 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | 0.005571 | | 2 1 1 1 | 4 10 4 4 | 49 94 | (-) 8791 | 0.006422 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.005270 | | 2 1 1 1 | 6 10 4 4 | 51 94 | (+) 8793 | 0.006166 | | 2 1 1 1 | 6 10 4 4 | 51 94 | (-) 8793 | -0.008219 | | 2 1 1 1 | 10 10 4 4 | 55 94 | (+) 8797 | -0.006024 | | 2 1 1 1 | 10 10 4 4 | 55 94 | (-) 8797 | 0.007622 | | 2 1 1 1 | 2 11 3 4 | 32 95 | (-) 8868 | -0.005156 | | 2 1 1 1 | 8 11 4 4 | 53 95 | (+) 8889 | 0.005535 | | 2 1 1 1 | 8 11 4 4 | 53 95 | (-) 8889 | 0.008803 | | 2 1 1 1 | 9 11 4 4 | 54 95 | (-) 8890 | -0.005189 | | 2 1 1 1 | 10 11 4 4 | 55 95 | (-) 8891 | 0.010147 | | 2 1 1 1 | 13 11 4 4 | 58 95 | (-) 8894 | 0.010055 | | 2 1 1 1 | 14 11 4 4 | 59 95 | (-) 8895 | -0.008869 | | 2 1 1 1 | 3 12 1 4 | 3 96 | (+) 8933 | 0.005879 | | 2 1 1 1 | 3 12 1 4 | 3 96 | (-) 8933 | -0.008627 | | 2 1 1 1 | 4 12 1 4 | 4 96 | (-) 8934 | -0.005270 | | 2 1 1 1 | 5 12 1 4 | 5 96 | (+) 8935 | -0.008829 | | 2 1 1 1 | 5 12 1 4 | 5 96 | (-) 8935 | 0.012007 | | 2 1 1 1 | 9 12 1 4 | 9 96 | (+) 8939 | 0.008919 | | 2 1 1 1 | 9 12 1 4 | 9 96 | (-) 8939 | -0.011213 | | 2 1 1 1 | 12 13 1 4 | 12 97 | (-) 9036 | -0.006747 | | 2 1 1 1 | 3 13 2 4 | 18 97 | (-) 9042 | -0.005458 | | 2 1 1 1 | 8 13 3 4 | 38 97 | (-) 9062 | -0.006928 | | 2 1 1 1 | 12 13 3 4 | 42 97 | (-) 9066 | 0.007756 | | 2 1 1 1 | 6 13 4 4 | 51 97 | (-) 9075 | 0.005092 | | 2 1 1 1 | 8 13 4 4 | 53 97 | (-) 9077 | -0.006793 | | 2 1 1 1 | 12 13 4 4 | 57 97 | (+) 9081 | -0.004736 | | 2 1 1 1 | 12 13 4 4 | 57 97 | (-) 9081 | 0.006441 | | 2 1 1 1 | 9 16 1 4 | 9 100 | (+) 9315 | 0.016977 | | 2 1 1 1 | 10 16 1 4 | 10 100 | (+) 9316 | -0.007440 | | 2 1 1 1 | 11 16 1 4 | 11 100 | (+) 9317 | 0.007450 | | 2 1 1 1 | 12 16 1 4 | 12 100 | (+) 9318 | -0.005497 | | 2 1 1 1 | 12 17 4 4 | 57 101 | (+) 9457 | -0.008294 | | 2 1 1 1 | 11 19 1 4 | 11 103 | (+) 9599 | 0.004875 | | 2 1 1 1 | 15 25 1 4 | 15 109 | (+) 10167 | 0.015018 | | 2 1 1 1 | 1 25 2 4 | 16 109 | (+) 10168 | -0.006557 | | 2 1 1 1 | 2 25 2 4 | 17 109 | (+) 10169 | 0.007863 | | 2 1 1 1 | 3 25 2 4 | 18 109 | (+) 10170 | -0.004768 | | 2 1 1 1 | 2 28 2 4 | 17 112 | (+) 10451 | 0.009158 | | 1 1 2 1 | 3 25 1 3 | 63 81 | (-) 7583 | -0.004918 | | 1 1 2 1 | 2 8 1 4 | 62 92 | (-) 8616 | 0.017694 | | 1 1 2 1 | 4 8 1 4 | 64 92 | (-) 8618 | 0.011580 | | 1 1 2 1 | 6 8 1 4 | 66 92 | (-) 8620 | -0.010310 | | 1 1 2 1 | 19 8 1 4 | 79 92 | (-) 8633 | 0.007393 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.017117 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.013435 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.023471 | | 1 1 2 1 | 25 8 1 4 | 85 92 | (-) 8639 | -0.011274 | | 1 1 2 1 | 26 8 1 4 | 86 92 | (-) 8640 | -0.023185 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.011864 | | 1 1 2 1 | 4 11 1 4 | 64 95 | (-) 8900 | 0.009661 | | 1 1 2 1 | 6 11 1 4 | 66 95 | (-) 8902 | 0.006410 | | 1 1 2 1 | 8 11 1 4 | 68 95 | (-) 8904 | -0.006276 | | 1 1 2 1 | 22 11 1 4 | 82 95 | (-) 8918 | -0.008987 | | 1 1 2 1 | 23 11 1 4 | 83 95 | (-) 8919 | -0.006548 | | 1 1 2 1 | 24 11 1 4 | 84 95 | (-) 8920 | 0.013170 | | 1 1 2 1 | 27 11 1 4 | 87 95 | (-) 8923 | -0.005003 | | 1 1 2 1 | 28 11 1 4 | 88 95 | (-) 8924 | -0.013532 | | 1 1 2 1 | 17 18 1 4 | 77 102 | (+) 9571 | -0.006853 | | 4 1 3 1 | 1 8 1 4 | 89 92 | (-) 8643 | -0.005654 | | 4 1 3 1 | 6 8 1 4 | 94 92 | (+) 8648 | -0.005058 | | 4 1 3 1 | 6 8 1 4 | 94 92 | (-) 8648 | 0.006571 | | 4 1 3 1 | 1 11 1 4 | 89 95 | (-) 8925 | -0.005631 | | 2 2 1 2 | 7 1 3 1 | 37 113 | (+) 10565 | -0.006330 | | 2 2 1 2 | 4 3 2 1 | 19 115 | (+) 10735 | -0.008899 | | 2 2 1 2 | 6 3 2 1 | 21 115 | (+) 10737 | -0.005452 | | 2 2 1 2 | 9 4 3 1 | 39 116 | (-) 10849 | 0.008990 | | 2 2 1 2 | 11 4 3 1 | 41 116 | (-) 10851 | 0.005015 | | 2 3 1 3 | 7 12 1 1 | 7 139 | (-) 12979 | -0.008990 | | 2 3 1 3 | 9 12 1 1 | 9 139 | (-) 12981 | -0.005015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.004729 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2651469291 7.2150149603 2 0.3495479120 9.5116825332 3 0.3993086276 10.8657404850 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.308816277450575 @@ 3 2 -106.224415294569965 @@ 3 3 -106.174654578930330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3418 % Double Excitation Contribution : 4.6582 % ||T1||/||T2|| : 4.5241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.834140 | | 3 1 | 2 4 | 47 | | -0.471378 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.044979 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.063658 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.052907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3585 % Double Excitation Contribution : 4.6415 % ||T1||/||T2|| : 4.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.486908 | | 3 1 | 2 4 | 47 | | 0.805410 | | 3 1 | 4 4 | 49 | | -0.243205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.044266 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.058438 | | 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.049912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2816 % Double Excitation Contribution : 4.7184 % ||T1||/||T2|| : 4.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.770501 | | 1 3 | 2 1 | 68 | | -0.315804 | | 1 3 | 3 1 | 69 | | 0.415015 | | 1 3 | 4 1 | 70 | | -0.239302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.051563 | | 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.048241 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.044101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043444 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2627804991 7.1506211246 2 0.3472616732 9.4494708114 3 0.3924191192 10.6782674247 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.311182707442796 @@ 3 2 -106.226701533346144 @@ 3 3 -106.181544087337912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5036 % Double Excitation Contribution (+/-): 0.3410 % / 1.1554 % ||T1||/||T2|| : 8.1133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.832899 | | 3 1 | 2 4 | 47 | | -0.496996 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.031785 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.026463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4827 % Double Excitation Contribution (+/-): 0.3521 % / 1.1651 % ||T1||/||T2|| : 8.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.517541 | | 3 1 | 2 4 | 47 | | 0.801611 | | 3 1 | 4 4 | 49 | | -0.259368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.029235 | | 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.025019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6021 % Double Excitation Contribution (+/-): 0.3343 % / 1.0636 % ||T1||/||T2|| : 8.3986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.758559 | | 1 3 | 2 1 | 68 | | -0.338620 | | 1 3 | 3 1 | 69 | | 0.421690 | | 1 3 | 4 1 | 70 | | -0.274232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 4 3 | 47 57 | (-) 5311 | 0.005037 | | 3 1 1 1 | 2 27 2 3 | 17 83 | (-) 7725 | 0.007319 | | 3 1 1 1 | 2 17 3 4 | 32 101 | (-) 9432 | -0.006032 | | 3 1 1 1 | 4 17 3 4 | 34 101 | (-) 9434 | 0.006024 | | 3 1 1 1 | 6 17 3 4 | 36 101 | (-) 9436 | -0.009028 | | 3 1 1 1 | 11 17 3 4 | 41 101 | (-) 9441 | 0.008033 | | 3 1 1 1 | 13 17 3 4 | 43 101 | (-) 9443 | -0.007965 | | 3 1 1 1 | 2 17 4 4 | 47 101 | (-) 9447 | 0.004983 | | 3 1 1 1 | 12 17 4 4 | 57 101 | (-) 9457 | 0.016108 | | 3 1 1 1 | 13 17 4 4 | 58 101 | (-) 9458 | -0.011091 | | 3 1 1 1 | 14 17 4 4 | 59 101 | (-) 9459 | 0.015743 | | 3 1 1 1 | 1 18 1 4 | 1 102 | (-) 9495 | -0.004882 | | 3 1 1 1 | 6 18 1 4 | 6 102 | (-) 9500 | 0.007393 | | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.017117 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.013435 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.023471 | | 3 1 1 1 | 12 18 1 4 | 12 102 | (-) 9506 | -0.011274 | | 3 1 1 1 | 13 18 1 4 | 13 102 | (-) 9507 | -0.023185 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.011864 | | 3 1 1 1 | 1 18 2 4 | 16 102 | (-) 9510 | -0.005654 | | 3 1 1 1 | 11 19 1 4 | 11 103 | (-) 9599 | -0.005765 | | 3 1 1 1 | 12 19 1 4 | 12 103 | (-) 9600 | 0.004805 | | 3 1 1 1 | 13 19 1 4 | 13 103 | (-) 9601 | -0.005305 | | 3 1 1 1 | 1 19 2 4 | 16 103 | (-) 9604 | -0.009810 | | 3 1 1 1 | 7 19 2 4 | 22 103 | (-) 9610 | -0.007637 | | 3 1 1 1 | 9 19 2 4 | 24 103 | (-) 9612 | -0.004970 | | 3 1 1 1 | 10 19 3 4 | 40 103 | (-) 9628 | 0.006422 | | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.005270 | | 3 1 1 1 | 12 19 3 4 | 42 103 | (-) 9630 | -0.008219 | | 3 1 1 1 | 1 19 4 4 | 46 103 | (-) 9634 | 0.007622 | | 3 1 1 1 | 10 19 4 4 | 55 103 | (-) 9643 | 0.007102 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.006072 | | 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | -0.009737 | | 3 1 1 1 | 15 19 4 4 | 60 103 | (-) 9648 | 0.005378 | | 3 1 1 1 | 8 20 3 4 | 38 104 | (-) 9720 | -0.005156 | | 3 1 1 1 | 14 20 4 4 | 59 104 | (+) 9741 | 0.005535 | | 3 1 1 1 | 14 20 4 4 | 59 104 | (-) 9741 | 0.008803 | | 3 1 1 1 | 15 20 4 4 | 60 104 | (-) 9742 | -0.005189 | | 3 1 1 1 | 9 21 1 4 | 9 105 | (-) 9785 | -0.008987 | | 3 1 1 1 | 10 21 1 4 | 10 105 | (-) 9786 | -0.006548 | | 3 1 1 1 | 11 21 1 4 | 11 105 | (-) 9787 | 0.013170 | | 3 1 1 1 | 14 21 1 4 | 14 105 | (-) 9790 | -0.005003 | | 3 1 1 1 | 15 21 1 4 | 15 105 | (-) 9791 | -0.013532 | | 3 1 1 1 | 1 21 2 4 | 16 105 | (-) 9792 | -0.005631 | | 3 1 1 1 | 3 22 2 4 | 18 106 | (-) 9888 | -0.006747 | | 3 1 1 1 | 9 22 2 4 | 24 106 | (-) 9894 | -0.005458 | | 3 1 1 1 | 12 22 3 4 | 42 106 | (-) 9912 | 0.005092 | | 3 1 1 1 | 14 22 3 4 | 44 106 | (-) 9914 | -0.006793 | | 3 1 1 1 | 3 22 4 4 | 48 106 | (-) 9918 | 0.006441 | | 3 1 1 1 | 14 22 4 4 | 59 106 | (-) 9929 | -0.006928 | | 3 1 1 1 | 15 25 1 4 | 15 109 | (+) 10167 | 0.016977 | | 3 1 1 1 | 1 25 2 4 | 16 109 | (+) 10168 | -0.007440 | | 3 1 1 1 | 2 25 2 4 | 17 109 | (+) 10169 | 0.007450 | | 3 1 1 1 | 3 25 2 4 | 18 109 | (+) 10170 | -0.005497 | | 3 1 1 1 | 2 28 2 4 | 17 112 | (+) 10451 | 0.004875 | | 4 1 2 1 | 3 25 1 3 | 63 81 | (-) 7583 | -0.004918 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.021279 | | 4 1 2 1 | 3 17 1 4 | 63 101 | (-) 9463 | -0.012669 | | 4 1 2 1 | 4 17 1 4 | 64 101 | (-) 9464 | 0.005312 | | 4 1 2 1 | 1 19 1 4 | 61 103 | (-) 9649 | 0.009755 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | 0.005571 | | 4 1 2 1 | 1 20 1 4 | 61 104 | (-) 9743 | 0.010147 | | 4 1 2 1 | 4 20 1 4 | 64 104 | (-) 9746 | 0.010055 | | 4 1 2 1 | 5 20 1 4 | 65 104 | (-) 9747 | -0.008869 | | 4 1 2 1 | 3 22 1 4 | 63 106 | (-) 9933 | 0.007756 | | 4 1 2 1 | 3 26 1 4 | 63 110 | (+) 10309 | -0.008294 | | 1 1 3 1 | 7 12 1 4 | 73 96 | (-) 9003 | -0.008990 | | 1 1 3 1 | 9 12 1 4 | 75 96 | (-) 9005 | -0.005015 | | 1 1 3 1 | 2 17 1 4 | 68 101 | (-) 9468 | 0.017694 | | 1 1 3 1 | 4 17 1 4 | 70 101 | (-) 9470 | 0.011580 | | 1 1 3 1 | 6 17 1 4 | 72 101 | (-) 9472 | -0.010310 | | 1 1 3 1 | 19 17 1 4 | 85 101 | (-) 9485 | 0.006571 | | 1 1 3 1 | 20 17 1 4 | 86 101 | (-) 9486 | -0.015034 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.011017 | | 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.019714 | | 1 1 3 1 | 25 17 1 4 | 91 101 | (-) 9491 | -0.009140 | | 1 1 3 1 | 26 17 1 4 | 92 101 | (-) 9492 | -0.018321 | | 1 1 3 1 | 27 17 1 4 | 93 101 | (-) 9493 | -0.009444 | | 1 1 3 1 | 4 20 1 4 | 70 104 | (-) 9752 | 0.009661 | | 1 1 3 1 | 6 20 1 4 | 72 104 | (-) 9754 | 0.006410 | | 1 1 3 1 | 8 20 1 4 | 74 104 | (-) 9756 | -0.006276 | | 1 1 3 1 | 22 20 1 4 | 88 104 | (-) 9770 | -0.008627 | | 1 1 3 1 | 23 20 1 4 | 89 104 | (-) 9771 | -0.005270 | | 1 1 3 1 | 24 20 1 4 | 90 104 | (-) 9772 | 0.012007 | | 1 1 3 1 | 28 20 1 4 | 94 104 | (-) 9776 | -0.011213 | | 1 1 3 1 | 17 27 1 4 | 83 111 | (+) 10423 | -0.006853 | | 3 2 1 2 | 6 6 2 1 | 21 118 | (+) 11019 | 0.015018 | | 3 2 1 2 | 7 6 2 1 | 22 118 | (+) 11020 | -0.006557 | | 3 2 1 2 | 8 6 2 1 | 23 118 | (+) 11021 | 0.007863 | | 3 2 1 2 | 9 6 2 1 | 24 118 | (+) 11022 | -0.004768 | | 3 2 1 2 | 8 9 2 1 | 23 121 | (+) 11303 | 0.009158 | | 3 2 1 2 | 13 10 3 1 | 43 122 | (+) 11417 | -0.006330 | | 3 2 1 2 | 10 12 2 1 | 25 124 | (+) 11587 | -0.008899 | | 3 2 1 2 | 12 12 2 1 | 27 124 | (+) 11589 | -0.005452 | | 3 2 1 2 | 15 13 3 1 | 45 125 | (-) 11701 | -0.008990 | | 3 2 1 2 | 2 13 4 1 | 47 125 | (-) 11703 | -0.005015 | | 4 1 1 2 | 1 10 1 1 | 1 70 | (+) 17075 | 0.005058 | | 4 1 1 2 | 1 15 3 1 | 13 75 | (+) 17357 | 0.015666 | | 4 1 1 2 | 2 15 3 1 | 14 75 | (+) 17358 | -0.006166 | | 4 1 1 2 | 3 15 3 1 | 15 75 | (+) 17359 | 0.008829 | | 4 1 1 2 | 5 22 2 1 | 11 82 | (+) 17733 | -0.014855 | | 4 1 1 2 | 6 22 2 1 | 12 82 | (+) 17734 | 0.006024 | | 4 1 1 2 | 1 22 3 1 | 13 82 | (+) 17735 | -0.008919 | | 4 1 1 2 | 2 22 3 1 | 14 82 | (+) 17736 | 0.004736 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.009065 | | 3 1 2 2 | 1 20 1 1 | 25 80 | (+) 17639 | -0.007525 | | 2 1 3 2 | 2 11 1 1 | 41 71 | (+) 17169 | -0.011701 | | 2 1 3 2 | 4 11 1 1 | 43 71 | (+) 17171 | -0.005879 | | 2 1 3 2 | 12 23 1 1 | 51 83 | (+) 17827 | -0.007672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.004729 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4029308578 10.9643063829 2 0.4734893912 12.8843017444 3 0.4751588800 12.9297308440 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.171032348723330 @@ 4 2 -106.100473815328542 @@ 4 3 -106.098804326584002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3376 % Double Excitation Contribution : 4.6624 % ||T1||/||T2|| : 4.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.969410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.060987 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.046381 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.050930 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.071828 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.046381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5806 % Double Excitation Contribution : 4.4194 % ||T1||/||T2|| : 4.6506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.591190 | | 2 3 | 2 1 | 41 | | -0.330003 | | 3 2 | 1 1 | 25 | | 0.591190 | | 3 2 | 2 1 | 26 | | -0.330003 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.011480 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.011480 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014057 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013958 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013958 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014057 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.009330 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.009567 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.013934 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.012510 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.012148 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.013343 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.028447 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.022782 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.036566 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.019483 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035012 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.019806 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008818 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.014863 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.009996 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.013921 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.017760 | | 4 1 1 1 | 5 12 4 3 | 23 68 | 12477 | -0.010770 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.008774 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.014915 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.010048 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.017807 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015691 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.026401 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.019570 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.022645 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.009027 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.036015 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.016913 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027953 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018124 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.015436 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.019483 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.035012 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.019806 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008818 | | 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | -0.008457 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.008774 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.014915 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.010048 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.017807 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015691 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.026401 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.019570 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.022645 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.011575 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.023662 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.018853 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.029265 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.016247 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.027043 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.015866 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014702 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.009542 | | 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | -0.008457 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.009330 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009567 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.011575 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.023662 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.018853 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.029265 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.009201 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.017045 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.012155 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021275 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.009661 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019793 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.009905 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.009027 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.036015 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.016913 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027953 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018124 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.015436 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.009201 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.017045 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.012155 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.021275 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009661 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019793 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.009905 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.013934 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.012510 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.012148 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.016247 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.027043 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.015866 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.013343 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.028447 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.022782 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.036566 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.014863 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.009996 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | 0.013921 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.017760 | | 2 1 3 1 | 8 23 1 4 | 47 107 | 14607 | -0.010770 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014702 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.009542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.008409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7248 % Double Excitation Contribution : 4.2752 % ||T1||/||T2|| : 4.7319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.594210 | | 2 3 | 2 1 | 41 | | -0.326373 | | 3 2 | 1 1 | 25 | | -0.594210 | | 3 2 | 2 1 | 26 | | 0.326373 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.011543 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.011543 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014158 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014158 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014158 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014158 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.009314 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.009605 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.013964 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012568 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.012191 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.011455 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.027456 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.022524 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.036359 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.019498 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035029 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.019846 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008827 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.014786 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.009915 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.013879 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017573 | | 4 1 1 1 | 5 12 4 3 | 23 68 | 12477 | 0.010736 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.008351 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.014217 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.009729 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.017345 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015652 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.026558 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.019676 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.022791 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.009083 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.036209 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.017023 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.028087 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018217 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.015507 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.019498 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.035029 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.019846 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008827 | | 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | -0.008362 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.008351 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.014217 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.009729 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.017345 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015652 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.026558 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.019676 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.022791 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.011455 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.023549 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.018831 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.029317 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016301 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.027215 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.015972 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014533 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.009445 | | 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.008362 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.009314 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009605 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.011455 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.023549 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.018831 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.029317 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.014217 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.011107 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.020199 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.009353 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019254 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.009663 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.009083 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.036209 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.017023 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.028087 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018217 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.015507 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.014217 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.011107 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.020199 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.009353 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019254 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.009663 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.013964 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.012568 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.012191 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.016301 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.027215 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.015972 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.011455 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.027456 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.022524 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.036359 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.014786 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.009915 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | 0.013879 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.017573 | | 2 1 3 1 | 8 23 1 4 | 47 107 | 14607 | -0.010736 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014533 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.009445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195678 Printed all double excitations greater than 0.008271 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4031469214 10.9701857708 2 0.4699952505 12.7892213395 3 0.4747400780 12.9183346623 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.170816285185694 @@ 4 2 -106.103967956021805 @@ 4 3 -106.099223128570927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4433 % Double Excitation Contribution (+/-): 0.3682 % / 1.1886 % ||T1||/||T2|| : 7.9522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.985192 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.030873 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.025314 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.036377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5141 % Double Excitation Contribution (+/-): 0.4202 % / 1.0657 % ||T1||/||T2|| : 8.1423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.584155 | | 2 3 | 2 1 | 41 | | -0.352577 | | 3 2 | 1 1 | 25 | | 0.584155 | | 3 2 | 2 1 | 26 | | -0.352577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.005661 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.005661 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006861 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006952 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006952 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006861 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005595 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006868 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006175 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.004943 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005997 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.005561 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013398 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.011019 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017858 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009579 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.017281 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.009786 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.006290 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008197 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.005500 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.006124 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.007609 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008213 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009596 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.005828 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005960 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006099 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008817 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006908 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008265 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.011203 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.013163 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008316 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.009741 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.009592 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.011275 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015534 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.017819 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.006911 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.008403 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012007 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013824 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007164 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008959 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.006537 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007629 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009579 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017281 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.009786 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007161 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005960 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008817 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008265 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.011203 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.013163 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.008316 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.009741 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.009592 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.011275 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007161 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010887 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.007171 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.009022 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011458 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014197 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006833 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007966 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010974 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.013312 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.006651 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.007823 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006857 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007909 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.005133 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.010887 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.009022 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014197 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007474 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.005959 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010803 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.005103 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010539 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.005332 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015534 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.017819 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.006911 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.008403 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012007 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.013824 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007164 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008959 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.006537 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007629 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007474 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.005959 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010803 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005103 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010539 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.005332 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005595 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006868 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006175 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.004943 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.005997 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007966 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013312 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.007823 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005561 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013398 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.011019 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017858 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.006290 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.008197 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.005500 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.006124 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.007609 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008213 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009596 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.005828 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006857 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007909 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.005133 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.007171 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006833 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010974 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006908 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011458 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006099 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.006651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.004876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4592 % Double Excitation Contribution (+/-): 0.4322 % / 1.1085 % ||T1||/||T2|| : 7.9940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.601005 | | 2 3 | 2 1 | 41 | | -0.333093 | | 3 2 | 1 1 | 25 | | -0.601005 | | 3 2 | 2 1 | 26 | | 0.333093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.005850 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.005850 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007091 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007091 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007091 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007091 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005769 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007077 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006357 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.005091 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006165 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.006707 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.014367 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.011533 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018552 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009898 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017829 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.010090 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.005878 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007683 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.005134 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.005779 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.007148 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007663 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008974 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.005486 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.005867 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006181 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008458 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006907 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007698 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.011518 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.013502 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008556 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010001 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.009855 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.011552 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015975 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.018317 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.007092 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.008610 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012339 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014208 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007367 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009213 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.006720 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007844 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009898 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017829 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010090 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007665 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005867 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008458 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007698 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.011518 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.013502 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.008556 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.010001 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.009855 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.011552 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.007665 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.011318 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.007594 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.009348 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012080 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.014622 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007226 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008208 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011488 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013632 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.006946 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.008021 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006423 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007430 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011318 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.009348 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014622 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008373 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.006065 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010629 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010084 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.005061 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015975 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.018317 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.007092 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.008610 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.012339 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.014208 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007367 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009213 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.006720 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.007844 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.008373 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.006065 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010629 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010084 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.005061 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005769 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007077 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006357 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.005091 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006165 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008208 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013632 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008021 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006707 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014367 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.011533 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018552 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.005878 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.007683 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.005134 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.005779 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.007148 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007663 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008974 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.005486 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006423 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007430 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.007594 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007226 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011488 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006907 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012080 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006181 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.006946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.004965 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -106.5739632065684361 Iter. 1: Coupled cluster CC3 energy : -106.5832826762458438 Iter. 2: Coupled cluster CC3 energy : -106.5826386291853538 Iter. 3: Coupled cluster CC3 energy : -106.5827608457487514 Iter. 4: Coupled cluster CC3 energy : -106.5828353147542060 Iter. 5: Coupled cluster CC3 energy : -106.5828560622464352 Iter. 6: Coupled cluster CC3 energy : -106.5828507596320378 Iter. 7: Coupled cluster CC3 energy : -106.5828551938161723 Iter. 8: Coupled cluster CC3 energy : -106.5828566818310037 Iter. 9: Coupled cluster CC3 energy : -106.5828561002121546 Iter. 10: Coupled cluster CC3 energy : -106.5828561964867305 Iter. 11: Coupled cluster CC3 energy : -106.5828561931042771 CC3 energy converged to within 0.10D-07 is -106.582856193104 Final 2-norm of the CC vector function: 1.41891766D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2563760510 Total RSTAR energy: -106.5739632066 Total CC3 energy: -106.5828561931 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.324397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1928197459 5.2468921890 2 0.2724480847 7.4136895105 3 0.3239550352 8.8152649285 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.390036447200828 @@ 1 2 -106.310408108388060 @@ 1 3 -106.258901157942944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3483 % Double Excitation Contribution : 9.6517 % ||T1||/||T2|| : 3.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.761382 | | 1 1 | 2 4 | 86 | | -0.262128 | | 1 1 | 3 4 | 87 | | 0.426571 | | 1 1 | 4 4 | 88 | | -0.210732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.079602 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.079765 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.111327 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.190103 Printed all double excitations greater than 0.062134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5773 % Double Excitation Contribution : 8.4227 % ||T1||/||T2|| : 3.2974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.825412 | | 1 1 | 3 4 | 87 | | 0.296964 | | 1 1 | 4 4 | 88 | | 0.259831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.065673 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.061045 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.112430 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.065688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.191392 Printed all double excitations greater than 0.058044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7782 % Double Excitation Contribution : 8.2218 % ||T1||/||T2|| : 3.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.536247 | | 1 1 | 3 4 | 87 | | 0.725051 | | 1 1 | 4 4 | 88 | | -0.223429 | | 1 1 | 7 4 | 91 | | -0.194744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.057634 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.071392 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.059352 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.061142 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.077523 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.059143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057347 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= 0.323955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192821 5.246913 2 0.272448 7.413683 3 0.323955 8.815252 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.258901643396968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3483 % Double Excitation Contribution : 9.6517 % ||T1||/||T2|| : 3.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.761383 | | 1 1 | 2 4 | 86 | | -0.262128 | | 1 1 | 3 4 | 87 | | 0.426569 | | 1 1 | 4 4 | 88 | | -0.210732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.079603 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.079765 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.111327 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.190103 Printed all double excitations greater than 0.062134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5773 % Double Excitation Contribution : 8.4227 % ||T1||/||T2|| : 3.2974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.825412 | | 1 1 | 3 4 | 87 | | 0.296963 | | 1 1 | 4 4 | 88 | | 0.259831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.065673 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.061045 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.112430 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.065688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.191392 Printed all double excitations greater than 0.058044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7782 % Double Excitation Contribution : 8.2218 % ||T1||/||T2|| : 3.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.536245 | | 1 1 | 3 4 | 87 | | 0.725053 | | 1 1 | 4 4 | 88 | | -0.223429 | | 1 1 | 7 4 | 91 | | -0.194745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.057634 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.071392 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.059352 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.061142 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.077523 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.059143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057347 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= 0.272448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192902 5.249131 2 0.272481 7.414578 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.310375446632221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5405 % Double Excitation Contribution : 9.4595 % ||T1||/||T2|| : 3.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.762154 | | 1 1 | 2 4 | 86 | | -0.262709 | | 1 1 | 3 4 | 87 | | 0.426799 | | 1 1 | 4 4 | 88 | | -0.211192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.078062 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.078344 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.109425 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.190306 Printed all double excitations greater than 0.061512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7200 % Double Excitation Contribution : 8.2800 % ||T1||/||T2|| : 3.3282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.826021 | | 1 1 | 3 4 | 87 | | 0.297265 | | 1 1 | 4 4 | 88 | | 0.259871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.064390 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.060048 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.111298 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.065456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.191541 Printed all double excitations greater than 0.057550 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193009 5.252041 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193009 5.252039 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.389847319506188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8047 % Double Excitation Contribution : 9.1953 % ||T1||/||T2|| : 3.1425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.763136 | | 1 1 | 2 4 | 86 | | -0.263315 | | 1 1 | 3 4 | 87 | | 0.427223 | | 1 1 | 4 4 | 88 | | -0.212045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.075928 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.076347 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.106795 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.082831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.190583 Printed all double excitations greater than 0.060648 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.320740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1810452463 4.9264917554 2 0.2681087152 7.2956092587 3 0.3209535869 8.7335913675 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.401810946842858 @@ 1 2 -106.314747477928606 @@ 1 3 -106.261902606176349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8144 % Double Excitation Contribution (+/-): 0.5977 % / 1.5879 % ||T1||/||T2|| : 6.6898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.761218 | | 1 1 | 2 4 | 86 | | -0.300148 | | 1 1 | 3 4 | 87 | | 0.459669 | | 1 1 | 4 4 | 88 | | -0.234029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.039301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2094 % Double Excitation Contribution (+/-): 0.6608 % / 2.1298 % ||T1||/||T2|| : 5.9021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.216794 | | 1 1 | 2 4 | 86 | | 0.821511 | | 1 1 | 3 4 | 87 | | 0.323933 | | 1 1 | 4 4 | 88 | | 0.268157 | | 1 1 | 6 4 | 90 | | -0.247445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.048327 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.042579 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0298 % Double Excitation Contribution (+/-): 0.6954 % / 2.2748 % ||T1||/||T2|| : 5.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.581342 | | 1 1 | 3 4 | 87 | | 0.724067 | | 1 1 | 4 4 | 88 | | -0.217312 | | 1 1 | 7 4 | 91 | | -0.214686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.060725 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.035571 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.040190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034468 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= 0.320954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181047 4.926539 2 0.268111 7.295661 3 0.320956 8.733645 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.261900633829086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8144 % Double Excitation Contribution (+/-): 0.5977 % / 1.5879 % ||T1||/||T2|| : 6.6898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.761217 | | 1 1 | 2 4 | 86 | | -0.300150 | | 1 1 | 3 4 | 87 | | 0.459669 | | 1 1 | 4 4 | 88 | | -0.234030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.039301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2094 % Double Excitation Contribution (+/-): 0.6608 % / 2.1298 % ||T1||/||T2|| : 5.9021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.216796 | | 1 1 | 2 4 | 86 | | 0.821510 | | 1 1 | 3 4 | 87 | | 0.323934 | | 1 1 | 4 4 | 88 | | 0.268157 | | 1 1 | 6 4 | 90 | | -0.247444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.048327 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.042579 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0298 % Double Excitation Contribution (+/-): 0.6954 % / 2.2748 % ||T1||/||T2|| : 5.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.581343 | | 1 1 | 3 4 | 87 | | 0.724066 | | 1 1 | 4 4 | 88 | | -0.217312 | | 1 1 | 7 4 | 91 | | -0.214686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.060725 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.035571 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.040190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034468 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= 0.268111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180960 4.924160 2 0.268087 7.295015 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.314769321700595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8434 % Double Excitation Contribution (+/-): 0.5889 % / 1.5677 % ||T1||/||T2|| : 6.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.761330 | | 1 1 | 2 4 | 86 | | -0.300268 | | 1 1 | 3 4 | 87 | | 0.459701 | | 1 1 | 4 4 | 88 | | -0.234056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.029371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2609 % Double Excitation Contribution (+/-): 0.6496 % / 2.0895 % ||T1||/||T2|| : 5.9589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.217126 | | 1 1 | 2 4 | 86 | | 0.821657 | | 1 1 | 3 4 | 87 | | 0.324182 | | 1 1 | 4 4 | 88 | | 0.268039 | | 1 1 | 6 4 | 90 | | -0.247490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.047349 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.041794 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197242 Printed all double excitations greater than 0.033100 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180831 4.920669 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180830 4.920643 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.402025873321591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8874 % Double Excitation Contribution (+/-): 0.5757 % / 1.5370 % ||T1||/||T2|| : 6.8069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.761485 | | 1 1 | 2 4 | 86 | | -0.300291 | | 1 1 | 3 4 | 87 | | 0.459875 | | 1 1 | 4 4 | 88 | | -0.234072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.399309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2652029888 7.2165404218 2 0.3494247838 9.5083320435 3 0.3987100957 10.8494536015 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.317653204306410 @@ 2 2 -106.233431409339161 @@ 2 3 -106.184146097439239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1950 % Double Excitation Contribution : 8.8050 % ||T1||/||T2|| : 3.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.814629 | | 2 1 | 2 4 | 47 | | -0.463338 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.085628 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.061752 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.069269 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.096771 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.064468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190992 Printed all double excitations greater than 0.059346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3374 % Double Excitation Contribution : 8.6626 % ||T1||/||T2|| : 3.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.475125 | | 2 1 | 2 4 | 47 | | 0.788598 | | 2 1 | 4 4 | 49 | | -0.239884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.079473 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.067383 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.086015 | | 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.060064 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.061318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191141 Printed all double excitations greater than 0.058865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5797 % Double Excitation Contribution : 8.4203 % ||T1||/||T2|| : 3.2979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.757775 | | 1 2 | 2 1 | 62 | | -0.304481 | | 1 2 | 3 1 | 63 | | 0.409832 | | 1 2 | 4 1 | 64 | | -0.231800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 4 4 | 51 92 | 8605 | -0.077202 | | 2 1 1 1 | 8 8 4 4 | 53 92 | 8607 | -0.066590 | | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.071598 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.065992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191395 Printed all double excitations greater than 0.058035 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= 0.398710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265204 7.216558 2 0.349425 9.508343 3 0.398710 10.849459 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.184145908007224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1950 % Double Excitation Contribution : 8.8050 % ||T1||/||T2|| : 3.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.814629 | | 2 1 | 2 4 | 47 | | -0.463339 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.085628 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.061752 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.069269 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.096771 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.064468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190992 Printed all double excitations greater than 0.059346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3374 % Double Excitation Contribution : 8.6626 % ||T1||/||T2|| : 3.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.475125 | | 2 1 | 2 4 | 47 | | 0.788598 | | 2 1 | 4 4 | 49 | | -0.239884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.079473 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.067383 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.086015 | | 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.060064 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.061318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191141 Printed all double excitations greater than 0.058865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5797 % Double Excitation Contribution : 8.4203 % ||T1||/||T2|| : 3.2979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.757775 | | 1 2 | 2 1 | 62 | | -0.304481 | | 1 2 | 3 1 | 63 | | 0.409831 | | 1 2 | 4 1 | 64 | | -0.231800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 4 4 | 51 92 | 8605 | -0.077202 | | 2 1 1 1 | 8 8 4 4 | 53 92 | 8607 | -0.066590 | | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.071598 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.065992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191395 Printed all double excitations greater than 0.058035 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= 0.349425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265230 7.217287 2 0.349452 9.509081 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.233403897999295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3555 % Double Excitation Contribution : 8.6445 % ||T1||/||T2|| : 3.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.815371 | | 2 1 | 2 4 | 47 | | -0.463709 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.083943 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.060680 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.068013 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.095726 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.064237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191160 Printed all double excitations greater than 0.058803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4883 % Double Excitation Contribution : 8.5117 % ||T1||/||T2|| : 3.2785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.475644 | | 2 1 | 2 4 | 47 | | 0.789195 | | 2 1 | 4 4 | 49 | | -0.239998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.078172 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.066457 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.085219 | | 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.059872 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.060616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191299 Printed all double excitations greater than 0.058350 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265266 7.218248 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.317590454783470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5987 % Double Excitation Contribution : 8.4013 % ||T1||/||T2|| : 3.3020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.816583 | | 2 1 | 2 4 | 47 | | -0.464111 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.081405 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.059058 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.066106 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.094120 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.063873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057970 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.392419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2634146811 7.1678780937 2 0.3475466787 9.4572262063 3 0.3935771159 10.7097781164 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.319441512013967 @@ 2 2 -106.235309514356857 @@ 2 3 -106.189279077227610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1201 % Double Excitation Contribution (+/-): 0.6234 % / 2.2566 % ||T1||/||T2|| : 5.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828305 | | 2 1 | 2 4 | 47 | | -0.492150 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.043007 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.034736 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.049052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0964 % Double Excitation Contribution (+/-): 0.6584 % / 2.2452 % ||T1||/||T2|| : 5.7827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.508819 | | 2 1 | 2 4 | 47 | | 0.798512 | | 2 1 | 4 4 | 49 | | -0.258918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038935 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3815 % Double Excitation Contribution (+/-): 0.6427 % / 1.9758 % ||T1||/||T2|| : 6.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.758760 | | 1 2 | 2 1 | 62 | | -0.329725 | | 1 2 | 3 1 | 63 | | 0.420627 | | 1 2 | 4 1 | 64 | | -0.266465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 4 4 | 51 92 | (-) 8605 | 0.036113 | | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.034869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032363 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= 0.393577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263425 7.168164 2 0.347557 9.457508 3 0.393586 10.710026 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.189269950418463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1201 % Double Excitation Contribution (+/-): 0.6234 % / 2.2566 % ||T1||/||T2|| : 5.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828297 | | 2 1 | 2 4 | 47 | | -0.492163 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.043006 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.034736 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.049052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0964 % Double Excitation Contribution (+/-): 0.6584 % / 2.2452 % ||T1||/||T2|| : 5.7827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.508836 | | 2 1 | 2 4 | 47 | | 0.798503 | | 2 1 | 4 4 | 49 | | -0.258915 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038935 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3815 % Double Excitation Contribution (+/-): 0.6427 % / 1.9758 % ||T1||/||T2|| : 6.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.758760 | | 1 2 | 2 1 | 62 | | -0.329725 | | 1 2 | 3 1 | 63 | | 0.420627 | | 1 2 | 4 1 | 64 | | -0.266465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 4 4 | 51 92 | (-) 8605 | 0.036113 | | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.034869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032363 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= 0.347557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263419 7.168002 2 0.347559 9.457555 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.235297425184768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1693 % Double Excitation Contribution (+/-): 0.6142 % / 2.2164 % ||T1||/||T2|| : 5.8589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828479 | | 2 1 | 2 4 | 47 | | -0.492345 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.042182 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.034147 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.048555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1442 % Double Excitation Contribution (+/-): 0.6484 % / 2.2074 % ||T1||/||T2|| : 5.8324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.509136 | | 2 1 | 2 4 | 47 | | 0.798608 | | 2 1 | 4 4 | 49 | | -0.258903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038320 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033798 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263436 7.168450 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.319420500894253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2528 % Double Excitation Contribution (+/-): 0.5988 % / 2.1484 % ||T1||/||T2|| : 5.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828856 | | 2 1 | 2 4 | 47 | | -0.492489 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.040801 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.047700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197234 Printed all double excitations greater than 0.033149 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.399309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2652029888 7.2165404218 2 0.3494247838 9.5083320435 3 0.3987100957 10.8494536015 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.317653204306410 @@ 3 2 -106.233431409339175 @@ 3 3 -106.184146097439239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1950 % Double Excitation Contribution : 8.8050 % ||T1||/||T2|| : 3.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.814629 | | 3 1 | 2 4 | 47 | | -0.463338 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.085628 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.061752 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.069269 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.096771 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.064468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190992 Printed all double excitations greater than 0.059346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3374 % Double Excitation Contribution : 8.6626 % ||T1||/||T2|| : 3.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.475125 | | 3 1 | 2 4 | 47 | | 0.788598 | | 3 1 | 4 4 | 49 | | -0.239884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.079473 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.067383 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.086015 | | 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.060064 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.061318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191141 Printed all double excitations greater than 0.058865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5797 % Double Excitation Contribution : 8.4203 % ||T1||/||T2|| : 3.2979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.757775 | | 1 3 | 2 1 | 68 | | -0.304481 | | 1 3 | 3 1 | 69 | | 0.409832 | | 1 3 | 4 1 | 70 | | -0.231800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 4 | 57 101 | 9457 | -0.077202 | | 3 1 1 1 | 14 17 4 4 | 59 101 | 9459 | -0.066590 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.065992 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.071598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191395 Printed all double excitations greater than 0.058035 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= 0.398710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265204 7.216558 2 0.349425 9.508343 3 0.398710 10.849459 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.184145908007224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1950 % Double Excitation Contribution : 8.8050 % ||T1||/||T2|| : 3.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.814629 | | 3 1 | 2 4 | 47 | | -0.463339 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.085628 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.061752 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.069269 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.096771 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.064468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190992 Printed all double excitations greater than 0.059346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3374 % Double Excitation Contribution : 8.6626 % ||T1||/||T2|| : 3.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.475125 | | 3 1 | 2 4 | 47 | | 0.788598 | | 3 1 | 4 4 | 49 | | -0.239884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.079473 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.067383 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.086015 | | 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.060064 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.061318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191141 Printed all double excitations greater than 0.058865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5797 % Double Excitation Contribution : 8.4203 % ||T1||/||T2|| : 3.2979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.757775 | | 1 3 | 2 1 | 68 | | -0.304481 | | 1 3 | 3 1 | 69 | | 0.409831 | | 1 3 | 4 1 | 70 | | -0.231800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 4 | 57 101 | 9457 | -0.077202 | | 3 1 1 1 | 14 17 4 4 | 59 101 | 9459 | -0.066590 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.065992 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.071598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191395 Printed all double excitations greater than 0.058035 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= 0.349425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265230 7.217287 2 0.349452 9.509081 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.233403897999295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3555 % Double Excitation Contribution : 8.6445 % ||T1||/||T2|| : 3.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.815371 | | 3 1 | 2 4 | 47 | | -0.463709 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.083943 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.060680 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.068013 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.095726 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.064237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191160 Printed all double excitations greater than 0.058803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4883 % Double Excitation Contribution : 8.5117 % ||T1||/||T2|| : 3.2785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.475644 | | 3 1 | 2 4 | 47 | | 0.789195 | | 3 1 | 4 4 | 49 | | -0.239998 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.078172 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.066457 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.085219 | | 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.059872 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.060616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191299 Printed all double excitations greater than 0.058350 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265266 7.218248 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.317590454783485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5987 % Double Excitation Contribution : 8.4013 % ||T1||/||T2|| : 3.3020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.816583 | | 3 1 | 2 4 | 47 | | -0.464111 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.081405 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.059058 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.066106 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.094120 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.063873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057970 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.392419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2634146811 7.1678780937 2 0.3475466787 9.4572262063 3 0.3935771159 10.7097781164 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.319441512013967 @@ 3 2 -106.235309514356871 @@ 3 3 -106.189279077227610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1201 % Double Excitation Contribution (+/-): 0.6234 % / 2.2566 % ||T1||/||T2|| : 5.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828305 | | 3 1 | 2 4 | 47 | | -0.492150 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.043007 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.034736 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.049052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0964 % Double Excitation Contribution (+/-): 0.6584 % / 2.2452 % ||T1||/||T2|| : 5.7827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.508819 | | 3 1 | 2 4 | 47 | | 0.798512 | | 3 1 | 4 4 | 49 | | -0.258918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038935 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3815 % Double Excitation Contribution (+/-): 0.6427 % / 1.9758 % ||T1||/||T2|| : 6.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.758760 | | 1 3 | 2 1 | 68 | | -0.329725 | | 1 3 | 3 1 | 69 | | 0.420627 | | 1 3 | 4 1 | 70 | | -0.266465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 4 | 57 101 | (-) 9457 | 0.036113 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.034869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032363 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= 0.393577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263425 7.168164 2 0.347557 9.457508 3 0.393586 10.710026 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.189269950418463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1201 % Double Excitation Contribution (+/-): 0.6234 % / 2.2566 % ||T1||/||T2|| : 5.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828297 | | 3 1 | 2 4 | 47 | | -0.492163 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.043006 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.034736 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.049052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0964 % Double Excitation Contribution (+/-): 0.6584 % / 2.2452 % ||T1||/||T2|| : 5.7827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.508836 | | 3 1 | 2 4 | 47 | | 0.798503 | | 3 1 | 4 4 | 49 | | -0.258915 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038935 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3815 % Double Excitation Contribution (+/-): 0.6427 % / 1.9758 % ||T1||/||T2|| : 6.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.758760 | | 1 3 | 2 1 | 68 | | -0.329725 | | 1 3 | 3 1 | 69 | | 0.420627 | | 1 3 | 4 1 | 70 | | -0.266465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 4 | 57 101 | (-) 9457 | 0.036113 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.034869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032363 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= 0.347557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263419 7.168002 2 0.347559 9.457555 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.235297425184768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1693 % Double Excitation Contribution (+/-): 0.6142 % / 2.2164 % ||T1||/||T2|| : 5.8589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828479 | | 3 1 | 2 4 | 47 | | -0.492345 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.042182 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.034147 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.048555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1442 % Double Excitation Contribution (+/-): 0.6484 % / 2.2074 % ||T1||/||T2|| : 5.8324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.509136 | | 3 1 | 2 4 | 47 | | 0.798608 | | 3 1 | 4 4 | 49 | | -0.258903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038320 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033798 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263436 7.168450 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.319420500894253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2528 % Double Excitation Contribution (+/-): 0.5988 % / 2.1484 % ||T1||/||T2|| : 5.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828856 | | 3 1 | 2 4 | 47 | | -0.492489 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.040801 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.047700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197234 Printed all double excitations greater than 0.033149 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.475159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4028742693 10.9627665314 2 0.4722272023 12.8499558352 3 0.4739608049 12.8971295629 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.179981923761162 @@ 4 2 -106.110628990840908 @@ 4 3 -106.108895388192593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3013 % Double Excitation Contribution : 8.6987 % ||T1||/||T2|| : 3.2397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.948666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.074015 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.064836 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.095255 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.068675 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.077238 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.108103 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.064836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191103 Printed all double excitations greater than 0.058987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5258 % Double Excitation Contribution : 8.4742 % ||T1||/||T2|| : 3.2864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.578973 | | 2 3 | 2 1 | 41 | | -0.323249 | | 3 2 | 1 1 | 25 | | 0.578973 | | 3 2 | 2 1 | 26 | | -0.323249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.059377 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.060579 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.059377 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.060579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.191338 Printed all double excitations greater than 0.058221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6524 % Double Excitation Contribution : 8.3476 % ||T1||/||T2|| : 3.3135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.582331 | | 2 3 | 2 1 | 41 | | -0.319080 | | 3 2 | 1 1 | 25 | | -0.582331 | | 3 2 | 2 1 | 26 | | 0.319080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.059785 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.060942 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.059785 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.060942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.191471 Printed all double excitations greater than 0.057784 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= 0.473961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402875 10.962775 2 0.472227 12.849954 3 0.473961 12.897123 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.108895632584861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3013 % Double Excitation Contribution : 8.6987 % ||T1||/||T2|| : 3.2397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.948666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.074015 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.064836 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.095255 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.068675 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.077238 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.108103 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.064836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191103 Printed all double excitations greater than 0.058987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5258 % Double Excitation Contribution : 8.4742 % ||T1||/||T2|| : 3.2864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.578973 | | 2 3 | 2 1 | 41 | | -0.323249 | | 3 2 | 1 1 | 25 | | 0.578973 | | 3 2 | 2 1 | 26 | | -0.323249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.059377 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.060579 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.059377 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.060579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.191338 Printed all double excitations greater than 0.058221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6524 % Double Excitation Contribution : 8.3476 % ||T1||/||T2|| : 3.3135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.582331 | | 2 3 | 2 1 | 41 | | -0.319080 | | 3 2 | 1 1 | 25 | | -0.582331 | | 3 2 | 2 1 | 26 | | 0.319080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.059785 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.060942 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.059785 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.060942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.191471 Printed all double excitations greater than 0.057784 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= 0.472227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402880 10.962914 2 0.472235 12.850169 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.110621172469834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3099 % Double Excitation Contribution : 8.6901 % ||T1||/||T2|| : 3.2415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.948712 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.074000 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.064806 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.095168 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.068620 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.077178 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.108043 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.064806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5360 % Double Excitation Contribution : 8.4640 % ||T1||/||T2|| : 3.2886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579014 | | 2 3 | 2 1 | 41 | | -0.323257 | | 3 2 | 1 1 | 25 | | 0.579014 | | 3 2 | 2 1 | 26 | | -0.323257 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.059303 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.060532 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.059303 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.060532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058186 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402897 10.963378 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.179959450175389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5135 % Double Excitation Contribution : 8.4865 % ||T1||/||T2|| : 3.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.949768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.073660 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.064153 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.092802 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.067109 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.075453 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.106562 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.064153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.191325 Printed all double excitations greater than 0.058263 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.474740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4033036254 10.9744499044 2 0.4693612041 12.7719680572 3 0.4735854468 12.8869155499 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.179552567689726 @@ 4 2 -106.113494989032503 @@ 4 3 -106.109270746277019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0084 % Double Excitation Contribution (+/-): 0.6892 % / 2.3023 % ||T1||/||T2|| : 5.6945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.978028 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.038021 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.048955 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.035211 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.039784 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.055562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196986 Printed all double excitations greater than 0.034592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7204 % Double Excitation Contribution (+/-): 1.1499 % / 2.1297 % ||T1||/||T2|| : 5.4306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.581264 | | 2 3 | 2 1 | 41 | | -0.347353 | | 3 2 | 1 1 | 25 | | 0.581264 | | 3 2 | 2 1 | 26 | | -0.347353 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007312 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007404 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007404 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007312 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007998 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009373 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.020365 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015669 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023758 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011268 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019221 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.010237 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.015191 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.016535 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.009777 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.010687 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.013177 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.014362 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.013957 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.015277 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | -0.008691 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.009780 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009324 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008614 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011783 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007994 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009257 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.028799 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.029806 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.019605 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.020463 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.023267 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.024497 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008782 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009465 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.028205 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.030318 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.014324 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.015866 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.016048 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.017876 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008790 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010740 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007522 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011268 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019221 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010237 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012338 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009324 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011783 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009257 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.028799 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.029806 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.019605 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.020463 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.023267 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.024497 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008209 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012338 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.017928 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011563 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.013752 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016947 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020098 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008658 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009771 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012711 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015176 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008282 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008789 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.009816 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008209 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.017928 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.013752 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020098 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011059 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008133 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013844 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011557 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008782 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.009465 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.028205 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.030318 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.014324 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.015866 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.016048 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.017876 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008790 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010740 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007522 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011059 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008133 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013844 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011557 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007998 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009771 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015176 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008282 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009373 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.020365 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015669 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023758 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.015191 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.016535 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.009777 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.010687 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.013177 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.014362 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013957 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.015277 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | -0.008691 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.009780 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008789 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009816 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011563 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008658 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012711 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007994 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016947 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.007244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6056 % Double Excitation Contribution (+/-): 1.1917 % / 2.2027 % ||T1||/||T2|| : 5.3348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.596320 | | 2 3 | 2 1 | 41 | | -0.329595 | | 3 2 | 1 1 | 25 | | -0.596320 | | 3 2 | 2 1 | 26 | | 0.329595 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007534 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007534 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007534 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007534 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008225 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010261 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.021333 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.016260 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024552 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011612 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019773 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.010525 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.014564 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.015750 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.009350 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.010161 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.012646 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.013697 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.013272 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.014530 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | 0.008338 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.009337 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009070 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008721 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011305 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008062 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008695 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.029707 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.030674 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.020226 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.021066 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.023986 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.025193 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.009087 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009723 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.029059 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.031213 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.014748 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.016304 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.016490 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.018364 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009029 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011030 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007715 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011612 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019773 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010525 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013114 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009070 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011305 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008695 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.029707 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.030674 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.020226 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.021066 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.023986 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.025193 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.008522 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013114 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.018535 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012181 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014203 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017789 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020657 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009130 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010053 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013288 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015521 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.007389 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.008475 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008341 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009323 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008522 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018535 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.014203 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020657 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011520 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008096 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013531 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011104 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009087 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009723 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.029059 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.031213 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.014748 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.016304 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.016490 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.018364 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009029 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011030 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.007715 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011520 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008096 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013531 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011104 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008225 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010053 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015521 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008475 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010261 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021333 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.016260 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024552 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.014564 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.015750 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.009350 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.010161 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.012646 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.013697 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013272 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.014530 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | -0.008338 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.009337 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008341 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009323 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012181 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.009130 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013288 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008062 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017789 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008721 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.007370 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= 0.473585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403293 10.974157 2 0.469351 12.771686 3 0.473589 12.887022 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.109266822557160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0084 % Double Excitation Contribution (+/-): 0.6892 % / 2.3023 % ||T1||/||T2|| : 5.6945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.978028 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.038021 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.048955 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.035211 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.039784 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.055562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196986 Printed all double excitations greater than 0.034592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7204 % Double Excitation Contribution (+/-): 1.1499 % / 2.1297 % ||T1||/||T2|| : 5.4306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.581264 | | 2 3 | 2 1 | 41 | | -0.347353 | | 3 2 | 1 1 | 25 | | 0.581264 | | 3 2 | 2 1 | 26 | | -0.347353 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007312 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007404 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007404 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007312 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007998 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009373 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.020365 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015669 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023758 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011268 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019221 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.010237 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.015191 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.016535 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.009777 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.010687 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.013177 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.014362 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.013957 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.015277 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | -0.008691 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.009780 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009324 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008614 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011783 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007994 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009257 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.028799 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.029806 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.019605 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.020463 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.023267 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.024497 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008782 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009465 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.028205 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.030318 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.014324 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.015866 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.016048 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.017876 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008790 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010740 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007522 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011268 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019221 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010237 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012338 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009324 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011783 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009257 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.028799 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.029806 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.019605 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.020463 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.023267 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.024497 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008209 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012338 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.017928 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011563 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.013752 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016947 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020098 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008658 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009771 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012711 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015176 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008282 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008789 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.009816 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008209 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.017928 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.013752 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020098 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011059 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008133 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013844 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011557 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008782 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.009465 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.028205 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.030318 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.014324 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.015866 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.016048 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.017876 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008790 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010740 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007522 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011059 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008133 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013844 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011557 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007998 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009771 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015176 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008282 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009373 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.020365 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015669 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023758 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.015191 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.016535 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.009777 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.010687 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.013177 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.014362 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013957 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.015277 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | -0.008691 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.009780 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008789 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009816 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011563 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008658 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012711 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007994 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016947 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.007244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6074 % Double Excitation Contribution (+/-): 1.1910 % / 2.2016 % ||T1||/||T2|| : 5.3363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.596334 | | 2 3 | 2 1 | 41 | | -0.329586 | | 3 2 | 1 1 | 25 | | -0.596334 | | 3 2 | 2 1 | 26 | | 0.329586 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007534 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007534 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007534 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007534 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008225 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010256 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.021326 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.016256 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024548 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011612 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019771 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.010524 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.014562 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.015743 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.009350 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.010158 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.012646 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.013691 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.013271 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.014525 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | 0.008338 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.009334 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009069 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008719 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011305 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008061 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008695 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.029692 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.030656 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.020217 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.021054 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.023973 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.025180 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.009085 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009720 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.029048 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.031201 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.014743 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.016299 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.016491 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.018363 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009029 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011030 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007714 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011612 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019771 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010524 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013106 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009069 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011305 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008695 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.029692 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.030656 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.020217 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.021054 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.023973 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.025180 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.008517 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013106 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.018528 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012175 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014198 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017784 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020652 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009129 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010052 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013286 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015519 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.007388 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.008473 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008342 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009323 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008517 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018528 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.014198 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020652 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011518 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008096 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013530 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011104 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009085 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009720 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.029048 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.031201 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.014743 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.016299 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.016491 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.018363 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009029 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011030 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.007714 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011518 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008096 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013530 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011104 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008225 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010052 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015519 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008473 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010256 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021326 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.016256 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024548 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.014562 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.015743 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.009350 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.010158 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.012646 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.013691 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013271 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.014525 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | -0.008338 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.009334 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008342 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009323 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012175 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.009129 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013286 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008061 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017784 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008719 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.007368 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= 0.469351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403311 10.974647 2 0.469381 12.772517 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.113474821645497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0142 % Double Excitation Contribution (+/-): 0.6880 % / 2.2978 % ||T1||/||T2|| : 5.7001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.978060 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.038004 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.048866 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.035154 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.039719 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.055500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7292 % Double Excitation Contribution (+/-): 1.1462 % / 2.1246 % ||T1||/||T2|| : 5.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.581307 | | 2 3 | 2 1 | 41 | | -0.347356 | | 3 2 | 1 1 | 25 | | 0.581307 | | 3 2 | 2 1 | 26 | | -0.347356 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007311 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007403 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007403 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007311 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007994 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009356 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.020335 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015650 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023734 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011262 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019214 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.010235 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.015160 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.016503 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.009759 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.010668 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.013153 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.014338 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.013938 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.015259 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | -0.008679 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.009768 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009311 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008604 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011773 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007990 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009254 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.028722 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.029730 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.019557 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.020416 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.023214 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.024445 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008771 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009453 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.028157 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.030270 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.014302 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.015844 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.016038 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.017865 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008787 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010736 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007523 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011262 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019214 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010235 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012315 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009311 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011773 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009254 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.028722 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.029730 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.019557 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.020416 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.023214 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.024445 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008191 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012315 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.017898 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011546 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.013733 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016925 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020076 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008652 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009765 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012704 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015169 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008280 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008784 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.009811 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008191 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.017898 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.013733 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020076 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011046 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008126 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013833 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011553 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008771 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.009453 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.028157 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.030270 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.014302 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.015844 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.016038 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.017865 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008787 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010736 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007523 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011046 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008126 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013833 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011553 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007994 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009765 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015169 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008280 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009356 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.020335 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015650 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023734 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.015160 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.016503 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.009759 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.010668 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.013153 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.014338 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013938 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.015259 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | -0.008679 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.009768 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008784 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009811 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011546 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008652 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012704 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007990 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016925 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.007234 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403314 10.974719 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.179542665344371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0845 % Double Excitation Contribution (+/-): 0.6732 % / 2.2422 % ||T1||/||T2|| : 5.7706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.978413 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.037815 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.047624 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.034358 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.038822 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.054737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034150 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.2563760510 Total MP2 energy: -106.5726992481 Total CC2 energy: -106.5779099457 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1651687 | 4.49447 | 36250.339 | 91.86 | | ^1A1 | 2 | 0.2392939 | 6.51152 | 52518.935 | 92.22 | | ^1A1 | 3 | 0.2871568 | 7.81393 | 63023.634 | 92.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1585048 | 4.31313 | 34787.779 | 97.97 | | ^3A1 | 2 | 0.2368017 | 6.44370 | 51971.957 | 97.31 | | ^3A1 | 3 | 0.2846855 | 7.74669 | 62481.241 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2331472 | 6.34426 | 51169.906 | 91.90 | | ^1B1 | 2 | 0.3162004 | 8.60425 | 69397.976 | 91.89 | | ^1B1 | 3 | 0.3732741 | 10.15730 | 81924.192 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2323333 | 6.32211 | 50991.267 | 97.25 | | ^3B1 | 2 | 0.3149556 | 8.57038 | 69124.762 | 97.23 | | ^3B1 | 3 | 0.3699095 | 10.06575 | 81185.756 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2331472 | 6.34426 | 51169.906 | 91.90 | | ^1B2 | 2 | 0.3162004 | 8.60425 | 69397.976 | 91.89 | | ^1B2 | 3 | 0.3732741 | 10.15730 | 81924.192 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2323333 | 6.32211 | 50991.267 | 97.25 | | ^3B2 | 2 | 0.3149556 | 8.57038 | 69124.762 | 97.23 | | ^3B2 | 3 | 0.3699095 | 10.06575 | 81185.756 | 97.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3723857 | 10.13313 | 81729.222 | 92.32 | | ^1A2 | 2 | 0.4392783 | 11.95337 | 96410.437 | 92.29 | | ^1A2 | 3 | 0.4406488 | 11.99066 | 96711.232 | 92.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3731144 | 10.15296 | 81889.150 | 97.29 | | ^3A2 | 2 | 0.4375731 | 11.90697 | 96036.197 | 97.00 | | ^3A2 | 3 | 0.4404788 | 11.98604 | 96673.919 | 96.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.4127412447 2 ^1A1 -106.3386160703 3 ^1A1 -106.2907531392 1 ^3A1 -106.4194051613 2 ^3A1 -106.3411082828 3 ^3A1 -106.2932244619 1 ^1B1 -106.3447626989 2 ^1B1 -106.2617094965 3 ^1B1 -106.2046358584 1 ^3B1 -106.3455766344 2 ^3B1 -106.2629543535 3 ^3B1 -106.2080004193 1 ^1B2 -106.3447626989 2 ^1B2 -106.2617094965 3 ^1B2 -106.2046358584 1 ^3B2 -106.3455766344 2 ^3B2 -106.2629543535 3 ^3B2 -106.2080004193 1 ^1A2 -106.2055242060 2 ^1A2 -106.1386316710 3 ^1A2 -106.1372611453 1 ^3A2 -106.2047955213 2 ^3A2 -106.1403368319 3 ^3A2 -106.1374311574 Total SCF energy: -106.2563760510 Total RSTAR energy: -106.5779099457 Total CCSD energy: -106.5739632066 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1947690 | 5.29993 | 42746.855 | 95.01 | | ^1A1 | 2 | 0.2730491 | 7.43004 | 59927.352 | 95.36 | | ^1A1 | 3 | 0.3243973 | 8.82730 | 71196.967 | 95.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1780377 | 4.84465 | 39074.753 | 98.69 | | ^3A1 | 2 | 0.2670418 | 7.26658 | 58608.896 | 98.51 | | ^3A1 | 3 | 0.3207399 | 8.72778 | 70394.260 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2651469 | 7.21501 | 58193.024 | 95.34 | | ^1B1 | 2 | 0.3495479 | 9.51168 | 76716.898 | 95.36 | | ^1B1 | 3 | 0.3993086 | 10.86574 | 87638.113 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2627805 | 7.15062 | 57673.653 | 98.50 | | ^3B1 | 2 | 0.3472617 | 9.44947 | 76215.127 | 98.48 | | ^3B1 | 3 | 0.3924191 | 10.67827 | 86126.041 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2651469 | 7.21501 | 58193.024 | 95.34 | | ^1B2 | 2 | 0.3495479 | 9.51168 | 76716.898 | 95.36 | | ^1B2 | 3 | 0.3993086 | 10.86574 | 87638.113 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2627805 | 7.15062 | 57673.653 | 98.50 | | ^3B2 | 2 | 0.3472617 | 9.44947 | 76215.127 | 98.48 | | ^3B2 | 3 | 0.3924191 | 10.67827 | 86126.041 | 98.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4029309 | 10.96431 | 88433.101 | 95.34 | | ^1A2 | 2 | 0.4734894 | 12.88430 | 103918.909 | 95.58 | | ^1A2 | 3 | 0.4751589 | 12.92973 | 104285.319 | 95.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4031469 | 10.97019 | 88480.521 | 98.44 | | ^3A2 | 2 | 0.4699953 | 12.78922 | 103152.033 | 98.51 | | ^3A2 | 3 | 0.4747401 | 12.91833 | 104193.403 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3791942018 2 ^1A1 -106.3009140981 3 ^1A1 -106.2495659525 1 ^3A1 -106.3959255307 2 ^3A1 -106.3069214230 3 ^3A1 -106.2532233560 1 ^1B1 -106.3088162775 2 ^1B1 -106.2244152946 3 ^1B1 -106.1746545789 1 ^3B1 -106.3111827074 2 ^3B1 -106.2267015333 3 ^3B1 -106.1815440873 1 ^1B2 -106.3088162775 2 ^1B2 -106.2244152946 3 ^1B2 -106.1746545789 1 ^3B2 -106.3111827074 2 ^3B2 -106.2267015333 3 ^3B2 -106.1815440873 1 ^1A2 -106.1710323487 2 ^1A2 -106.1004738153 3 ^1A2 -106.0988043266 1 ^3A2 -106.1708162852 2 ^3A2 -106.1039679560 3 ^3A2 -106.0992231286 Total SCF energy: -106.2563760510 Total RSTAR energy: -106.5739632066 Total CC3 energy: -106.5828561931 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1930089 | 5.25204 | 42360.551 | 90.80 | | ^1A1 | 2 | 0.2724807 | 7.41458 | 59802.611 | 91.72 | | ^1A1 | 3 | 0.3239545 | 8.81525 | 71099.805 | 91.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1808303 | 4.92064 | 39687.667 | 97.89 | | ^3A1 | 2 | 0.2680869 | 7.29501 | 58838.267 | 97.26 | | ^3A1 | 3 | 0.3209556 | 8.73365 | 70441.602 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2652657 | 7.21825 | 58219.100 | 91.60 | | ^1B1 | 2 | 0.3494523 | 9.50908 | 76695.913 | 91.49 | | ^1B1 | 3 | 0.3987103 | 10.84946 | 87506.792 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2634357 | 7.16845 | 57817.451 | 97.25 | | ^3B1 | 2 | 0.3475588 | 9.45756 | 76280.332 | 97.14 | | ^3B1 | 3 | 0.3935862 | 10.71003 | 86382.195 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2652657 | 7.21825 | 58219.100 | 91.60 | | ^1B2 | 2 | 0.3494523 | 9.50908 | 76695.913 | 91.49 | | ^1B2 | 3 | 0.3987103 | 10.84946 | 87506.792 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2634357 | 7.16845 | 57817.451 | 97.25 | | ^3B2 | 2 | 0.3475588 | 9.45756 | 76280.332 | 97.14 | | ^3B2 | 3 | 0.3935862 | 10.71003 | 86382.195 | 97.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4028967 | 10.96338 | 88425.613 | 91.51 | | ^1A2 | 2 | 0.4722350 | 12.85017 | 103643.606 | 91.54 | | ^1A2 | 3 | 0.4739606 | 12.89712 | 104022.318 | 91.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4033135 | 10.97472 | 88517.087 | 97.08 | | ^3A2 | 2 | 0.4693814 | 12.77252 | 103017.303 | 96.73 | | ^3A2 | 3 | 0.4735894 | 12.88702 | 103940.852 | 96.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3898473195 2 ^1A1 -106.3103754466 3 ^1A1 -106.2589016434 1 ^3A1 -106.4020258733 2 ^3A1 -106.3147693217 3 ^3A1 -106.2619006338 1 ^1B1 -106.3175904548 2 ^1B1 -106.2334038980 3 ^1B1 -106.1841459080 1 ^3B1 -106.3194205009 2 ^3B1 -106.2352974252 3 ^3B1 -106.1892699504 1 ^1B2 -106.3175904548 2 ^1B2 -106.2334038980 3 ^1B2 -106.1841459080 1 ^3B2 -106.3194205009 2 ^3B2 -106.2352974252 3 ^3B2 -106.1892699504 1 ^1A2 -106.1799594502 2 ^1A2 -106.1106211725 3 ^1A2 -106.1088956326 1 ^3A2 -106.1795426653 2 ^3A2 -106.1134748216 3 ^3A2 -106.1092668226 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 16193.257 1624.504 Date and time (Linux) : Wed Oct 9 17:14:36 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 29 minutes 55 seconds Total wall time used in DALTON: 27 minutes 5 seconds Date and time (Linux) : Wed Oct 9 17:14:36 2019 Host name : nazare087.cluster