************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:13:12 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.72818161 Isotope 1 3 : 0.00000000 0.00000000 -1.97181839 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 -1.9718183900 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7281816100 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.459787 0.000000 1.000000 0.000000 IC 10.459787 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48316.38 MHz ( 1.611661 cm-1) @ Nuclear repulsion energy : 10.000000000000 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 0.63817932 1.62208993 5.41070960 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 1.10 seconds Total CPU time used in HERMIT: 1.14 seconds Total wall time used in HERMIT: 0.20 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 -26.383165 -2.517093 -1.590591 -0.711059 -0.181120 -0.106172 Huckel EWMO eigenvalues for symmetry : 2 -0.737351 -0.122649 Huckel EWMO eigenvalues for symmetry : 3 -0.737351 -0.122649 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:13:12 2019 Host name : nazare072.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.865925778 1.72D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974098 @ MULPOP Li 0.85; F -0.85; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.951156313 8.59D-01 -8.52D-02 4 1 1 0 Virial theorem: -V/T = 2.012693 @ MULPOP Li 0.43; F -0.43; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.973954807 7.91D-02 -2.28D-02 4 1 1 0 Virial theorem: -V/T = 1.998770 @ MULPOP Li 0.48; F -0.48; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.974788348 1.84D-02 -8.34D-04 4 1 1 0 Virial theorem: -V/T = 1.998861 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 5 -106.974855943 3.96D-03 -6.76D-05 4 1 1 0 Virial theorem: -V/T = 1.998905 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 6 -106.974860194 8.69D-04 -4.25D-06 4 1 1 0 Virial theorem: -V/T = 1.998924 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 7 -106.974860384 1.54D-04 -1.89D-07 4 1 1 0 Virial theorem: -V/T = 1.998926 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 8 -106.974860387 2.17D-05 -3.78D-09 4 1 1 0 Virial theorem: -V/T = 1.998926 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 9 -106.974860388 3.45D-06 -6.65D-11 4 1 1 0 Virial theorem: -V/T = 1.998926 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 10 -106.974860388 6.04D-07 -1.14D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.974860387515 6.04D-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 -26.11944649 -2.41504405 -1.39371019 -0.51515718 -0.00011325 0.06218307 0.10775330 0.18813233 0.23177633 0.31146482 0.38137461 0.55304873 0.73043785 0.75848502 0.77308916 0.95114310 1.12995059 1.30114661 1.47466550 2.14001559 2.53625701 3.19825837 4.00224599 4.49576803 2 B1 -0.49007800 0.03926779 0.13693914 0.27798807 0.38893993 0.72494569 0.76172883 0.94716798 0.95661021 1.27371333 2.76865537 4.34572602 7.53806557 7.54338779 9.18219124 9.43609435 3 B2 -0.49007800 0.03926779 0.13693914 0.27798807 0.38893993 0.72494569 0.76172883 0.94716798 0.95661021 1.27371333 2.76865537 4.34572602 7.53806557 7.54338779 9.18219124 9.43609435 4 A2 0.23177633 0.73043785 0.77308916 2.53625701 7.54191484 9.10101238 E(LUMO) : -0.00011325 au (symmetry 1) - E(HOMO) : -0.49007800 au (symmetry 2) ------------------------------------------ gap : 0.48996476 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.562 0.079 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.974860387515 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -116.974860387515 @ Final gradient norm: 0.000000604220 Date and time (Linux) : Wed Oct 9 17:13:12 2019 Host name : nazare072.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0002 0.9910 -0.0664 -0.0288 -0.0294 0.0037 -0.0573 2 Li :s 0.0011 -0.0096 0.2178 0.5641 0.2668 -0.2472 -0.8713 3 Li :s 0.0021 -0.0233 -0.0181 -0.0799 -0.4575 0.1451 -1.1557 4 Li :s -0.0004 0.0026 -0.1062 -0.2926 1.1006 -0.4783 2.8450 5 Li :pz 0.0050 -0.1562 0.3047 0.8916 -0.2419 -0.3032 0.6463 6 Li :pz -0.0028 0.0850 -0.1519 -0.5048 0.0132 1.0155 0.3660 7 Li :pz -0.0019 0.0593 -0.1179 -0.3451 -0.3400 -1.2018 -0.6243 8 Li :dxx -0.0003 0.0041 -0.0132 -0.0297 0.0223 0.0133 0.0548 9 Li :dyy -0.0003 0.0041 -0.0132 -0.0297 0.0223 0.0133 0.0548 10 Li :dzz 0.0004 -0.0104 0.0142 0.0434 0.0264 -0.0492 0.1139 11 Li :dxx -0.0003 0.0031 -0.0110 -0.0178 -0.0712 -0.0129 -0.2558 12 Li :dyy -0.0003 0.0031 -0.0110 -0.0178 -0.0712 -0.0129 -0.2558 13 Li :dzz -0.0002 0.0050 -0.0102 -0.0559 -0.0358 0.1371 -0.4510 14 Li :fxxz 0.0000 0.0027 -0.0053 -0.0121 -0.0027 -0.0302 -0.0126 15 Li :fyyz 0.0000 0.0027 -0.0053 -0.0121 -0.0027 -0.0302 -0.0126 16 Li :fzzz 0.0002 -0.0009 0.0019 0.0024 0.0001 -0.0327 -0.0111 17 F :s 0.9947 -0.0013 -0.0095 -0.0010 -0.0005 -0.0031 0.0032 18 F :s -0.0182 0.0393 0.9362 -0.0678 -0.0269 0.0460 -0.0043 19 F :s 0.0069 -0.0057 0.0082 0.0199 0.0031 0.0080 -0.0026 20 F :s -0.0029 0.0520 -0.0542 -0.2324 -0.0410 0.0598 -0.0678 21 F :pz -0.0006 -0.0226 -0.0278 -0.9243 0.0167 0.0087 -0.0243 22 F :pz -0.0001 -0.0018 -0.0228 -0.0164 -0.0031 0.0237 -0.0070 23 F :pz 0.0012 -0.0115 0.0180 0.0151 0.0091 -0.0608 0.0754 27 F :dxx 0.0030 -0.0047 0.0063 0.0127 0.0030 0.0044 -0.0003 28 F :dyy 0.0030 -0.0047 0.0063 0.0127 0.0030 0.0044 -0.0003 29 F :dzz 0.0029 -0.0016 0.0115 0.0242 0.0018 0.0044 -0.0025 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0806 0.0000 0.0481 0.1273 -0.1559 0.0000 0.0140 2 Li :s 0.7997 -0.0000 -0.0666 -0.3059 -0.1150 0.0000 -0.0109 3 Li :s 0.4759 -0.0000 0.0637 0.2369 0.6543 -0.0000 0.0243 4 Li :s -1.5372 0.0000 0.2508 -1.7601 0.9933 -0.0000 -0.2162 5 Li :pz -0.9736 -0.0000 1.7101 1.1694 2.9755 -0.0000 0.8107 6 Li :pz 1.9948 0.0000 -2.7519 -1.3144 -2.9826 0.0000 0.2369 7 Li :pz -0.3925 0.0000 -0.0109 -0.2035 -0.7069 0.0000 -0.5073 8 Li :dxx -0.0757 0.1222 -0.1389 -0.1223 0.3419 -0.5945 0.1093 9 Li :dyy -0.0757 -0.1222 -0.1389 -0.1223 0.3419 0.5945 0.1093 10 Li :dzz -0.0571 -0.0000 0.1949 -0.4497 -0.0046 -0.0000 -0.2062 11 Li :dxx 0.3977 -0.5822 0.2139 0.5806 -0.5844 0.3836 -0.0600 12 Li :dyy 0.3977 0.5822 0.2139 0.5806 -0.5844 -0.3836 -0.0600 13 Li :dzz -0.2079 0.0000 -0.7783 0.9095 -0.1255 -0.0000 0.4146 14 Li :fxxz -0.0804 0.0235 0.0679 0.1115 0.1843 0.2919 -0.4929 15 Li :fyyz -0.0804 -0.0235 0.0679 0.1115 0.1843 -0.2919 -0.4929 16 Li :fzzz -0.0958 0.0000 0.1187 0.0694 0.2746 -0.0000 0.2043 17 F :s -0.0039 -0.0000 0.0254 -0.0128 0.0115 -0.0000 0.0202 18 F :s -0.1005 -0.0000 0.2627 -0.1258 -0.1378 -0.0000 0.1116 19 F :s -0.0430 -0.0000 -0.1082 0.0095 0.0887 -0.0000 -0.0420 20 F :s 0.3594 0.0000 0.4847 0.1594 -1.2673 0.0000 -0.5594 21 F :pz 0.0597 -0.0000 0.1663 -0.0095 0.2742 0.0000 -0.1969 22 F :pz 0.0749 0.0000 -0.1478 0.0369 -0.1770 -0.0000 0.0547 23 F :pz -0.0413 -0.0000 0.3816 -0.2771 0.2909 -0.0000 -0.1358 24 F :dxx -0.0040 -0.0003 -0.0126 0.0027 0.0076 0.0016 -0.0060 25 F :dyy -0.0040 0.0003 -0.0126 0.0027 0.0076 -0.0016 -0.0060 26 F :dzz -0.0027 0.0000 -0.0115 0.0007 0.0042 -0.0000 -0.0049 27 F :dxx -0.0271 -0.0043 -0.0785 0.0027 0.0676 -0.0051 -0.0351 28 F :dyy -0.0271 0.0043 -0.0785 0.0027 0.0676 0.0051 -0.0351 29 F :dzz -0.0438 -0.0000 -0.0797 0.0127 0.0871 -0.0000 -0.0175 30 F :fxxz -0.0056 0.0004 0.0098 -0.0025 0.0119 0.0006 -0.0032 31 F :fyyz -0.0056 -0.0004 0.0098 -0.0025 0.0119 -0.0006 -0.0032 32 F :fzzz -0.0049 -0.0000 0.0101 -0.0023 0.0125 0.0000 -0.0032 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.3259 -0.2430 -0.1139 0.2006 3.6687 -0.1899 -0.0000 2 Li :px 0.1132 0.5214 -1.7045 -0.9955 -3.8913 0.1741 0.0000 3 Li :px 0.1312 -1.1160 1.1061 0.2659 -0.7235 0.0518 -0.0000 4 Li :dxz -0.0259 -0.0182 -0.0314 0.2438 -0.2033 -0.9557 -0.0000 5 Li :dxz -0.0308 0.1306 0.3736 -1.1701 0.2873 0.7157 0.0000 6 Li :fxxx 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 0.2041 7 Li :fxyy 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 -0.6124 8 Li :fxzz -0.0059 -0.0146 0.0626 0.0661 0.1857 0.5012 0.0000 9 F :px -0.9052 0.0665 0.1164 0.2797 -0.1722 0.0347 0.0000 10 F :px -0.0049 0.0098 0.0071 -0.1747 0.0559 -0.0294 -0.0000 11 F :px -0.0446 0.0003 0.0065 0.2180 -0.1212 -0.2133 -0.0000 13 F :dxz 0.0140 -0.0012 -0.0008 0.0087 -0.0201 0.0303 0.0000 14 F :fxxx 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 0.0001 15 F :fxyy 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 -0.0003 16 F :fxzz -0.0011 -0.0007 -0.0002 0.0132 -0.0029 0.0027 -0.0000 Orbital 8 9 10 11 1 Li :px -3.8327 -4.6039 -1.5640 -2.4940 2 Li :px 1.5268 1.0090 0.7411 1.3351 3 Li :px 1.6106 2.1647 0.6242 0.9471 4 Li :dxz -1.3290 0.7013 -0.7131 -0.8945 5 Li :dxz 0.2633 -0.1207 -0.4555 0.1185 6 Li :fxxx 0.2893 0.3410 0.0200 0.0716 7 Li :fxyy 0.2893 0.3410 0.0200 0.0716 8 Li :fxzz -0.6004 0.7760 -0.5538 -0.3369 9 F :px 0.3123 -0.1276 -0.1882 -0.2662 10 F :px 0.0424 -0.0176 -1.5812 0.1094 11 F :px 1.0251 -0.5909 2.7632 1.2179 12 F :dxz 0.0198 -0.0063 0.0096 0.0039 13 F :dxz -0.0326 0.0458 0.0470 -1.1221 14 F :fxxx -0.0047 0.0025 0.1060 -0.0153 15 F :fxyy -0.0047 0.0025 0.1060 -0.0153 16 F :fxzz -0.0037 0.0006 0.1060 -0.0113 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.3259 -0.2430 -0.1139 0.2006 3.6687 -0.1899 -0.0000 2 Li :py 0.1132 0.5214 -1.7045 -0.9955 -3.8913 0.1741 0.0000 3 Li :py 0.1312 -1.1160 1.1061 0.2659 -0.7235 0.0518 -0.0000 4 Li :dyz -0.0259 -0.0182 -0.0314 0.2438 -0.2033 -0.9557 -0.0000 5 Li :dyz -0.0308 0.1306 0.3736 -1.1701 0.2873 0.7157 0.0000 6 Li :fxxy 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 -0.6124 7 Li :fyyy 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 0.2041 8 Li :fyzz -0.0059 -0.0146 0.0626 0.0661 0.1857 0.5012 -0.0000 9 F :py -0.9052 0.0665 0.1164 0.2797 -0.1722 0.0347 0.0000 10 F :py -0.0049 0.0098 0.0071 -0.1747 0.0559 -0.0294 -0.0000 11 F :py -0.0446 0.0003 0.0065 0.2180 -0.1212 -0.2133 -0.0000 13 F :dyz 0.0140 -0.0012 -0.0008 0.0087 -0.0201 0.0303 0.0000 14 F :fxxy 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 -0.0003 15 F :fyyy 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 0.0001 16 F :fyzz -0.0011 -0.0007 -0.0002 0.0132 -0.0029 0.0027 0.0000 Orbital 8 9 10 11 1 Li :py -3.8327 -4.6039 -1.5640 -2.4940 2 Li :py 1.5268 1.0090 0.7411 1.3351 3 Li :py 1.6106 2.1647 0.6242 0.9471 4 Li :dyz -1.3290 0.7013 -0.7131 -0.8945 5 Li :dyz 0.2633 -0.1207 -0.4555 0.1185 6 Li :fxxy 0.2893 0.3410 0.0200 0.0716 7 Li :fyyy 0.2893 0.3410 0.0200 0.0716 8 Li :fyzz -0.6004 0.7760 -0.5538 -0.3369 9 F :py 0.3123 -0.1276 -0.1882 -0.2662 10 F :py 0.0424 -0.0176 -1.5812 0.1094 11 F :py 1.0251 -0.5909 2.7632 1.2179 12 F :dyz 0.0198 -0.0063 0.0096 0.0039 13 F :dyz -0.0326 0.0458 0.0470 -1.1221 14 F :fxxy -0.0047 0.0025 0.1060 -0.0153 15 F :fyyy -0.0047 0.0025 0.1060 -0.0153 16 F :fyzz -0.0037 0.0006 0.1060 -0.0113 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2444 -1.1889 0.8367 -0.1851 0.0492 0.0651 2 Li :dxy 1.1644 0.7673 -0.4846 0.0446 -0.0287 -0.0132 3 Li :fxyz -0.0471 0.5838 0.8099 -0.2619 0.0318 0.0952 4 F :dxy 0.0005 0.0031 0.0108 -0.0100 -0.0255 1.1662 5 F :dxy 0.0087 -0.0102 0.0085 1.0463 0.0019 -0.6144 6 F :fxyz -0.0008 0.0013 0.0006 -0.0013 1.0008 0.0270 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:13:12 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1194 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4150 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -107.2533007720573295 Iter. 1: Coupled cluster CC2 energy : -107.2531329781737099 Iter. 2: Coupled cluster CC2 energy : -107.2562541146290300 Iter. 3: Coupled cluster CC2 energy : -107.2573499528465533 Iter. 4: Coupled cluster CC2 energy : -107.2572182611446010 Iter. 5: Coupled cluster CC2 energy : -107.2572012114700186 Iter. 6: Coupled cluster CC2 energy : -107.2572294166756706 Iter. 7: Coupled cluster CC2 energy : -107.2572318801893374 Iter. 8: Coupled cluster CC2 energy : -107.2572304266529244 Iter. 9: Coupled cluster CC2 energy : -107.2572304945556283 Iter. 10: Coupled cluster CC2 energy : -107.2572304269296382 Iter. 11: Coupled cluster CC2 energy : -107.2572304234973473 CC2 energy converged to within 0.10D-07 is -107.257230423497 Final 2-norm of the CC vector function: 6.49135705D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9748603875 Total MP2 energy: -107.2533007721 Total CC2 energy: -107.2572304235 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 72 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2302667087 6.2658758812 2 0.2911898676 7.9236793665 3 0.2976434067 8.0992890973 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.026963714796338 @@ 1 2 -106.966040555855415 @@ 1 3 -106.959587016797713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2322 % Double Excitation Contribution : 7.7678 % ||T1||/||T2|| : 3.4458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.860701 | | 1 1 | 2 2 | 30 | | -0.307092 | | 1 1 | 3 2 | 31 | | -0.216970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.058908 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.063431 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.078738 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.056686 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.063431 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.078738 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.056686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.192075 Printed all double excitations greater than 0.055742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7136 % Double Excitation Contribution : 7.2864 % ||T1||/||T2|| : 3.5671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.603630 | | 2 2 | 2 1 | 58 | | 0.289836 | | 3 3 | 1 1 | 72 | | -0.603630 | | 3 3 | 2 1 | 73 | | -0.289836 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064510 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.066871 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064510 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.066871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.192576 Printed all double excitations greater than 0.053987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6134 % Double Excitation Contribution : 8.3866 % ||T1||/||T2|| : 3.3051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.627085 | | 2 2 | 2 1 | 58 | | 0.241960 | | 3 3 | 1 1 | 72 | | 0.627085 | | 3 3 | 2 1 | 73 | | 0.241960 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064816 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068446 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.066886 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.058815 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.058815 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064816 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.068446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.191430 Printed all double excitations greater than 0.057919 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 72 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2293964554 6.2421950832 2 0.2857413533 7.7754177480 3 0.2896247594 7.8810906059 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.027833968138509 @@ 1 2 -106.971489070245497 @@ 1 3 -106.967605664055682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8718 % Double Excitation Contribution (+/-): 1.1456 % / 1.9826 % ||T1||/||T2|| : 5.5648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.876469 | | 1 1 | 2 2 | 30 | | -0.320189 | | 1 1 | 3 2 | 31 | | -0.220220 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.036479 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.040035 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.036479 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.040035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5399 % Double Excitation Contribution (+/-): 0.9966 % / 1.4635 % ||T1||/||T2|| : 6.2967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.596731 | | 2 2 | 2 1 | 58 | | 0.319151 | | 3 3 | 1 1 | 72 | | 0.596731 | | 3 3 | 2 1 | 73 | | 0.319151 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006848 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007681 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006982 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.008378 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.011011 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.011288 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.011638 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013739 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.014721 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015375 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.015891 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008025 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008229 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008878 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.009231 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.009878 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.010476 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.011251 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.012075 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.013345 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.014204 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.007078 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007481 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006848 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007681 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006982 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008378 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.011011 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.011288 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011638 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.013739 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014721 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.015375 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.015891 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008025 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008229 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.008878 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009231 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009878 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010476 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.011251 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.012075 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.013345 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.014204 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.007078 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007481 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.015731 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.029212 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.016855 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016076 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022745 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.011491 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007797 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008923 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011024 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.028377 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.025223 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.013609 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.026221 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.025367 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015104 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.014535 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.012337 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013986 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.017751 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.019923 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.025223 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.013609 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018452 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.012773 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.009938 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.009537 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.006701 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006337 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007738 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007742 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009555 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.026221 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.025367 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.012773 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.009938 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006317 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015104 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.014535 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.009537 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.006701 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.012337 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013986 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006337 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007738 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.017751 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.019923 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007742 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009555 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.015731 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.029212 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.016855 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016076 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022745 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.011491 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007797 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008923 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011024 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006407 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006991 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006991 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006407 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006991 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.006274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3872 % Double Excitation Contribution (+/-): 0.7637 % / 1.8492 % ||T1||/||T2|| : 6.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.610856 | | 2 2 | 2 1 | 58 | | -0.305213 | | 3 3 | 1 1 | 72 | | 0.610856 | | 3 3 | 2 1 | 73 | | 0.305213 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.006987 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007986 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007237 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.008604 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.011335 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.011370 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.012178 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.014051 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.015380 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.015644 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.016485 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007543 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008126 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.009090 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.009533 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010148 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010789 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.011567 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.012422 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.013708 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.014597 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006810 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007208 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006987 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007986 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007237 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008604 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.011335 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.011370 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012178 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.014051 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.015380 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.015644 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.016485 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007543 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008126 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009090 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009533 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.010148 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010789 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.011567 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.012422 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.013708 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.014597 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006810 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007208 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016736 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.030526 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.017539 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.016539 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.023375 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011474 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007746 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008675 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010607 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.031915 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.013495 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.027995 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.024823 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.029132 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014078 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016791 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.013478 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.013667 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.019151 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.019649 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.013495 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.027995 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.019808 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009326 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013293 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.010104 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007196 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006508 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008598 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008024 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.024823 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.029132 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.009326 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013293 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.014078 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.016791 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.010104 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.013478 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013667 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007196 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006508 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.019151 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.019649 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008598 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008024 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.016736 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.030526 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017539 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016539 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023375 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.011474 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007746 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008675 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.010607 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006567 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007154 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006967 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006567 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006967 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197370 Printed all double excitations greater than 0.006466 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2254820061 6.1356775003 2 0.2971987550 8.0871895101 3 0.3075430197 8.3686712699 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.031748417401730 @@ 2 2 -106.960031668458626 @@ 2 3 -106.949687403807786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2167 % Double Excitation Contribution : 7.7833 % ||T1||/||T2|| : 3.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.859722 | | 1 2 | 2 1 | 32 | | -0.311898 | | 1 2 | 3 1 | 33 | | -0.207589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.075069 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.088185 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.058028 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063257 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.062699 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.076461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192059 Printed all double excitations greater than 0.055797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3272 % Double Excitation Contribution : 7.6728 % ||T1||/||T2|| : 3.4689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.852776 | | 2 1 | 2 2 | 17 | | 0.408285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.062829 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.081791 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.057383 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.060310 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.080271 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.057306 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.055843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.192174 Printed all double excitations greater than 0.055400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5140 % Double Excitation Contribution : 7.4860 % ||T1||/||T2|| : 3.5154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.258627 | | 1 2 | 2 1 | 32 | | 0.814512 | | 1 2 | 3 1 | 33 | | -0.348783 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | -0.061610 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.088916 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063156 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.075085 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.055721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.192368 Printed all double excitations greater than 0.054721 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2248673838 6.1189527769 2 0.2961126418 8.0576348667 3 0.3051183353 8.3026922505 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.032363039697316 @@ 2 2 -106.961117781651055 @@ 2 3 -106.952112088227977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1941 % Double Excitation Contribution (+/-): 0.8857 % / 1.9203 % ||T1||/||T2|| : 5.8855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.875508 | | 1 2 | 2 1 | 32 | | -0.331467 | | 1 2 | 3 1 | 33 | | -0.206029 | | 1 2 | 4 1 | 34 | | 0.202705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | 0.034277 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.044135 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.035710 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.038881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0239 % Double Excitation Contribution (+/-): 1.0417 % / 1.9344 % ||T1||/||T2|| : 5.7097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.866343 | | 2 1 | 2 2 | 17 | | 0.428211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.036414 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041036 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037322 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2556 % Double Excitation Contribution (+/-): 0.8671 % / 1.8774 % ||T1||/||T2|| : 5.9530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.284818 | | 1 2 | 2 1 | 32 | | 0.816945 | | 1 2 | 3 1 | 33 | | -0.357604 | | 1 2 | 4 1 | 34 | | -0.210527 | | 1 2 | 6 1 | 36 | | 0.203074 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.041186 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.033216 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.037472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197236 Printed all double excitations greater than 0.033133 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2254820061 6.1356775003 2 0.2971987550 8.0871895101 3 0.3075430197 8.3686712699 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.031748417401730 @@ 3 2 -106.960031668458626 @@ 3 3 -106.949687403807786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2167 % Double Excitation Contribution : 7.7833 % ||T1||/||T2|| : 3.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.859722 | | 1 3 | 2 1 | 38 | | -0.311898 | | 1 3 | 3 1 | 39 | | -0.207589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.062699 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.076461 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.075069 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.088185 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.058028 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192059 Printed all double excitations greater than 0.055797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3272 % Double Excitation Contribution : 7.6728 % ||T1||/||T2|| : 3.4689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.852776 | | 3 1 | 2 2 | 17 | | 0.408285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.060310 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.080271 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.057306 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.062829 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.081791 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.057383 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.055843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.192174 Printed all double excitations greater than 0.055400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5140 % Double Excitation Contribution : 7.4860 % ||T1||/||T2|| : 3.5154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.258627 | | 1 3 | 2 1 | 38 | | 0.814512 | | 1 3 | 3 1 | 39 | | -0.348783 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.075085 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.055721 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | -0.061610 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.088916 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.192368 Printed all double excitations greater than 0.054721 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2248673838 6.1189527769 2 0.2961126418 8.0576348667 3 0.3051183353 8.3026922505 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.032363039697316 @@ 3 2 -106.961117781651055 @@ 3 3 -106.952112088227977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1941 % Double Excitation Contribution (+/-): 0.8857 % / 1.9203 % ||T1||/||T2|| : 5.8855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.875508 | | 1 3 | 2 1 | 38 | | -0.331467 | | 1 3 | 3 1 | 39 | | -0.206029 | | 1 3 | 4 1 | 40 | | 0.202705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.038881 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | 0.034277 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.044135 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.035710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0239 % Double Excitation Contribution (+/-): 1.0417 % / 1.9344 % ||T1||/||T2|| : 5.7097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.866343 | | 3 1 | 2 2 | 17 | | 0.428211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040681 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.036414 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041036 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.037322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2556 % Double Excitation Contribution (+/-): 0.8671 % / 1.8774 % ||T1||/||T2|| : 5.9530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.284818 | | 1 3 | 2 1 | 38 | | 0.816945 | | 1 3 | 3 1 | 39 | | -0.357604 | | 1 3 | 4 1 | 40 | | -0.210527 | | 1 3 | 6 1 | 42 | | 0.203074 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.037472 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.041186 | | 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197236 Printed all double excitations greater than 0.033133 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2911896126 7.9236724276 2 0.2924526688 7.9580419333 3 0.3676309762 10.0037477406 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.966040810852817 @@ 4 2 -106.964777754719421 @@ 4 3 -106.889599447305415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3341 % Double Excitation Contribution : 7.6659 % ||T1||/||T2|| : 3.4706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.602433 | | 2 3 | 2 1 | 29 | | 0.289265 | | 3 2 | 1 1 | 13 | | 0.602351 | | 3 2 | 2 1 | 14 | | 0.289224 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.056243 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.063375 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.063383 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.056250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.192181 Printed all double excitations greater than 0.055375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5915 % Double Excitation Contribution : 7.4085 % ||T1||/||T2|| : 3.5353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.604873 | | 2 3 | 2 1 | 29 | | -0.286598 | | 3 2 | 1 1 | 13 | | 0.604969 | | 3 2 | 2 1 | 14 | | 0.286642 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.056371 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.063154 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.063143 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.056361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.192449 Printed all double excitations greater than 0.054437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1828 % Double Excitation Contribution : 7.8172 % ||T1||/||T2|| : 3.4340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.296865 | | 2 3 | 2 1 | 29 | | 0.591142 | | 3 2 | 1 1 | 13 | | -0.297001 | | 3 2 | 2 1 | 14 | | 0.591410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.059545 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.059515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.192024 Printed all double excitations greater than 0.055918 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2896270530 7.8811530169 2 0.2921416965 7.9495799475 3 0.3666266329 9.9764181701 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.967603370492540 @@ 4 2 -106.965088726985442 @@ 4 3 -106.890603790573749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3871 % Double Excitation Contribution (+/-): 0.7636 % / 1.8492 % ||T1||/||T2|| : 6.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.610933 | | 2 3 | 2 1 | 29 | | 0.305218 | | 3 2 | 1 1 | 13 | | 0.610814 | | 3 2 | 2 1 | 14 | | 0.305157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006565 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006567 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006965 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007152 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007154 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006967 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016091 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022905 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014990 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013159 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009264 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008031 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009994 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011368 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012175 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014048 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015376 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015643 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016484 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009091 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009534 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010148 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010790 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.011567 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.012422 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013708 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.014596 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013495 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021006 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024817 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028018 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014076 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016013 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.013479 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014118 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.019151 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.020122 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007541 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008124 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006809 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007207 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009480 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009323 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.011600 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008580 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007194 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007148 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008596 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008634 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006989 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007988 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007239 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008604 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.011336 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.006987 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007986 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007237 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008603 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.011334 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016942 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023724 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.031626 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018310 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010324 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011370 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.012178 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014051 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015380 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.015646 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.016487 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009093 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009536 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.010150 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.010792 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.011569 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.012424 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023728 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031632 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018314 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016094 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022909 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007543 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008126 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010326 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013163 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.009267 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008033 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.009995 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.013711 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.014599 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014993 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006810 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007208 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021010 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028024 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.016016 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.014121 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.020126 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016945 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.013498 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009482 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.011604 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008583 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007149 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008635 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.024822 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.009326 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014079 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.013481 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007196 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.019155 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.008598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197370 Printed all double excitations greater than 0.006466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2523 % Double Excitation Contribution (+/-): 0.7944 % / 1.9533 % ||T1||/||T2|| : 5.9493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.619220 | | 2 3 | 2 1 | 29 | | -0.294601 | | 3 2 | 1 1 | 13 | | 0.619349 | | 3 2 | 2 1 | 14 | | 0.294660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006667 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006666 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007078 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007078 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007077 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007077 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016385 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023310 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015624 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013185 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009286 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.007841 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009699 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011589 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012398 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014307 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015667 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015918 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016764 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009255 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009702 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010310 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010965 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.011770 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.012638 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013932 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.014835 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.014183 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021681 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.025827 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028642 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014583 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016292 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.013868 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014242 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.019582 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.020373 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007348 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007896 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006990 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009795 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009457 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.011359 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008561 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007274 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.006764 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008438 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008230 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.007101 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.008119 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007355 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.008739 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.011518 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.007103 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008121 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007357 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008741 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.011520 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.019595 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.025166 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032516 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018815 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008933 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011398 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011586 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.012396 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014304 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.015663 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.015915 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.016760 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009253 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.009700 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010308 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010963 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.011768 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.012636 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.025161 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.032509 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018811 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.016382 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023305 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007346 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007894 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008932 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.011396 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013182 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009284 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.007840 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009698 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.013929 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.014832 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015622 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006989 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021677 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.028636 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.016288 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.014239 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.020370 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.019593 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014180 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009793 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011357 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008559 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006763 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008229 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.025821 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009455 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014580 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.013865 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007273 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.019579 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.006630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1231 % Double Excitation Contribution (+/-): 0.8927 % / 1.9843 % ||T1||/||T2|| : 5.8103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.317049 | | 2 3 | 2 1 | 29 | | 0.597987 | | 3 2 | 1 1 | 13 | | -0.317193 | | 3 2 | 2 1 | 14 | | 0.598267 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006980 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006976 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008546 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.013251 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009018 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.029863 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.018088 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015988 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021762 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006869 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.008898 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.009653 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008528 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008866 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006893 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007386 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.007320 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007855 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025145 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013107 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.016045 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016957 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009639 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.008269 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007458 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010734 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011793 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.010591 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.011797 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.012986 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.014172 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.015218 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.016370 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.008448 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.008857 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.010323 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.011046 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.010880 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.011696 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.013678 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.014564 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016221 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019428 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.023874 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.026328 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.011281 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.016224 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.013555 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014144 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.018080 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019065 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010269 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014997 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019096 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.009826 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007674 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007069 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008359 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.011005 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018084 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021839 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006865 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.008895 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.009649 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008525 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008864 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006890 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007383 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014989 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019088 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.009823 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008542 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.013244 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.010585 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.011791 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.012979 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.014164 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.015210 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.016361 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.008444 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.008852 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.010318 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.011041 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018081 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021829 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.029846 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.018077 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015981 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021753 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.007316 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007851 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.009012 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007671 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007066 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008356 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.011000 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.010876 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.011691 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.013673 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.014559 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013099 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016950 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.008266 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.007455 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.011787 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.010262 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025136 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016218 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019420 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.026313 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.016214 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014138 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019058 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.016038 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.023860 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.009636 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.011274 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.013549 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.010728 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.018073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.006785 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2572304234973473 Iter. 1: Coupled cluster CCSD energy : -107.2465052942580854 Iter. 2: Coupled cluster CCSD energy : -107.2494839163392299 Iter. 3: Coupled cluster CCSD energy : -107.2510370086083356 Iter. 4: Coupled cluster CCSD energy : -107.2508944167904303 Iter. 5: Coupled cluster CCSD energy : -107.2508527988862141 Iter. 6: Coupled cluster CCSD energy : -107.2508431966248139 Iter. 7: Coupled cluster CCSD energy : -107.2508351730329821 Iter. 8: Coupled cluster CCSD energy : -107.2508311021207845 Iter. 9: Coupled cluster CCSD energy : -107.2508314793975046 Iter. 10: Coupled cluster CCSD energy : -107.2508315078640493 Iter. 11: Coupled cluster CCSD energy : -107.2508315710650635 Iter. 12: Coupled cluster CCSD energy : -107.2508315803507770 CCSD energy converged to within 0.10D-07 is -107.250831580351 Final 2-norm of the CC vector function: 1.19717046D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9748603875 Total RSTAR energy: -107.2572304235 Total CCSD energy: -107.2508315804 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2702671361 7.3543428791 2 0.3206471816 8.7252536554 3 0.3371431931 9.1741329611 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.980564444275558 @@ 1 2 -106.930184398714147 @@ 1 3 -106.913688387255419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3983 % Double Excitation Contribution : 4.6017 % ||T1||/||T2|| : 4.5531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.851428 | | 1 1 | 2 2 | 30 | | -0.348114 | | 1 1 | 3 2 | 31 | | -0.220372 | | 1 1 | 4 2 | 32 | | 0.212232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.044140 | | 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | 0.045064 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.050705 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.046044 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.050705 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.046044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195344 Printed all double excitations greater than 0.042903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3229 % Double Excitation Contribution : 4.6771 % ||T1||/||T2|| : 4.5145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.579896 | | 2 2 | 2 1 | 58 | | 0.335722 | | 3 3 | 1 1 | 72 | | -0.579896 | | 3 3 | 2 1 | 73 | | -0.335722 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.048772 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.048772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.195267 Printed all double excitations greater than 0.043253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1680 % Double Excitation Contribution : 4.8320 % ||T1||/||T2|| : 4.4380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.629578 | | 2 2 | 2 1 | 58 | | 0.253566 | | 3 3 | 1 1 | 72 | | 0.629578 | | 3 3 | 2 1 | 73 | | 0.253566 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.049417 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.044774 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.049417 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.044774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195108 Printed all double excitations greater than 0.043963 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2682040271 7.2982028285 2 0.3110708906 8.4646695203 3 0.3171886430 8.6311420309 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.982627553234025 @@ 1 2 -106.939760689763247 @@ 1 3 -106.933642937380696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3643 % Double Excitation Contribution (+/-): 0.4848 % / 1.1508 % ||T1||/||T2|| : 7.7548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.853141 | | 1 1 | 2 2 | 30 | | -0.359645 | | 1 1 | 3 2 | 31 | | -0.220904 | | 1 1 | 4 2 | 32 | | 0.232232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.006305 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.006266 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.010868 | | 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | -0.005171 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.009136 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | 0.006634 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | 0.007508 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006295 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009600 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.008964 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.012720 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | 0.005324 | | 1 1 1 1 | 1 16 2 1 | 29 16 | (-) 422 | 0.008309 | | 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | -0.006379 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.011575 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.016490 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021300 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.013379 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.016005 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.008781 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.017512 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.022474 | | 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.006778 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.005671 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.006439 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008908 | | 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.005744 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.006465 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.007394 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.009300 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.006069 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.006673 | | 1 1 1 1 | 15 4 2 2 | 43 32 | (-) 935 | 0.005936 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | -0.010180 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.010018 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.011978 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | -0.015087 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.018119 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.021270 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.025490 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.014233 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.017011 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.014724 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.017839 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.005211 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.007174 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018930 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.023120 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005594 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006316 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.005319 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007526 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.008389 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.010823 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.005312 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.006979 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.005945 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.007445 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.007958 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.009855 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.005148 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.005206 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.006086 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.005521 | | 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | 0.005350 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.005335 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.006730 | | 2 1 2 1 | 7 4 1 2 | 63 32 | (-) 1985 | -0.005271 | | 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005939 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | -0.010180 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.010018 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.011978 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | -0.015087 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.018119 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.021270 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.025490 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.014233 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.017011 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.014724 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.017839 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.005211 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.007174 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018930 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.023120 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005594 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006316 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.005319 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007526 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.008389 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.010823 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.005312 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.006979 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.005945 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.007445 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.007958 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.009855 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.005148 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.005206 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.006086 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.005521 | | 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | 0.005350 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.005335 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.006730 | | 3 1 3 1 | 7 4 1 2 | 78 32 | (-) 3035 | -0.005271 | | 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005939 | | 1 2 2 1 | 1 10 1 1 | 31 10 | (-) 4216 | 0.005165 | | 1 3 3 1 | 1 10 1 1 | 37 10 | (-) 6497 | 0.005165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.005116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6357 % Double Excitation Contribution (+/-): 0.4914 % / 0.8729 % ||T1||/||T2|| : 8.5027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.555485 | | 2 2 | 2 1 | 58 | | 0.362980 | | 3 3 | 1 1 | 72 | | 0.555485 | | 3 3 | 2 1 | 73 | | 0.362980 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005869 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005566 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005472 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008759 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005469 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.005924 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.006544 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.007516 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.008341 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.009482 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.010492 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.006740 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.007310 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.005737 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.006530 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006304 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007233 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.004827 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005257 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007434 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008807 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.005164 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008947 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010582 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006364 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007309 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005869 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005566 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005472 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008759 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005469 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.005924 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.006544 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.007516 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.008341 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.009482 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.010492 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006740 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007310 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.005737 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.006530 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.006304 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007233 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.004827 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005257 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007434 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008807 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.005164 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008947 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010582 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006364 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007309 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.008097 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018181 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011380 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013670 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.005175 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019593 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.009141 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.006225 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.009079 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011822 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005651 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.013758 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.014457 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.006463 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.016219 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.014426 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.010067 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008859 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.009032 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.010345 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012560 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014887 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.014457 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.006463 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.013670 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.011614 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.007192 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008710 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.004914 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006690 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006948 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007563 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.008796 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.016219 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.014426 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.011614 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.007192 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008404 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.010067 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.008859 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.008710 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.004914 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.005020 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.009032 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010345 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006690 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006948 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012560 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014887 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007563 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008796 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.008097 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018181 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.011380 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013670 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.005175 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019593 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009141 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.006225 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.009079 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011822 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005651 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006488 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007042 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007042 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006488 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007042 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.004672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5404 % Double Excitation Contribution (+/-): 0.3288 % / 1.1309 % ||T1||/||T2|| : 8.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.576343 | | 2 2 | 2 1 | 58 | | -0.351708 | | 3 3 | 1 1 | 72 | | 0.576343 | | 3 3 | 2 1 | 73 | | 0.351708 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006290 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005953 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005542 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009220 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005473 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.005893 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006860 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.007602 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.008959 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.009493 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.011041 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006116 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007329 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.005808 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006845 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006443 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007577 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005230 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007607 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.009193 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.005046 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009131 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.011031 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005970 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007169 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006290 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005953 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005542 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009220 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005473 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.005893 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.006860 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.007602 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.008959 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.009493 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011041 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006116 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007329 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.005808 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.006845 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.006443 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007577 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005230 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007607 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009193 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.005046 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009131 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011031 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005970 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007169 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.008821 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.019385 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.012066 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.014309 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.005437 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.020456 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009328 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.006278 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008981 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011577 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.005009 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.016404 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.006111 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.017039 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.013297 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.019399 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.008006 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.012165 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009020 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011349 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.012867 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.015807 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.006111 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.017039 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.015416 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006324 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013049 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.009750 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.005956 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007719 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007046 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008925 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.013297 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.019399 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006324 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013049 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.008854 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (-) 2834 | -0.004983 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.008006 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.012165 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009750 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (-) 2761 | -0.004983 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.005364 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.009020 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.011349 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005956 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007719 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012867 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015807 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007046 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008925 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.008821 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.019385 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012066 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.014309 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.005437 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020456 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009328 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.006278 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008981 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011577 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005009 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006748 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007312 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007201 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006748 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007201 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.004833 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2585374373 7.0351615396 2 0.3340300557 9.0894201828 3 0.3395104669 9.2385497587 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.992294143031557 @@ 2 2 -106.916801524668841 @@ 2 3 -106.911321113428215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1803 % Double Excitation Contribution : 4.8197 % ||T1||/||T2|| : 4.4439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.853943 | | 1 2 | 2 1 | 32 | | -0.345439 | | 1 2 | 3 1 | 33 | | -0.210466 | | 1 2 | 4 1 | 34 | | 0.216700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.046623 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.064497 | | 2 1 1 1 | 4 14 2 2 | 19 42 | 2643 | -0.045041 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.060365 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.050653 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.045699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195121 Printed all double excitations greater than 0.043908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4320 % Double Excitation Contribution : 4.5680 % ||T1||/||T2|| : 4.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.813465 | | 2 1 | 2 2 | 17 | | 0.481451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.050578 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.044971 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.048996 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.044471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.195379 Printed all double excitations greater than 0.042746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3507 % Double Excitation Contribution : 4.6493 % ||T1||/||T2|| : 4.5287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.287224 | | 1 2 | 2 1 | 32 | | 0.783671 | | 1 2 | 3 1 | 33 | | -0.398423 | | 1 2 | 6 1 | 36 | | 0.214121 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.061473 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058299 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.047374 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.044741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.195295 Printed all double excitations greater than 0.043124 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558185367 6.9611764897 2 0.3316483837 9.0246115909 3 0.3357978702 9.1375248633 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.995013043668280 @@ 2 2 -106.919183196670176 @@ 2 3 -106.915033710136598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4253 % Double Excitation Contribution (+/-): 0.3926 % / 1.1821 % ||T1||/||T2|| : 7.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.853236 | | 1 2 | 2 1 | 32 | | -0.370144 | | 1 2 | 3 1 | 33 | | -0.203298 | | 1 2 | 4 1 | 34 | | 0.241701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.031458 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.029945 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.025450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4487 % Double Excitation Contribution (+/-): 0.4323 % / 1.1190 % ||T1||/||T2|| : 7.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.812908 | | 2 1 | 2 2 | 17 | | 0.501676 | | 2 1 | 3 2 | 18 | | 0.201967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.009746 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.009744 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005390 | | 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005988 | | 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006137 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.006148 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009341 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.006006 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008274 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.010225 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011951 | | 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | 0.008097 | | 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006287 | | 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.006008 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010262 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | -0.008554 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.016168 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.019068 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.024600 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.011329 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.015003 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.013281 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.016204 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | 0.005691 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.007340 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.018593 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.022307 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005330 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005862 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009886 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.011385 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.014433 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.016679 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.020855 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.024558 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.012756 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.015027 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.013207 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.016078 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.005461 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.007189 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.018477 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.022238 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005233 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005863 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.009021 | | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.012722 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | -0.007618 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.009513 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.009711 | | 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.013209 | | 2 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.005188 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010008 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | -0.009414 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.014416 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.006273 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.010449 | | 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | 0.008773 | | 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | -0.007067 | | 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005990 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.011530 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.016062 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.019811 | | 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | -0.013150 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.014348 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.009619 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.016873 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.020563 | | 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | -0.006295 | | 1 1 2 1 | 8 22 1 1 | 38 22 | (-) 1382 | -0.005514 | | 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | 0.005383 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | 0.006209 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | -0.007120 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | -0.008899 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.010825 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | 0.010419 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.012630 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | -0.005943 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | 0.007001 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009218 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.010770 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.012106 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.014554 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.008878 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.010337 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | -0.008884 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | 0.010604 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | 0.010291 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | -0.012627 | | 1 1 2 1 | 19 24 1 1 | 49 24 | (-) 1521 | 0.005415 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.007052 | | 4 1 3 1 | 6 24 1 1 | 64 24 | (-) 1536 | 0.005803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.004982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4755 % Double Excitation Contribution (+/-): 0.3773 % / 1.1472 % ||T1||/||T2|| : 8.0370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.328571 | | 1 2 | 2 1 | 32 | | 0.766330 | | 1 2 | 3 1 | 33 | | -0.406084 | | 1 2 | 4 1 | 34 | | -0.216764 | | 1 2 | 6 1 | 36 | | 0.243680 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.028037 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.028131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024694 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2585374373 7.0351615396 2 0.3340300557 9.0894201828 3 0.3395104669 9.2385497587 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.992294143031557 @@ 3 2 -106.916801524668841 @@ 3 3 -106.911321113428215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1803 % Double Excitation Contribution : 4.8197 % ||T1||/||T2|| : 4.4439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.853943 | | 1 3 | 2 1 | 38 | | -0.345439 | | 1 3 | 3 1 | 39 | | -0.210466 | | 1 3 | 4 1 | 40 | | 0.216700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.050653 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.045699 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.046623 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.064497 | | 1 1 3 1 | 2 22 1 2 | 38 50 | 3174 | -0.045041 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.060365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195121 Printed all double excitations greater than 0.043908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4320 % Double Excitation Contribution : 4.5680 % ||T1||/||T2|| : 4.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.813465 | | 3 1 | 2 2 | 17 | | 0.481451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.048996 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.044471 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.050578 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.044971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.195379 Printed all double excitations greater than 0.042746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3507 % Double Excitation Contribution : 4.6493 % ||T1||/||T2|| : 4.5287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.287224 | | 1 3 | 2 1 | 38 | | 0.783671 | | 1 3 | 3 1 | 39 | | -0.398423 | | 1 3 | 6 1 | 42 | | 0.214121 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.047374 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.044741 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.061473 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.195295 Printed all double excitations greater than 0.043124 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558185367 6.9611764897 2 0.3316483837 9.0246115909 3 0.3357978702 9.1375248633 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.995013043668280 @@ 3 2 -106.919183196670176 @@ 3 3 -106.915033710136598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4253 % Double Excitation Contribution (+/-): 0.3926 % / 1.1821 % ||T1||/||T2|| : 7.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.853236 | | 1 3 | 2 1 | 38 | | -0.370144 | | 1 3 | 3 1 | 39 | | -0.203298 | | 1 3 | 4 1 | 40 | | 0.241701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.025450 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.031458 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.029945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4487 % Double Excitation Contribution (+/-): 0.4323 % / 1.1190 % ||T1||/||T2|| : 7.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.812908 | | 3 1 | 2 2 | 17 | | 0.501676 | | 3 1 | 3 2 | 18 | | 0.201967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.009744 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.009746 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005390 | | 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005990 | | 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006137 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.006148 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009341 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.006006 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008274 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.010225 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011951 | | 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | 0.008097 | | 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006287 | | 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.006008 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.011385 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.016679 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.024558 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.015027 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.016078 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.007189 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.022238 | | 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005863 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010262 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.008554 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.016168 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.019068 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.024600 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.011329 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.015003 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.013281 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.016204 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.005691 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.007340 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.018593 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.022307 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005330 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005862 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.009021 | | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.012722 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | -0.007618 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.009513 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.009711 | | 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.013209 | | 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.007001 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010770 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.014554 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.010337 | | 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.010604 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.012627 | | 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | 0.008773 | | 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | -0.007067 | | 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005988 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.011530 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.016062 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.019811 | | 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | -0.013150 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.014348 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.009619 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.016873 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.020563 | | 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | -0.006295 | | 1 1 3 1 | 2 22 1 1 | 38 22 | (-) 1382 | -0.005514 | | 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | 0.005383 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | 0.006209 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | -0.007120 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.007052 | | 1 1 3 1 | 4 23 1 1 | 40 23 | (-) 1448 | 0.005188 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010008 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | -0.009414 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.014416 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.006273 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.010449 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | -0.008899 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | 0.010825 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | 0.010419 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | -0.012630 | | 1 1 3 1 | 13 24 1 1 | 49 24 | (-) 1521 | 0.005803 | | 1 1 3 1 | 28 24 1 1 | 64 24 | (-) 1536 | 0.005415 | | 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | 0.005943 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009218 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.012106 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.008878 | | 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | 0.008884 | | 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | -0.010291 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009886 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | 0.014433 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.020855 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.012756 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.013207 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | -0.005461 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.018477 | | 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.004982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4755 % Double Excitation Contribution (+/-): 0.3773 % / 1.1472 % ||T1||/||T2|| : 8.0370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.328571 | | 1 3 | 2 1 | 38 | | 0.766330 | | 1 3 | 3 1 | 39 | | -0.406084 | | 1 3 | 4 1 | 40 | | -0.216764 | | 1 3 | 6 1 | 42 | | 0.243680 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.028037 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.028131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024694 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3206463211 8.7252302392 2 0.3219716542 8.7612943879 3 0.4021463254 10.9429581683 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.930185259240801 @@ 4 2 -106.928859926123323 @@ 4 3 -106.848685254979685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1421 % Double Excitation Contribution : 4.8579 % ||T1||/||T2|| : 4.4255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.579343 | | 2 3 | 2 1 | 29 | | 0.335403 | | 3 2 | 1 1 | 13 | | 0.579341 | | 3 2 | 2 1 | 14 | | 0.335402 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.044173 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.044173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.195082 Printed all double excitations greater than 0.044081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3862 % Double Excitation Contribution : 4.6138 % ||T1||/||T2|| : 4.5469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.581371 | | 2 3 | 2 1 | 29 | | -0.334031 | | 3 2 | 1 1 | 13 | | 0.581367 | | 3 2 | 2 1 | 14 | | 0.334029 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.043485 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.043485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2737 % Double Excitation Contribution : 4.7263 % ||T1||/||T2|| : 4.4898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.361367 | | 2 3 | 2 1 | 29 | | 0.562816 | | 3 2 | 1 1 | 13 | | -0.361458 | | 3 2 | 2 1 | 14 | | 0.562959 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | -0.013199 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | -0.013196 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.009036 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.009138 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014288 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014164 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.009136 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014160 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.009034 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014284 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.017432 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.027173 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.011547 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.042070 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028375 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.029131 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.010116 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.039366 | | 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.009187 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.011310 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.011115 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | -0.009959 | | 4 1 1 1 | 3 5 2 2 | 9 33 | 5449 | 0.009474 | | 4 1 1 1 | 5 5 2 2 | 11 33 | 5451 | -0.009535 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.012622 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.012946 | | 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | -0.009213 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.012569 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.013380 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.012258 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.022405 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.011318 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.012912 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.021197 | | 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | -0.013578 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.016526 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.022181 | | 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | 0.012949 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015556 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.017440 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.022294 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.014122 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.027574 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.033987 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.023591 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.023016 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.030087 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.010963 | | 3 1 2 1 | 8 5 1 2 | 20 33 | 5460 | 0.008859 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | -0.009387 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.011927 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.011930 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.013464 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.016369 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.027724 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.015483 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012145 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.011843 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017995 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.017828 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.031844 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.012618 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.012943 | | 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.009210 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.012566 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.016364 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.027716 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.015479 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.017427 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.027166 | | 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | -0.013575 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.016521 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.022175 | | 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | 0.012946 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.015552 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.017822 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.031837 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.042060 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028368 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.029124 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.010114 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.039356 | | 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.009185 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.011308 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.011113 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | -0.009957 | | 4 2 1 2 | 6 8 2 1 | 12 64 | 6754 | 0.009472 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.013376 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.011544 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012142 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.011840 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017990 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.017435 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.022288 | | 3 2 2 2 | 2 8 1 1 | 14 64 | 6756 | -0.009533 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.012255 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.022400 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.011315 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.012909 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.021192 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.013461 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.014118 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.027567 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.033978 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.023585 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.023010 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.030080 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.010961 | | 2 2 3 2 | 8 7 1 1 | 35 63 | 6735 | 0.008856 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | -0.009384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.008696 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3171861744 8.6310748587 2 0.3214799306 8.7479139087 3 0.4006547786 10.9023711159 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.933645405912984 @@ 4 2 -106.929351649700891 @@ 4 3 -106.850176801755708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5403 % Double Excitation Contribution (+/-): 0.3288 % / 1.1309 % ||T1||/||T2|| : 8.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.576337 | | 2 3 | 2 1 | 29 | | 0.351713 | | 3 2 | 1 1 | 13 | | 0.576339 | | 3 2 | 2 1 | 14 | | 0.351713 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006749 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006749 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007202 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007313 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007313 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007202 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014478 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.005384 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020510 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007278 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012459 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.008708 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009264 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011712 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.004918 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.004938 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.005892 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.006859 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007601 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008958 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.009493 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011041 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005809 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006846 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006444 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007578 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007608 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009193 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009131 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011031 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.006111 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.011567 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013298 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017322 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.008007 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.010725 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009019 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.011179 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012867 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015752 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006116 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007329 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005230 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.005047 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005970 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007170 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006931 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006325 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009918 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.007319 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005956 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007437 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007047 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008791 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006290 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005953 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005542 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009220 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006290 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005953 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005542 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009220 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009126 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.014294 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021459 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.013506 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005473 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008487 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.005892 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.006859 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.007601 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008958 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009493 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011041 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005809 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.006846 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006444 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007577 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007608 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009193 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.014294 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021459 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.013506 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014478 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.005384 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020510 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006116 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.007329 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005230 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008487 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.012459 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.008708 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009264 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011712 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.004918 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.004938 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009131 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011031 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007278 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005473 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.005047 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005970 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007170 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.011567 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017321 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.010725 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011179 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015752 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009126 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.006110 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006931 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.009918 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.007319 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007437 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008791 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013298 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006325 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.008007 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009019 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005956 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012867 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.004833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4612 % Double Excitation Contribution (+/-): 0.3422 % / 1.1966 % ||T1||/||T2|| : 7.9991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.589369 | | 2 3 | 2 1 | 29 | | -0.340457 | | 3 2 | 1 1 | 13 | | 0.589370 | | 3 2 | 2 1 | 14 | | 0.340458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006926 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006925 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007401 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007401 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007401 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007401 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014896 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.005530 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021046 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007572 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012709 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.008852 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009117 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011416 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005272 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006010 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.006992 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007741 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.009147 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.009669 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011244 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005929 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006981 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006545 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007716 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007773 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009387 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009298 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011241 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.006547 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.011980 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014027 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017825 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.008434 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.010998 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009458 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.011379 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013378 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016032 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.005892 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007059 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005042 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005735 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006896 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006989 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006451 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009737 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.007263 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006123 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007169 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007021 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008368 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006438 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006096 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005661 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009420 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006438 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006096 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005661 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009420 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010935 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.015570 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022377 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.014090 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005280 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007054 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009640 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006010 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006992 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.007741 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.009147 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009669 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.011244 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.005929 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006981 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006545 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007716 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007773 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009387 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015570 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022377 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.014090 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014896 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.005530 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.021046 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.005892 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007059 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005042 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007054 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.009640 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012709 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008851 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.009117 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011416 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.005272 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009298 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011241 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.007572 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005280 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005735 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006896 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011980 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017825 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.010998 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011379 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.016032 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.010935 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.006547 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.006989 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009737 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007263 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.007169 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008368 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014027 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006451 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008434 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.009458 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.006123 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013378 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.004962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4452 % Double Excitation Contribution (+/-): 0.3800 % / 1.1748 % ||T1||/||T2|| : 7.9573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.385977 | | 2 3 | 2 1 | 29 | | 0.556930 | | 3 2 | 1 1 | 13 | | -0.385947 | | 3 2 | 2 1 | 14 | | 0.556881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006520 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006520 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006961 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007075 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007076 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006961 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009425 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014476 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.020568 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013122 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.014242 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.004994 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019454 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005506 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.005745 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.006673 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006058 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006905 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.005615 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.006669 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.005853 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007132 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013556 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008705 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.010991 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.012131 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.007271 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.006803 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.005792 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007060 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009400 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011304 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.005541 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.006775 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006987 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008213 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.009227 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011041 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.005372 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.006438 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006573 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007730 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007081 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008655 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009148 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.011077 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009071 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010396 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.013191 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.016530 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006081 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010599 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008926 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.011179 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012002 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014855 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006357 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006357 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.006126 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010465 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.014933 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.008878 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006017 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005837 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005343 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008907 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010407 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013144 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.005746 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.006673 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.006058 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006906 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.005615 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.006670 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010466 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.014934 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.008879 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009425 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.014477 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.005541 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.006776 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.006987 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008214 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009228 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011042 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.005372 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.006438 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006574 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007731 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010408 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013145 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.020570 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013123 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.014243 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.004994 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019456 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005507 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.005853 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007133 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006018 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005838 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005344 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008908 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007081 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008656 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009149 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.011078 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008705 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012132 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.006803 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.007061 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.011305 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.006127 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013558 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009072 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010397 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.016532 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010600 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.011180 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014856 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.010992 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.013192 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.007272 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006082 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.005793 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008926 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.009400 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.004988 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2508315803507770 Iter. 1: Coupled cluster CC3 energy : -107.2597354543688226 Iter. 2: Coupled cluster CC3 energy : -107.2591664709320156 Iter. 3: Coupled cluster CC3 energy : -107.2592705005798592 Iter. 4: Coupled cluster CC3 energy : -107.2593335493475024 Iter. 5: Coupled cluster CC3 energy : -107.2593399749366228 Iter. 6: Coupled cluster CC3 energy : -107.2593341695668840 Iter. 7: Coupled cluster CC3 energy : -107.2593346384945221 Iter. 8: Coupled cluster CC3 energy : -107.2593351867368057 Iter. 9: Coupled cluster CC3 energy : -107.2593350308802940 Iter. 10: Coupled cluster CC3 energy : -107.2593350864152200 Iter. 11: Coupled cluster CC3 energy : -107.2593350904945737 CC3 energy converged to within 0.10D-07 is -107.259335090495 Final 2-norm of the CC vector function: 8.43196550D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9748603875 Total RSTAR energy: -107.2508315804 Total CC3 energy: -107.2593350905 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.337143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2662270912 7.2444076668 2 0.3202618301 8.7147677065 3 0.3338852553 9.0854799636 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.993107999254505 @@ 1 2 -106.939073260400022 @@ 1 3 -106.925449835207999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0912 % Double Excitation Contribution : 8.9088 % ||T1||/||T2|| : 3.1976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.833424 | | 1 1 | 2 2 | 30 | | -0.333641 | | 1 1 | 3 2 | 31 | | -0.223305 | | 1 1 | 4 2 | 32 | | 0.204722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.061528 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.068659 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.085417 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.068659 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.085417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.190883 Printed all double excitations greater than 0.059695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2284 % Double Excitation Contribution : 7.7716 % ||T1||/||T2|| : 3.4449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.569095 | | 2 2 | 2 1 | 58 | | 0.332308 | | 3 3 | 1 1 | 72 | | -0.569095 | | 3 3 | 2 1 | 73 | | -0.332308 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065070 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068288 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065070 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.068288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.192071 Printed all double excitations greater than 0.055755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8769 % Double Excitation Contribution : 9.1231 % ||T1||/||T2|| : 3.1561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.611208 | | 2 2 | 2 1 | 58 | | 0.262699 | | 3 3 | 1 1 | 72 | | 0.611208 | | 3 3 | 2 1 | 73 | | 0.262699 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.066475 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.070914 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.067173 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.061932 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.061932 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.066475 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190659 Printed all double excitations greater than 0.060409 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= 0.333885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266238 7.244709 2 0.320267 8.714913 3 0.333897 9.085795 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.925438245719036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1035 % Double Excitation Contribution : 8.8965 % ||T1||/||T2|| : 3.2001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.833490 | | 1 1 | 2 2 | 30 | | -0.333655 | | 1 1 | 3 2 | 31 | | -0.223317 | | 1 1 | 4 2 | 32 | | 0.204721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.061488 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.068578 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.085339 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.068578 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.085339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.190896 Printed all double excitations greater than 0.059654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2359 % Double Excitation Contribution : 7.7641 % ||T1||/||T2|| : 3.4467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.569144 | | 2 2 | 2 1 | 58 | | 0.332283 | | 3 3 | 1 1 | 72 | | -0.569144 | | 3 3 | 2 1 | 73 | | -0.332283 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065015 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068254 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065015 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.068254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.192079 Printed all double excitations greater than 0.055728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8890 % Double Excitation Contribution : 9.1110 % ||T1||/||T2|| : 3.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.611246 | | 2 2 | 2 1 | 58 | | 0.262724 | | 3 3 | 1 1 | 72 | | 0.611246 | | 3 3 | 2 1 | 73 | | 0.262724 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.066416 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.070864 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.067089 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.061879 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.061879 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.066416 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190671 Printed all double excitations greater than 0.060369 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= 0.320267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266268 7.245530 2 0.320269 8.714951 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.939066517129731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1552 % Double Excitation Contribution : 8.8448 % ||T1||/||T2|| : 3.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.833733 | | 1 1 | 2 2 | 30 | | -0.333749 | | 1 1 | 3 2 | 31 | | -0.223362 | | 1 1 | 4 2 | 32 | | 0.204776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.061348 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.068191 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.084973 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.068191 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.084973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.190950 Printed all double excitations greater than 0.059481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2658 % Double Excitation Contribution : 7.7342 % ||T1||/||T2|| : 3.4539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.569289 | | 2 2 | 2 1 | 58 | | 0.332259 | | 3 3 | 1 1 | 72 | | -0.569289 | | 3 3 | 2 1 | 73 | | -0.332259 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064791 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068088 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064791 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.068088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.192110 Printed all double excitations greater than 0.055621 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266416 7.249546 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266416 7.249553 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 -106.992918896737478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3467 % Double Excitation Contribution : 8.6533 % ||T1||/||T2|| : 3.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.834486 | | 1 1 | 2 2 | 30 | | -0.334396 | | 1 1 | 3 2 | 31 | | -0.223296 | | 1 1 | 4 2 | 32 | | 0.205243 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.060804 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.066752 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.083616 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.066752 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.083616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191151 Printed all double excitations greater than 0.058833 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.317189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2647490108 7.2041870517 2 0.3124224533 8.5014474128 3 0.3176293704 8.6431348331 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.994586079708711 @@ 1 2 -106.946912637186941 @@ 1 3 -106.941705720138188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4679 % Double Excitation Contribution (+/-): 1.2554 % / 2.2767 % ||T1||/||T2|| : 5.2261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.848900 | | 1 1 | 2 2 | 30 | | -0.348767 | | 1 1 | 3 2 | 31 | | -0.227170 | | 1 1 | 4 2 | 32 | | 0.225093 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.038685 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.043276 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.038685 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.043276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196436 Printed all double excitations greater than 0.037588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5742 % Double Excitation Contribution (+/-): 1.0444 % / 1.3814 % ||T1||/||T2|| : 6.3422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.555922 | | 2 2 | 2 1 | 58 | | 0.359848 | | 3 3 | 1 1 | 72 | | 0.555922 | | 3 3 | 2 1 | 73 | | 0.359848 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007208 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006468 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009433 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.010677 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.011114 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.006386 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007115 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.012360 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.013127 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006879 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006677 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.014111 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014946 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.009423 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009868 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007794 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008537 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008151 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009095 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006425 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008531 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009966 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009972 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011665 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.007045 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007981 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007208 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006468 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009433 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010677 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011114 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006386 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007115 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012360 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.013127 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006879 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006677 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014111 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014946 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009423 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009868 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007794 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008537 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008151 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009095 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006425 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008531 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009966 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009972 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011665 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.007045 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007981 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.012877 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.026404 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.016221 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016335 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021621 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012896 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008462 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010717 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012847 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.027532 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.027067 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.011518 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.026767 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023035 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.016543 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.013847 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011621 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012990 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014224 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016803 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.027067 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.011518 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023597 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.017863 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.011096 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.013166 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007254 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.008290 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008601 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008225 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009747 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.026767 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023035 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.017863 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011096 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010897 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016543 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.013847 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.013166 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007254 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006583 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011621 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012990 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.008290 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008601 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014224 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016803 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008225 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009747 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.012877 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.026404 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.016221 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016335 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021621 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012896 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008462 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010717 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012847 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006881 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007522 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007522 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006881 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007522 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.197559 Printed all double excitations greater than 0.006230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4017 % Double Excitation Contribution (+/-): 0.6169 % / 1.9814 % ||T1||/||T2|| : 6.1227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.573873 | | 2 2 | 2 1 | 58 | | -0.349359 | | 3 3 | 1 1 | 72 | | 0.573873 | | 3 3 | 2 1 | 73 | | 0.349359 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007698 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006912 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009896 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.010821 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.011610 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007091 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.012561 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.014035 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007014 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.014233 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.015680 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008750 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009939 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.007908 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.008927 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008326 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009510 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.008702 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.010375 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.010136 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012131 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006642 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007885 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007698 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006912 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009896 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010821 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011610 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007091 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012561 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014035 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007014 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014233 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.015680 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008750 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009939 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007908 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008927 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008326 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009510 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008702 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010375 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010136 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.012131 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006642 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007885 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013910 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028009 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.017127 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.017057 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.022501 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013196 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.008560 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010678 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012662 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.030347 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011584 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029712 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.022410 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.030126 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.013224 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018809 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.011691 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.014084 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.014690 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.017603 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011584 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029712 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.025039 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010349 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.019097 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.006793 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.014056 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007661 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.009334 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007971 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009644 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.022410 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.030126 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.010349 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.019097 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.011010 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.013224 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.018809 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.006793 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.014056 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.006759 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011691 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.014084 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007661 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.009334 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014690 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017603 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007971 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009644 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.013910 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028009 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017127 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.017057 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022501 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.013196 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008560 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010678 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012662 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007126 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007778 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007673 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007126 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007673 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197385 Printed all double excitations greater than 0.006448 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= 0.317629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264754 7.204331 2 0.312426 8.501549 3 0.317633 8.643238 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.941701945694234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4679 % Double Excitation Contribution (+/-): 1.2554 % / 2.2767 % ||T1||/||T2|| : 5.2261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.848900 | | 1 1 | 2 2 | 30 | | -0.348767 | | 1 1 | 3 2 | 31 | | -0.227170 | | 1 1 | 4 2 | 32 | | 0.225093 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.038685 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.043276 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.038685 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.043276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196436 Printed all double excitations greater than 0.037588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5742 % Double Excitation Contribution (+/-): 1.0444 % / 1.3814 % ||T1||/||T2|| : 6.3422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.555922 | | 2 2 | 2 1 | 58 | | 0.359848 | | 3 3 | 1 1 | 72 | | 0.555922 | | 3 3 | 2 1 | 73 | | 0.359848 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007208 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006468 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009433 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.010677 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.011114 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.006386 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007115 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.012360 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.013127 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006879 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006677 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.014111 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014946 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.009423 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009868 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007794 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008537 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008151 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009095 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006425 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008531 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009966 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009972 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011665 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.007045 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007981 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007208 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006468 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009433 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010677 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011114 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006386 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007115 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012360 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.013127 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006879 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006677 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014111 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014946 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009423 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009868 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007794 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008537 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008151 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009095 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006425 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008531 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009966 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009972 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011665 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.007045 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007981 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.012877 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.026404 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.016221 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016335 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021621 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012896 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008462 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010717 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012847 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.027532 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.027067 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.011518 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.026767 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023035 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.016543 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.013847 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011621 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012990 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014224 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016803 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.027067 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.011518 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023597 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.017863 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.011096 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.013166 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007254 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.008290 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008601 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008225 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009747 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.026767 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023035 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.017863 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011096 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010897 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016543 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.013847 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.013166 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007254 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006583 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011621 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012990 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.008290 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008601 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014224 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016803 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008225 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009747 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.012877 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.026404 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.016221 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016335 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021621 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012896 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008462 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010717 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012847 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006881 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007522 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007522 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006881 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007522 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.197559 Printed all double excitations greater than 0.006230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4017 % Double Excitation Contribution (+/-): 0.6169 % / 1.9814 % ||T1||/||T2|| : 6.1227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.573873 | | 2 2 | 2 1 | 58 | | -0.349359 | | 3 3 | 1 1 | 72 | | 0.573873 | | 3 3 | 2 1 | 73 | | 0.349359 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007698 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006912 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009896 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.010821 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.011610 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007091 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.012561 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.014035 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007014 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.014233 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.015680 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008750 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009939 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.007908 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.008927 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008326 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009510 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.008702 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.010375 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.010136 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012131 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006642 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007885 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007698 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006912 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009896 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010821 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011610 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007091 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012561 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014035 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007014 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014233 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.015680 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008750 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009939 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007908 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008927 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008326 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009510 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008702 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010375 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010136 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.012131 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006642 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007885 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013910 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028009 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.017127 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.017057 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.022501 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013196 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.008560 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010678 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012662 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.030347 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011584 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029712 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.022410 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.030126 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.013224 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018809 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.011691 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.014084 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.014690 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.017603 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011584 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029712 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.025039 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010349 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.019097 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.006793 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.014056 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007661 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.009334 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007971 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009644 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.022410 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.030126 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.010349 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.019097 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.011010 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.013224 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.018809 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.006793 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.014056 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.006759 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011691 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.014084 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007661 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.009334 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014690 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017603 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007971 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009644 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.013910 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028009 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017127 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.017057 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022501 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.013196 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008560 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010678 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012662 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007126 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007778 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007673 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007126 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007673 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197385 Printed all double excitations greater than 0.006448 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= 0.312426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264768 7.204707 2 0.312421 8.501418 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.946913730324326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4762 % Double Excitation Contribution (+/-): 1.2520 % / 2.2718 % ||T1||/||T2|| : 5.2324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.848951 | | 1 1 | 2 2 | 30 | | -0.348760 | | 1 1 | 3 2 | 31 | | -0.227161 | | 1 1 | 4 2 | 32 | | 0.225108 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.038626 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.043212 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.038626 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.043212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5779 % Double Excitation Contribution (+/-): 1.0425 % / 1.3796 % ||T1||/||T2|| : 6.3472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.555944 | | 2 2 | 2 1 | 58 | | 0.359850 | | 3 3 | 1 1 | 72 | | 0.555944 | | 3 3 | 2 1 | 73 | | 0.359850 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007204 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006465 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009431 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.010661 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.011098 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.006378 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007106 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.012345 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.013110 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006873 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006670 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.014099 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014932 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.009417 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009860 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007789 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008532 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008146 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009090 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006422 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008529 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009964 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009971 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011663 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.007043 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007979 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007204 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006465 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009431 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010661 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011098 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006378 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007106 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012345 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.013110 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006873 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006670 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014099 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014932 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009417 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009860 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007789 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008532 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008146 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009090 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006422 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008529 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009964 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009971 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011663 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.007043 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007979 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.012858 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.026377 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.016209 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016330 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021618 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012883 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008455 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010714 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012846 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.027484 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.027028 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.011501 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.026737 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023006 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.016526 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.013834 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011616 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012985 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014221 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016800 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.027028 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.011501 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023569 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.017848 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.011084 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.013154 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007248 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.008287 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008597 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008224 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009745 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.026737 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023006 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.017848 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011084 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010895 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016526 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.013834 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.013154 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007248 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006579 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011616 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012985 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.008287 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008597 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014221 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016800 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008224 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009745 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.012858 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.026377 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.016209 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016330 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021618 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012883 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008455 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010714 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012846 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006881 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007521 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007521 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006881 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007521 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.006225 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264873 7.207570 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264875 7.207603 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 -106.994460535434499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5584 % Double Excitation Contribution (+/-): 1.2149 % / 2.2267 % ||T1||/||T2|| : 5.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.849219 | | 1 1 | 2 2 | 30 | | -0.349051 | | 1 1 | 3 2 | 31 | | -0.227047 | | 1 1 | 4 2 | 32 | | 0.225432 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.037979 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.042594 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.037979 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.042594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037103 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.339510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2566224200 6.9830512679 2 0.3317350319 9.0269694099 3 0.3391876931 9.2297666357 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.002712670480648 @@ 2 2 -106.927600058557445 @@ 2 3 -106.920147397413544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3191 % Double Excitation Contribution : 8.6809 % ||T1||/||T2|| : 3.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.835727 | | 1 2 | 2 1 | 32 | | -0.336257 | | 1 2 | 3 1 | 33 | | -0.211321 | | 1 2 | 4 1 | 34 | | 0.213074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.073949 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.093822 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.061985 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064959 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.066268 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.081847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191122 Printed all double excitations greater than 0.058927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6793 % Double Excitation Contribution : 8.3207 % ||T1||/||T2|| : 3.3194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.797873 | | 2 1 | 2 2 | 17 | | 0.474181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.063245 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.081264 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.061448 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.079960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191499 Printed all double excitations greater than 0.057691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9466 % Double Excitation Contribution : 8.0534 % ||T1||/||T2|| : 3.3789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.277608 | | 1 2 | 2 1 | 32 | | 0.770781 | | 1 2 | 3 1 | 33 | | -0.391928 | | 1 2 | 4 1 | 34 | | -0.197870 | | 1 2 | 6 1 | 36 | | 0.209310 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | -0.061154 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.087071 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063199 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.073995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.191778 Printed all double excitations greater than 0.056757 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= 0.339188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256622 6.983046 2 0.331735 9.026958 3 0.339187 9.229753 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.920147900954589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3191 % Double Excitation Contribution : 8.6809 % ||T1||/||T2|| : 3.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.835727 | | 1 2 | 2 1 | 32 | | -0.336257 | | 1 2 | 3 1 | 33 | | -0.211320 | | 1 2 | 4 1 | 34 | | 0.213074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.073949 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.093822 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.061985 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064959 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.066268 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.081847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191122 Printed all double excitations greater than 0.058927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6793 % Double Excitation Contribution : 8.3207 % ||T1||/||T2|| : 3.3194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.797873 | | 2 1 | 2 2 | 17 | | 0.474181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.063245 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.081264 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.061448 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.079960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191499 Printed all double excitations greater than 0.057691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9466 % Double Excitation Contribution : 8.0534 % ||T1||/||T2|| : 3.3789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.277608 | | 1 2 | 2 1 | 32 | | 0.770781 | | 1 2 | 3 1 | 33 | | -0.391928 | | 1 2 | 4 1 | 34 | | -0.197870 | | 1 2 | 6 1 | 36 | | 0.209310 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | -0.061154 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.087071 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063199 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.073995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.191778 Printed all double excitations greater than 0.056757 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= 0.331735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256633 6.983338 2 0.331744 9.027216 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.927591006857924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3435 % Double Excitation Contribution : 8.6565 % ||T1||/||T2|| : 3.2484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.835835 | | 1 2 | 2 1 | 32 | | -0.336309 | | 1 2 | 3 1 | 33 | | -0.211375 | | 1 2 | 4 1 | 34 | | 0.213086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.073785 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.093659 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.061893 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064959 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.066080 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.081666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191148 Printed all double excitations greater than 0.058844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7027 % Double Excitation Contribution : 8.2973 % ||T1||/||T2|| : 3.3245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.798003 | | 2 1 | 2 2 | 17 | | 0.474213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.063075 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.081095 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.061272 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.079788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191523 Printed all double excitations greater than 0.057610 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256730 6.985968 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.002605500011256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5648 % Double Excitation Contribution : 8.4352 % ||T1||/||T2|| : 3.2947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.836876 | | 1 2 | 2 1 | 32 | | -0.336747 | | 1 2 | 3 1 | 33 | | -0.211510 | | 1 2 | 4 1 | 34 | | 0.213308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.072323 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.092220 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.061060 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064902 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.064338 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.080023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191379 Printed all double excitations greater than 0.058087 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.335798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2548684953 6.9353245477 2 0.3299637039 8.9787691224 3 0.3359987071 9.1429899141 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.004466595227569 @@ 2 2 -106.929371386587661 @@ 2 3 -106.923336383352819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9361 % Double Excitation Contribution (+/-): 0.8722 % / 2.1917 % ||T1||/||T2|| : 5.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.849351 | | 1 2 | 2 1 | 32 | | -0.361248 | | 1 2 | 3 1 | 33 | | -0.208578 | | 1 2 | 4 1 | 34 | | 0.236134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | 0.035744 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.046693 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.037243 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.041558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9298 % Double Excitation Contribution (+/-): 0.9748 % / 2.0954 % ||T1||/||T2|| : 5.6188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.809028 | | 2 1 | 2 2 | 17 | | 0.497588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040352 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.036586 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution (+/-): 0.7953 % / 2.0351 % ||T1||/||T2|| : 5.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.313764 | | 1 2 | 2 1 | 32 | | 0.766909 | | 1 2 | 3 1 | 33 | | -0.402463 | | 1 2 | 4 1 | 34 | | -0.221046 | | 1 2 | 6 1 | 36 | | 0.240017 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.040725 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.037005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033648 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= 0.335999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254871 6.935381 2 0.329966 8.978826 3 0.336001 9.143042 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.923334465361322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9361 % Double Excitation Contribution (+/-): 0.8722 % / 2.1917 % ||T1||/||T2|| : 5.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.849350 | | 1 2 | 2 1 | 32 | | -0.361249 | | 1 2 | 3 1 | 33 | | -0.208578 | | 1 2 | 4 1 | 34 | | 0.236134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | 0.035744 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.046693 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.037242 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.041558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9298 % Double Excitation Contribution (+/-): 0.9748 % / 2.0954 % ||T1||/||T2|| : 5.6188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.809028 | | 2 1 | 2 2 | 17 | | 0.497588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040352 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.036586 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution (+/-): 0.7953 % / 2.0351 % ||T1||/||T2|| : 5.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.313766 | | 1 2 | 2 1 | 32 | | 0.766908 | | 1 2 | 3 1 | 33 | | -0.402463 | | 1 2 | 4 1 | 34 | | -0.221046 | | 1 2 | 6 1 | 36 | | 0.240017 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.040725 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.037005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033648 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= 0.329966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254882 6.935703 2 0.329976 8.979098 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.929359311439541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9435 % Double Excitation Contribution (+/-): 0.8698 % / 2.1868 % ||T1||/||T2|| : 5.6318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.849392 | | 1 2 | 2 1 | 32 | | -0.361256 | | 1 2 | 3 1 | 33 | | -0.208596 | | 1 2 | 4 1 | 34 | | 0.236121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | 0.035677 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.046631 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.037177 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.041493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9371 % Double Excitation Contribution (+/-): 0.9721 % / 2.0908 % ||T1||/||T2|| : 5.6257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.809083 | | 2 1 | 2 2 | 17 | | 0.497593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040287 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.036522 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035003 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254931 6.937015 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.004404462402221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0351 % Double Excitation Contribution (+/-): 0.8377 % / 2.1272 % ||T1||/||T2|| : 5.7208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.849679 | | 1 2 | 2 1 | 32 | | -0.361610 | | 1 2 | 3 1 | 33 | | -0.208512 | | 1 2 | 4 1 | 34 | | 0.236429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | 0.034893 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.045868 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.036269 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.040641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034438 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.339510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2566224200 6.9830512679 2 0.3317350319 9.0269694099 3 0.3391876931 9.2297666357 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.002712670480634 @@ 3 2 -106.927600058557445 @@ 3 3 -106.920147397413544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3191 % Double Excitation Contribution : 8.6809 % ||T1||/||T2|| : 3.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.835727 | | 1 3 | 2 1 | 38 | | -0.336257 | | 1 3 | 3 1 | 39 | | -0.211321 | | 1 3 | 4 1 | 40 | | 0.213074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.066268 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.081847 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.073949 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.093822 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.061985 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191122 Printed all double excitations greater than 0.058927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6793 % Double Excitation Contribution : 8.3207 % ||T1||/||T2|| : 3.3194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.797873 | | 3 1 | 2 2 | 17 | | 0.474181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.061448 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.079960 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.063245 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.081264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191499 Printed all double excitations greater than 0.057691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9466 % Double Excitation Contribution : 8.0534 % ||T1||/||T2|| : 3.3789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.277608 | | 1 3 | 2 1 | 38 | | 0.770781 | | 1 3 | 3 1 | 39 | | -0.391928 | | 1 3 | 4 1 | 40 | | -0.197870 | | 1 3 | 6 1 | 42 | | 0.209310 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.073995 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | -0.061154 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.087071 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.191778 Printed all double excitations greater than 0.056757 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= 0.339188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256622 6.983046 2 0.331735 9.026958 3 0.339187 9.229753 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.920147900954589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3191 % Double Excitation Contribution : 8.6809 % ||T1||/||T2|| : 3.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.835727 | | 1 3 | 2 1 | 38 | | -0.336257 | | 1 3 | 3 1 | 39 | | -0.211320 | | 1 3 | 4 1 | 40 | | 0.213074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.066268 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.081847 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.073949 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.093822 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.061985 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191122 Printed all double excitations greater than 0.058927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6793 % Double Excitation Contribution : 8.3207 % ||T1||/||T2|| : 3.3194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.797873 | | 3 1 | 2 2 | 17 | | 0.474181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.061448 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.079960 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.063245 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.081264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191499 Printed all double excitations greater than 0.057691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9466 % Double Excitation Contribution : 8.0534 % ||T1||/||T2|| : 3.3789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.277608 | | 1 3 | 2 1 | 38 | | 0.770781 | | 1 3 | 3 1 | 39 | | -0.391928 | | 1 3 | 4 1 | 40 | | -0.197870 | | 1 3 | 6 1 | 42 | | 0.209310 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.073995 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | -0.061154 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.087071 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.191778 Printed all double excitations greater than 0.056757 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= 0.331735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256633 6.983338 2 0.331744 9.027216 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.927591006857924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3435 % Double Excitation Contribution : 8.6565 % ||T1||/||T2|| : 3.2484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.835835 | | 1 3 | 2 1 | 38 | | -0.336309 | | 1 3 | 3 1 | 39 | | -0.211375 | | 1 3 | 4 1 | 40 | | 0.213086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.066080 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.081666 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.073785 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.093659 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.061893 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191148 Printed all double excitations greater than 0.058844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7027 % Double Excitation Contribution : 8.2973 % ||T1||/||T2|| : 3.3245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.798003 | | 3 1 | 2 2 | 17 | | 0.474213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.061272 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.079788 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.063075 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.081095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191523 Printed all double excitations greater than 0.057610 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256730 6.985968 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.002605500011256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5648 % Double Excitation Contribution : 8.4352 % ||T1||/||T2|| : 3.2947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.836876 | | 1 3 | 2 1 | 38 | | -0.336747 | | 1 3 | 3 1 | 39 | | -0.211510 | | 1 3 | 4 1 | 40 | | 0.213308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.064338 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.080023 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.072323 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.092220 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.061060 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191379 Printed all double excitations greater than 0.058087 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.335798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2548684953 6.9353245477 2 0.3299637039 8.9787691224 3 0.3359987071 9.1429899141 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.004466595227555 @@ 3 2 -106.929371386587661 @@ 3 3 -106.923336383352805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9361 % Double Excitation Contribution (+/-): 0.8722 % / 2.1917 % ||T1||/||T2|| : 5.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.849351 | | 1 3 | 2 1 | 38 | | -0.361248 | | 1 3 | 3 1 | 39 | | -0.208578 | | 1 3 | 4 1 | 40 | | 0.236134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.041558 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | 0.035744 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.046693 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.037243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9298 % Double Excitation Contribution (+/-): 0.9748 % / 2.0954 % ||T1||/||T2|| : 5.6188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.809028 | | 3 1 | 2 2 | 17 | | 0.497588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040451 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040352 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.036586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution (+/-): 0.7953 % / 2.0351 % ||T1||/||T2|| : 5.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.313764 | | 1 3 | 2 1 | 38 | | 0.766909 | | 1 3 | 3 1 | 39 | | -0.402463 | | 1 3 | 4 1 | 40 | | -0.221046 | | 1 3 | 6 1 | 42 | | 0.240017 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.037005 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.040725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033648 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= 0.335999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254871 6.935381 2 0.329966 8.978826 3 0.336001 9.143042 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.923334465361322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9361 % Double Excitation Contribution (+/-): 0.8722 % / 2.1917 % ||T1||/||T2|| : 5.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.849350 | | 1 3 | 2 1 | 38 | | -0.361249 | | 1 3 | 3 1 | 39 | | -0.208578 | | 1 3 | 4 1 | 40 | | 0.236134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.041558 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | 0.035744 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.046693 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.037242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9298 % Double Excitation Contribution (+/-): 0.9748 % / 2.0954 % ||T1||/||T2|| : 5.6188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.809028 | | 3 1 | 2 2 | 17 | | 0.497588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040451 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040352 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.036586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution (+/-): 0.7953 % / 2.0351 % ||T1||/||T2|| : 5.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.313766 | | 1 3 | 2 1 | 38 | | 0.766908 | | 1 3 | 3 1 | 39 | | -0.402463 | | 1 3 | 4 1 | 40 | | -0.221046 | | 1 3 | 6 1 | 42 | | 0.240017 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.037005 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.040725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033648 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= 0.329966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254882 6.935703 2 0.329976 8.979098 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.929359311439541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9435 % Double Excitation Contribution (+/-): 0.8698 % / 2.1868 % ||T1||/||T2|| : 5.6318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.849392 | | 1 3 | 2 1 | 38 | | -0.361256 | | 1 3 | 3 1 | 39 | | -0.208596 | | 1 3 | 4 1 | 40 | | 0.236121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.041493 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | 0.035677 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.046631 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.037177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9371 % Double Excitation Contribution (+/-): 0.9721 % / 2.0908 % ||T1||/||T2|| : 5.6257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.809083 | | 3 1 | 2 2 | 17 | | 0.497593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040385 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040287 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.036522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035003 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254931 6.937015 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.004404462402221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0351 % Double Excitation Contribution (+/-): 0.8377 % / 2.1272 % ||T1||/||T2|| : 5.7208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.849679 | | 1 3 | 2 1 | 38 | | -0.361610 | | 1 3 | 3 1 | 39 | | -0.208512 | | 1 3 | 4 1 | 40 | | 0.236429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.040641 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | 0.034893 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.045868 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.036269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034438 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.402146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3202315637 8.7139441164 2 0.3216422121 8.7523298113 3 0.4013401033 10.9210197501 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.939103526779959 @@ 4 2 -106.937692878404022 @@ 4 3 -106.857994987182920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6840 % Double Excitation Contribution : 8.3160 % ||T1||/||T2|| : 3.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.567520 | | 2 3 | 2 1 | 29 | | 0.331145 | | 3 2 | 1 1 | 13 | | 0.567521 | | 3 2 | 2 1 | 14 | | 0.331146 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.063142 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.063142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8907 % Double Excitation Contribution : 8.1093 % ||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 3 | 1 1 | 28 | | -0.569865 | | 2 3 | 2 1 | 29 | | -0.329281 | | 3 2 | 1 1 | 13 | | 0.569861 | | 3 2 | 2 1 | 14 | | 0.329279 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.062827 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.062828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 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 : 10.9210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7162 % Double Excitation Contribution : 8.2838 % ||T1||/||T2|| : 3.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.354177 | | 2 3 | 2 1 | 29 | | 0.551968 | | 3 2 | 1 1 | 13 | | -0.354253 | | 3 2 | 2 1 | 14 | | 0.552087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.059377 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.059364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.191537 Printed all double excitations greater than 0.057563 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= 0.401340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320231 8.713933 2 0.321642 8.752315 3 0.401339 10.920994 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.857995930288226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6840 % Double Excitation Contribution : 8.3160 % ||T1||/||T2|| : 3.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.567522 | | 2 3 | 2 1 | 29 | | 0.331143 | | 3 2 | 1 1 | 13 | | 0.567522 | | 3 2 | 2 1 | 14 | | 0.331144 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.063142 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.063142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8907 % Double Excitation Contribution : 8.1093 % ||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 3 | 1 1 | 28 | | -0.569865 | | 2 3 | 2 1 | 29 | | -0.329281 | | 3 2 | 1 1 | 13 | | 0.569861 | | 3 2 | 2 1 | 14 | | 0.329279 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.062827 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.062828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 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 : 10.9210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7162 % Double Excitation Contribution : 8.2838 % ||T1||/||T2|| : 3.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.354174 | | 2 3 | 2 1 | 29 | | 0.551969 | | 3 2 | 1 1 | 13 | | -0.354250 | | 3 2 | 2 1 | 14 | | 0.552089 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.059377 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.059364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.191537 Printed all double excitations greater than 0.057563 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= 0.321642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320266 8.714888 2 0.321667 8.752992 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.937668556477902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8871 % Double Excitation Contribution : 8.1129 % ||T1||/||T2|| : 3.3654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.568295 | | 2 3 | 2 1 | 29 | | 0.331349 | | 3 2 | 1 1 | 13 | | 0.568295 | | 3 2 | 2 1 | 14 | | 0.331349 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.062158 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.062158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0995 % Double Excitation Contribution : 7.9005 % ||T1||/||T2|| : 3.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.570639 | | 2 3 | 2 1 | 29 | | -0.329505 | | 3 2 | 1 1 | 13 | | 0.570639 | | 3 2 | 2 1 | 14 | | 0.329505 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.061822 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.061822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056216 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320271 8.715018 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.939064052636937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8913 % Double Excitation Contribution : 8.1087 % ||T1||/||T2|| : 3.3664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.568289 | | 2 3 | 2 1 | 29 | | 0.331370 | | 3 2 | 1 1 | 13 | | 0.568289 | | 3 2 | 2 1 | 14 | | 0.331370 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.062137 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.062137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.191720 Printed all double excitations greater than 0.056952 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.400655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3176368838 8.6433392835 2 0.3213530591 8.7444615592 3 0.4001666594 10.8890887174 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.941698206726215 @@ 4 2 -106.937982031357251 @@ 4 3 -106.859168431077137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3229 % Double Excitation Contribution (+/-): 0.6371 % / 2.0400 % ||T1||/||T2|| : 6.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.573716 | | 2 3 | 2 1 | 29 | | 0.349169 | | 3 2 | 1 1 | 13 | | 0.573716 | | 3 2 | 2 1 | 14 | | 0.349169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007134 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007134 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007687 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007790 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007790 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007687 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017316 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022516 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014934 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017695 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012127 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010952 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012677 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011176 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011934 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012876 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014347 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014495 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015926 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008009 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009023 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008404 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009589 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008730 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010406 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010153 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012152 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.011999 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021264 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023009 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027787 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013556 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017009 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011810 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014054 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014737 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017689 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007246 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007146 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008880 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.010060 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006654 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007899 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007451 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012035 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010594 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.015137 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006927 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010813 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007729 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009183 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007994 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009668 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007754 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006945 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009905 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007754 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006945 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009905 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016476 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023580 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.031515 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019609 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008889 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013585 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011176 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011934 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012876 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014347 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014495 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015926 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008009 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009023 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008404 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009589 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008730 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010406 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023580 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031515 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019609 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.017316 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022516 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007246 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007146 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008880 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010060 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008889 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013585 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.017695 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012127 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010952 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012677 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010153 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012152 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014934 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006654 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007899 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021264 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027787 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017009 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.014054 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017689 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016476 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.011999 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007451 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012035 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015137 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010813 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009183 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009668 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023009 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010594 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013556 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006927 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011810 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007729 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014737 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.006545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2000 % Double Excitation Contribution (+/-): 0.6725 % / 2.1275 % ||T1||/||T2|| : 5.8918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.585100 | | 2 3 | 2 1 | 29 | | -0.339492 | | 3 2 | 1 1 | 13 | | 0.585099 | | 3 2 | 2 1 | 14 | | 0.339491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007300 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007300 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007873 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007873 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007873 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007873 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017766 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023046 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015354 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017816 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012155 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010824 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012421 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011452 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012207 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013173 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014691 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014810 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016255 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008187 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009212 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008556 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009774 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008918 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010620 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010338 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012376 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012724 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021832 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024125 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028482 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014205 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017403 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.012377 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014319 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015323 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017988 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007100 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006965 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008685 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009816 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007670 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007340 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011926 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010832 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014846 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007140 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010690 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008008 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008954 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008059 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009275 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007929 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007100 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010102 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007929 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007100 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010102 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017628 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024652 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032550 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020246 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010160 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.014188 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011452 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.012207 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013173 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014691 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.014810 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.016255 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008187 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.009212 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008556 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009774 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008918 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010620 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024653 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.032550 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.020246 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.017766 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023046 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.007101 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006965 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008685 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009816 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.010160 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.014188 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017816 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012155 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010824 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012421 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010338 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012376 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015354 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007670 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021832 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.028482 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.017403 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.014319 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017988 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.017628 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012724 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007340 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011926 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014846 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010690 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008954 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009275 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.024125 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010832 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014205 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007140 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.012377 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.008008 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015323 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.006693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0385 % Double Excitation Contribution (+/-): 0.8275 % / 2.1340 % ||T1||/||T2|| : 5.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.378897 | | 2 3 | 2 1 | 29 | | 0.555537 | | 3 2 | 1 1 | 13 | | -0.378868 | | 3 2 | 2 1 | 14 | | 0.555492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006894 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006895 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007421 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007542 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007542 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007421 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011167 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015800 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010597 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.029612 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.018890 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016977 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021288 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007593 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007756 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007904 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.009993 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.010992 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009484 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010234 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007547 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007705 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.027588 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015597 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.019003 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.020014 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.013175 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.011145 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007591 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008859 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010662 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012683 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.010211 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.011450 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011532 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012883 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.013840 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.015645 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.007304 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.008386 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008519 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009720 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.008084 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009744 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.010211 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.012233 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015576 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019284 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.022573 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.025884 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009812 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.016498 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011552 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013955 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013686 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016579 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011495 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016583 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.022183 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012933 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007368 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009575 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016274 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021869 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007756 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007905 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009994 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.010993 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009485 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010235 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007548 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016584 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022184 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012934 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011168 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.015801 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.010212 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.011451 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011533 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012884 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.013842 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.015646 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.007305 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.008387 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008520 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009720 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016275 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021871 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.029615 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.018891 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016979 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021290 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007594 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007705 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.010598 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007369 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009576 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.008085 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009744 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.010211 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.012234 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015599 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.020015 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.011145 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008860 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.012684 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011496 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.027590 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015577 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019285 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.025886 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.016499 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013956 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016580 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.019005 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.022575 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013176 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009813 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.007592 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011553 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.010663 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.006884 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= 0.400167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317632 8.643217 2 0.321349 8.744339 3 0.400162 10.888958 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.859173249136759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3229 % Double Excitation Contribution (+/-): 0.6372 % / 2.0400 % ||T1||/||T2|| : 6.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.573718 | | 2 3 | 2 1 | 29 | | 0.349165 | | 3 2 | 1 1 | 13 | | 0.573719 | | 3 2 | 2 1 | 14 | | 0.349165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007134 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007134 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007687 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007790 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007790 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007687 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017316 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022516 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014934 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017695 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012127 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010952 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012677 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011176 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011934 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012876 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014347 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014495 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015926 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008009 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009023 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008404 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009589 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008730 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010406 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010153 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012152 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.011999 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021264 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023009 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027787 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013556 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017009 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011810 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014054 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014737 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017689 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007245 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007146 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008880 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.010060 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006654 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007899 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007450 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012035 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010594 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.015137 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006927 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010813 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007729 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009182 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007994 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009667 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007754 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006945 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009905 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007754 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006945 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009905 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016476 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023580 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.031515 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019609 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008889 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013585 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011176 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011934 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012876 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014347 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014495 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015926 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008009 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009023 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008404 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009589 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008730 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010406 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023580 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031515 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019609 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.017316 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022516 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007245 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007146 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008880 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010060 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008889 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013585 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.017695 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012127 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010952 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012677 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010153 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012152 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014934 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006654 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007899 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021264 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027787 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017009 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.014054 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017689 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016476 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.011999 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007450 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012035 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015137 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010813 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009182 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009667 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023009 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010594 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013556 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006927 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011810 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007729 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014737 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.006545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2000 % Double Excitation Contribution (+/-): 0.6725 % / 2.1275 % ||T1||/||T2|| : 5.8918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.585100 | | 2 3 | 2 1 | 29 | | -0.339492 | | 3 2 | 1 1 | 13 | | 0.585099 | | 3 2 | 2 1 | 14 | | 0.339491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007300 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007300 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007873 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007873 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007873 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007873 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017766 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023046 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015354 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017816 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012155 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010824 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012421 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011452 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012207 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013173 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014691 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014810 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016255 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008187 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009212 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008556 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009774 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008918 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010620 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010338 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012376 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012724 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021832 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024125 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028482 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014205 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017403 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.012377 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014319 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015323 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017988 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007100 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006965 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008685 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009816 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007670 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007340 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011926 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010832 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014846 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007140 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010690 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008008 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008954 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008059 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009275 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007929 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007100 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010102 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007929 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007100 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010102 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017628 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024652 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032550 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020246 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010160 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.014188 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011452 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.012207 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013173 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014691 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.014810 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.016255 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008187 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.009212 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008556 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009774 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008918 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010620 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024653 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.032550 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.020246 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.017766 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023046 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.007101 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006965 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008685 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009816 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.010160 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.014188 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017816 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012155 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010824 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012421 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010338 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012376 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015354 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007670 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021832 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.028482 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.017403 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.014319 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017988 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.017628 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012724 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007340 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011926 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014846 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010690 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008954 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009275 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.024125 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010832 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014205 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007140 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.012377 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.008008 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015323 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.006693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0385 % Double Excitation Contribution (+/-): 0.8275 % / 2.1340 % ||T1||/||T2|| : 5.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.378892 | | 2 3 | 2 1 | 29 | | 0.555540 | | 3 2 | 1 1 | 13 | | -0.378863 | | 3 2 | 2 1 | 14 | | 0.555495 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006895 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006895 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007421 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007542 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007542 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007421 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011167 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015800 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010597 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.029612 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.018890 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016978 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021288 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007593 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007756 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007904 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.009993 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.010992 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009484 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010234 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007547 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007705 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.027588 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015597 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.019003 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.020014 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.013175 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.011144 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007591 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008859 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010662 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012683 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.010211 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.011450 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011532 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012883 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.013841 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.015645 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.007304 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.008386 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008519 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009720 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.008084 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009744 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.010211 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.012233 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015576 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019284 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.022573 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.025884 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009812 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.016498 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011553 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013955 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013686 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016579 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011495 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016583 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.022182 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012933 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007368 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009575 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016274 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021869 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007756 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007905 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009994 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.010993 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009484 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010235 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007548 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016584 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022184 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012934 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011168 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.015801 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.010212 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.011451 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011533 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012884 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.013842 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.015646 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.007305 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.008387 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008520 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009720 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016275 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021871 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.029615 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.018891 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016979 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021290 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007594 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007705 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.010597 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007369 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009576 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.008085 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009745 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.010211 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.012234 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015598 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.020015 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.011145 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008860 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.012684 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011496 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.027590 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015577 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019285 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.025887 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.016499 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013956 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016580 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.019004 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.022575 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013176 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009813 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.007591 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011554 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.010663 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.006884 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= 0.321349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317617 8.642791 2 0.321370 8.744911 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.937965497863019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3975 % Double Excitation Contribution (+/-): 0.6181 % / 1.9844 % ||T1||/||T2|| : 6.1176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.574013 | | 2 3 | 2 1 | 29 | | 0.349205 | | 3 2 | 1 1 | 13 | | 0.574013 | | 3 2 | 2 1 | 14 | | 0.349204 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007128 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007128 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007675 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007781 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007781 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007675 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017214 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022476 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014395 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017437 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011972 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010892 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012655 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.010839 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011630 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012580 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014058 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014250 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015698 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007915 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008935 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008335 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009520 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008709 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010383 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010143 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012140 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.011608 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020651 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022447 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027215 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013242 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016672 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011698 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013943 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014699 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017651 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007095 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007017 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008754 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009942 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006643 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007885 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007174 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011743 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010359 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014866 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006801 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010651 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007663 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009118 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007972 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009649 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007705 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006918 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009904 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007705 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006918 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009904 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016009 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023035 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.030994 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019302 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008641 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013312 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010839 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011630 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012580 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014058 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014250 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015698 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007915 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008935 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008335 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009520 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008709 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010383 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023035 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030994 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019302 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.017214 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022476 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007095 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007017 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008754 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009942 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008641 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013312 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.017437 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011972 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010892 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012655 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010143 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012140 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014395 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006643 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007885 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.020651 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027215 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.016672 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013944 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017651 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016009 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.011608 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007174 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011743 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.014866 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010651 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009118 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009649 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022447 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010359 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013242 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006801 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011698 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007663 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014699 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197380 Printed all double excitations greater than 0.006453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2768 % Double Excitation Contribution (+/-): 0.6520 % / 2.0712 % ||T1||/||T2|| : 5.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.585497 | | 2 3 | 2 1 | 29 | | -0.339391 | | 3 2 | 1 1 | 13 | | 0.585497 | | 3 2 | 2 1 | 14 | | 0.339391 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007296 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007296 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007863 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007863 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007863 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007863 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017661 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023008 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014815 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017559 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012003 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010759 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012392 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011104 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011893 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012865 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014391 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014558 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016021 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008091 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009122 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008484 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009703 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008897 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010597 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010327 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012363 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012319 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021218 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023544 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027907 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013882 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017062 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.012261 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014207 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015283 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017953 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.006945 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006830 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008554 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009692 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007652 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007078 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011652 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010586 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014582 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007013 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010534 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007935 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008885 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008028 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009253 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007880 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007074 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010103 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007880 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007074 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010103 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017206 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024124 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032029 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019939 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009984 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013942 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011104 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.011893 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.012865 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014391 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.014558 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.016021 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008091 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.009122 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008484 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009703 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008897 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010597 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024124 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.032029 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.019939 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.017661 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023008 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006945 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006830 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008554 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009692 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009984 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013942 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017559 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012003 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010759 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012392 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010327 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012363 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.014815 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007652 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021218 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.027907 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.017062 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.014207 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017953 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.017206 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012319 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007078 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011652 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014582 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010534 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008885 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009253 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.023544 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010586 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013882 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007013 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.012261 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007935 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015283 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.006601 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317636 8.643307 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.941699375270673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4012 % Double Excitation Contribution (+/-): 0.6171 % / 1.9817 % ||T1||/||T2|| : 6.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.574002 | | 2 3 | 2 1 | 29 | | 0.349232 | | 3 2 | 1 1 | 13 | | 0.574001 | | 3 2 | 2 1 | 14 | | 0.349232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007128 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007128 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007675 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007780 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007780 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007675 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017210 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022469 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014376 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017427 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011965 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010889 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012651 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.010825 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011613 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012565 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014040 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014237 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015684 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007910 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008930 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008328 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009512 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008704 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010378 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010137 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012134 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.011595 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020627 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022422 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027186 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013232 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016661 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011695 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013941 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014692 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017644 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007089 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007012 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008747 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009935 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006639 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007881 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007170 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011731 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010349 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014855 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006793 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010642 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007659 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009115 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007967 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009644 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007699 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006914 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009897 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007699 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006914 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009897 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015984 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023011 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.030968 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019290 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008630 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013300 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010825 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011613 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012565 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014040 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014237 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015684 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007910 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008930 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008328 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009512 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008704 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010378 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023011 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030968 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019290 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.017210 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022469 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007089 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007012 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008747 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009935 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008630 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013300 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.017427 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011965 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010889 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012651 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010137 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012134 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014376 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006639 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007881 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.020627 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027186 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.016661 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013941 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017644 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015984 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.011595 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007170 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011731 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.014855 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010642 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009115 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009644 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022422 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010349 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013232 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006793 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011695 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007659 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014692 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.006448 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9748603875 Total MP2 energy: -107.2533007721 Total CC2 energy: -107.2572304235 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2302667 | 6.26588 | 50537.701 | 92.23 | | ^1A1 | 2 | 0.2911899 | 7.92368 | 63908.788 | 92.71 | | ^1A1 | 3 | 0.2976434 | 8.09929 | 65325.176 | 91.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2293965 | 6.24220 | 50346.702 | 96.87 | | ^3A1 | 2 | 0.2857414 | 7.77542 | 62712.978 | 97.54 | | ^3A1 | 3 | 0.2896248 | 7.88109 | 63565.287 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2254820 | 6.13568 | 49487.580 | 92.22 | | ^1B1 | 2 | 0.2971988 | 8.08719 | 65227.587 | 92.33 | | ^1B1 | 3 | 0.3075430 | 8.36867 | 67497.890 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2248674 | 6.11895 | 49352.686 | 97.19 | | ^3B1 | 2 | 0.2961126 | 8.05763 | 64989.212 | 97.02 | | ^3B1 | 3 | 0.3051183 | 8.30269 | 66965.734 | 97.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2254820 | 6.13568 | 49487.580 | 92.22 | | ^1B2 | 2 | 0.2971988 | 8.08719 | 65227.587 | 92.33 | | ^1B2 | 3 | 0.3075430 | 8.36867 | 67497.890 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2248674 | 6.11895 | 49352.686 | 97.19 | | ^3B2 | 2 | 0.2961126 | 8.05763 | 64989.212 | 97.02 | | ^3B2 | 3 | 0.3051183 | 8.30269 | 66965.734 | 97.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2911896 | 7.92367 | 63908.732 | 92.33 | | ^1A2 | 2 | 0.2924527 | 7.95804 | 64185.941 | 92.59 | | ^1A2 | 3 | 0.3676310 | 10.00375 | 80685.672 | 92.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2896271 | 7.88115 | 63565.790 | 97.39 | | ^3A2 | 2 | 0.2921417 | 7.94958 | 64117.691 | 97.25 | | ^3A2 | 3 | 0.3666266 | 9.97642 | 80465.244 | 97.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0269637148 2 ^1A1 -106.9660405559 3 ^1A1 -106.9595870168 1 ^3A1 -107.0278339681 2 ^3A1 -106.9714890702 3 ^3A1 -106.9676056641 1 ^1B1 -107.0317484174 2 ^1B1 -106.9600316685 3 ^1B1 -106.9496874038 1 ^3B1 -107.0323630397 2 ^3B1 -106.9611177817 3 ^3B1 -106.9521120882 1 ^1B2 -107.0317484174 2 ^1B2 -106.9600316685 3 ^1B2 -106.9496874038 1 ^3B2 -107.0323630397 2 ^3B2 -106.9611177817 3 ^3B2 -106.9521120882 1 ^1A2 -106.9660408109 2 ^1A2 -106.9647777547 3 ^1A2 -106.8895994473 1 ^3A2 -106.9676033705 2 ^3A2 -106.9650887270 3 ^3A2 -106.8906037906 Total SCF energy: -106.9748603875 Total RSTAR energy: -107.2572304235 Total CCSD energy: -107.2508315804 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2702671 | 7.35434 | 59316.780 | 95.40 | | ^1A1 | 2 | 0.3206472 | 8.72525 | 70373.921 | 95.32 | | ^1A1 | 3 | 0.3371432 | 9.17413 | 73994.377 | 95.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2682040 | 7.29820 | 58863.979 | 98.36 | | ^3A1 | 2 | 0.3110709 | 8.46467 | 68272.168 | 98.64 | | ^3A1 | 3 | 0.3171886 | 8.63114 | 69614.860 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2585374 | 7.03516 | 56742.408 | 95.18 | | ^1B1 | 2 | 0.3340301 | 9.08942 | 73311.123 | 95.43 | | ^1B1 | 3 | 0.3395105 | 9.23855 | 74513.934 | 95.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2558185 | 6.96118 | 56145.679 | 98.43 | | ^3B1 | 2 | 0.3316484 | 9.02461 | 72788.406 | 98.45 | | ^3B1 | 3 | 0.3357979 | 9.13752 | 73699.113 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2585374 | 7.03516 | 56742.408 | 95.18 | | ^1B2 | 2 | 0.3340301 | 9.08942 | 73311.123 | 95.43 | | ^1B2 | 3 | 0.3395105 | 9.23855 | 74513.934 | 95.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2558185 | 6.96118 | 56145.679 | 98.43 | | ^3B2 | 2 | 0.3316484 | 9.02461 | 72788.406 | 98.45 | | ^3B2 | 3 | 0.3357979 | 9.13752 | 73699.113 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3206463 | 8.72523 | 70373.732 | 95.14 | | ^1A2 | 2 | 0.3219717 | 8.76129 | 70664.609 | 95.39 | | ^1A2 | 3 | 0.4021463 | 10.94296 | 88260.916 | 95.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3171862 | 8.63107 | 69614.318 | 98.54 | | ^3A2 | 2 | 0.3214799 | 8.74791 | 70556.689 | 98.46 | | ^3A2 | 3 | 0.4006548 | 10.90237 | 87933.559 | 98.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9805644443 2 ^1A1 -106.9301843987 3 ^1A1 -106.9136883873 1 ^3A1 -106.9826275532 2 ^3A1 -106.9397606898 3 ^3A1 -106.9336429374 1 ^1B1 -106.9922941430 2 ^1B1 -106.9168015247 3 ^1B1 -106.9113211134 1 ^3B1 -106.9950130437 2 ^3B1 -106.9191831967 3 ^3B1 -106.9150337101 1 ^1B2 -106.9922941430 2 ^1B2 -106.9168015247 3 ^1B2 -106.9113211134 1 ^3B2 -106.9950130437 2 ^3B2 -106.9191831967 3 ^3B2 -106.9150337101 1 ^1A2 -106.9301852592 2 ^1A2 -106.9288599261 3 ^1A2 -106.8486852550 1 ^3A2 -106.9336454059 2 ^3A2 -106.9293516497 3 ^3A2 -106.8501768018 Total SCF energy: -106.9748603875 Total RSTAR energy: -107.2508315804 Total CC3 energy: -107.2593350905 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2664162 | 7.24955 | 58471.595 | 91.35 | | ^1A1 | 2 | 0.3202686 | 8.71495 | 70290.826 | 92.27 | | ^1A1 | 3 | 0.3338968 | 9.08580 | 73281.886 | 90.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2648746 | 7.20760 | 58133.245 | 96.56 | | ^3A1 | 2 | 0.3124214 | 8.50142 | 68568.562 | 97.58 | | ^3A1 | 3 | 0.3176331 | 8.64324 | 69712.417 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2567296 | 6.98597 | 56345.632 | 91.56 | | ^1B1 | 2 | 0.3317441 | 9.02722 | 72809.410 | 91.70 | | ^1B1 | 3 | 0.3391872 | 9.22975 | 74442.983 | 91.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2549306 | 6.93702 | 55950.805 | 97.04 | | ^3B1 | 2 | 0.3299758 | 8.97910 | 72421.312 | 96.94 | | ^3B1 | 3 | 0.3360006 | 9.14304 | 73743.613 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2567296 | 6.98597 | 56345.632 | 91.56 | | ^1B2 | 2 | 0.3317441 | 9.02722 | 72809.410 | 91.70 | | ^1B2 | 3 | 0.3391872 | 9.22975 | 74442.983 | 91.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2549306 | 6.93702 | 55950.805 | 97.04 | | ^3B2 | 2 | 0.3299758 | 8.97910 | 72421.312 | 96.94 | | ^3B2 | 3 | 0.3360006 | 9.14304 | 73743.613 | 97.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3202710 | 8.71502 | 70291.367 | 91.89 | | ^1A2 | 2 | 0.3216665 | 8.75299 | 70597.643 | 92.10 | | ^1A2 | 3 | 0.4013392 | 10.92099 | 88083.763 | 91.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3176357 | 8.64331 | 69712.981 | 97.40 | | ^3A2 | 2 | 0.3213696 | 8.74491 | 70532.472 | 97.28 | | ^3A2 | 3 | 0.4001618 | 10.88896 | 87825.372 | 97.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9929188967 2 ^1A1 -106.9390665171 3 ^1A1 -106.9254382457 1 ^3A1 -106.9944605354 2 ^3A1 -106.9469137303 3 ^3A1 -106.9417019457 1 ^1B1 -107.0026055000 2 ^1B1 -106.9275910069 3 ^1B1 -106.9201479010 1 ^3B1 -107.0044044624 2 ^3B1 -106.9293593114 3 ^3B1 -106.9233344654 1 ^1B2 -107.0026055000 2 ^1B2 -106.9275910069 3 ^1B2 -106.9201479010 1 ^3B2 -107.0044044624 2 ^3B2 -106.9293593114 3 ^3B2 -106.9233344654 1 ^1A2 -106.9390640526 2 ^1A2 -106.9376685565 3 ^1A2 -106.8579959303 1 ^3A2 -106.9416993753 2 ^3A2 -106.9379654979 3 ^3A2 -106.8591732491 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5940.394 723.448 Date and time (Linux) : Wed Oct 9 17:25:16 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 39 minutes 2 seconds Total wall time used in DALTON: 12 minutes 4 seconds Date and time (Linux) : Wed Oct 9 17:25:16 2019 Host name : nazare072.cluster